data_4677 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4677 _Entry.Title ; Solution Structure of the Cysteine-rich Domain of the Escherichia coli Chaperone Protein DnaJ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-03-02 _Entry.Accession_date 2000-03-02 _Entry.Last_release_date 2000-03-02 _Entry.Original_release_date 2000-03-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Maria Martinez-Yamout . . . . 4677 2 Glen Legge . B . . 4677 3 Ouwen Zhang . . . . 4677 4 Peter Wright . E. . . 4677 5 Jane Dyson . . . . 4677 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4677 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 300 4677 '15N chemical shifts' 81 4677 '1H chemical shifts' 482 4677 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-02-04 2000-03-02 update BMRB 'update entry release, etc.' 4677 1 . . 2001-05-03 2000-03-02 original author 'original release' 4677 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4677 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20351465 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of the Cysteine-rich Domain of the Escherichia coli Chaperone Protein DnaJ ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 300 _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 805 _Citation.Page_last 818 _Citation.Year 2000 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Maria Martinez-Yamout . . . . 4677 1 2 Glen Legge . B . . 4677 1 3 Ouwen Zhang . . . . 4677 1 4 Peter Wright . E. . . 4677 1 5 Jane Dyson . . . . 4677 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 4677 1 'chaperone domain' 4677 1 'distance geometry' 4677 1 'protein folding' 4677 1 'simulated annealing' 4677 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4677 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation 'Delaglio et al J. Biomol. NMR 6 277 (1995)' _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 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F Delaglio F. . . . 4677 2 2 S Grzesiek S. . . . 4677 2 3 'G W' Vuister G. W. . . 4677 2 4 G Zhu G. . . . 4677 2 5 J Pfeifer J. . . . 4677 2 6 A Bax A. . . . 4677 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4677 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Johnson and Blevins J. Chem. Phys. 29, 1012 (1994)' _Citation.Title ; NMRView: A computer program for the visualization and analysis of NMR data. ; _Citation.Status . _Citation.Type . _Citation.Journal_abbrev 'J. Chem. Phys.' _Citation.Journal_name_full . _Citation.Journal_volume 29 _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 1012 _Citation.Page_last 1014 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 . Johnson B. A. . . 4677 3 2 . Blevins R. A. . . 4677 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CRD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CRD _Assembly.Entry_ID 4677 _Assembly.ID 1 _Assembly.Name 'cysteine-rich domain of DnaJ Chaperone' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _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 monomer 4677 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 'CRD monomer' 1 $CRD . . . native . . . . . 4677 1 2 Zn1 2 $ZN . . . native . . . . . 4677 1 3 Zn2 2 $ZN . . . native . . . . . 4677 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 4677 1 2 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 4677 1 3 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 67 67 SG . . . . . . . . . . . . 4677 1 4 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 70 70 SG . . . . . . . . . . . . 4677 1 5 coordination single . 3 . 2 ZN 1 1 ZN . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 4677 1 6 coordination single . 3 . 2 ZN 1 1 ZN . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 4677 1 7 coordination single . 3 . 2 ZN 1 1 ZN . 1 . 1 CYS 53 53 SG . . . . . . . . . . . . 4677 1 8 coordination single . 3 . 2 ZN 1 1 ZN . 1 . 1 CYS 56 56 SG . . . . . . . . . . . . 4677 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CRD abbreviation 4677 1 'cysteine-rich domain of DnaJ Chaperone' system 4677 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; subunit of chaperone DnaJ, exact function of subunit unknown thought to bind to unfolded proteins and thought to mediate interaction of DnaJ with DnaK ; 4677 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CRD _Entity.Sf_category entity _Entity.Sf_framecode CRD _Entity.Entry_ID 4677 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cysteine-rich domain of DnaJ' _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 ; GVTKEIRIPTLEECDVCHGS GAKPGTQPQTCPTCHGSGQV QMRQGFFAVQQTCPHCQGRG TLIKDPCNKCHGHGRVERS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8518 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . no PDB 1EXK . 'Solution Structure Of The Cysteine-Rich Domain Of The Escherichia Coli Chaperone Protein Dnaj' . . . . . 98.73 79 100.00 100.00 1.58e-37 . . . . 4677 1 . no DBJ BAB33438 . 'DnaJ protein [Escherichia coli O157:H7 str. Sakai]' . . . . . 100.00 376 100.00 100.00 8.32e-41 . . . . 4677 1 . no DBJ BAB96590 . 'chaperone Hsp40, co-chaperone with DnaK [Escherichia coli W3110]' . . . . . 100.00 376 100.00 100.00 8.18e-41 . . . . 4677 1 . no DBJ BAF79748 . 'DnaJ [Escherichia coli]' . . . . . 100.00 239 100.00 100.00 8.18e-40 . . . . 4677 1 . no DBJ BAF79749 . 'DnaJ [Escherichia fergusonii]' . . . . . 100.00 239 100.00 100.00 8.18e-40 . . . . 4677 1 . no DBJ BAF79793 . 'DnaJ [Shigella boydii]' . . . . . 100.00 239 100.00 100.00 8.82e-40 . . . . 4677 1 . no GenBank AAA00009 . 'DnaJ [Escherichia coli]' . . . . . 100.00 376 100.00 100.00 8.18e-41 . . . . 4677 1 . no GenBank AAA23693 . 'heat shock protein dnaJ' . . . . . 100.00 376 100.00 100.00 8.18e-41 . . . . 4677 1 . no GenBank AAC73126 . 'chaperone Hsp40, co-chaperone with DnaK [Escherichia coli str. K-12 substr. MG1655]' . . . . . 100.00 376 100.00 100.00 8.18e-41 . . . . 4677 1 . no GenBank AAG54315 . 'chaperone with DnaK; heat shock protein [Escherichia coli O157:H7 EDL933]' . . . . . 100.00 376 100.00 100.00 8.32e-41 . . . . 4677 1 . no GenBank AAN41681 . 'chaperone with DnaK; heat shock protein [Shigella flexneri 2a str. 301]' . . . . . 100.00 376 100.00 100.00 7.46e-41 . . . . 4677 1 . no REF AP_000679 . 'chaperone Hsp40, co-chaperone with DnaK [Escherichia coli W3110]' . . . . . 100.00 376 100.00 100.00 8.18e-41 . . . . 4677 1 . no REF NP_285707 . 'chaperone protein DnaJ [Escherichia coli O157:H7 EDL933]' . . . . . 100.00 376 100.00 100.00 8.32e-41 . . . . 4677 1 . no REF NP_308042 . 'chaperone protein DnaJ [Escherichia coli O157:H7 str. Sakai]' . . . . . 100.00 376 100.00 100.00 8.32e-41 . . . . 4677 1 . no REF NP_414556 . 'chaperone Hsp40, co-chaperone with DnaK [Escherichia coli str. K-12 substr. MG1655]' . . . . . 100.00 376 100.00 100.00 8.18e-41 . . . . 4677 1 . no REF NP_705974 . 'chaperone protein DnaJ [Shigella flexneri 2a str. 301]' . . . . . 100.00 376 100.00 100.00 7.46e-41 . . . . 4677 1 . no SWISS-PROT A7ZHA5 . 'Chaperone protein dnaJ' . . . . . 100.00 376 100.00 100.00 8.32e-41 . . . . 4677 1 . no SWISS-PROT A7ZVV8 . 'Chaperone protein dnaJ' . . . . . 100.00 376 100.00 100.00 8.32e-41 . . . . 4677 1 . no SWISS-PROT B1IRF9 . 'Chaperone protein dnaJ' . . . . . 100.00 376 100.00 100.00 8.32e-41 . . . . 4677 1 . no SWISS-PROT P08622 . 'Chaperone protein dnaJ (Heat shock protein J) (HSP40)' . . . . . 100.00 376 100.00 100.00 8.18e-41 . . . . 4677 1 . no SWISS-PROT Q0T8H5 . 'Chaperone protein dnaJ' . . . . . 100.00 376 100.00 100.00 7.78e-41 . . . . 4677 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CRD abbreviation 4677 1 'cysteine-rich domain of DnaJ' common 4677 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 . GLY . 4677 1 2 . VAL . 4677 1 3 . THR . 4677 1 4 . LYS . 4677 1 5 . GLU . 4677 1 6 . ILE . 4677 1 7 . ARG . 4677 1 8 . ILE . 4677 1 9 . PRO . 4677 1 10 . THR . 4677 1 11 . LEU . 4677 1 12 . GLU . 4677 1 13 . GLU . 4677 1 14 . CYS . 4677 1 15 . ASP . 4677 1 16 . VAL . 4677 1 17 . CYS . 4677 1 18 . HIS . 4677 1 19 . GLY . 4677 1 20 . SER . 4677 1 21 . GLY . 4677 1 22 . ALA . 4677 1 23 . LYS . 4677 1 24 . PRO . 4677 1 25 . GLY . 4677 1 26 . THR . 4677 1 27 . GLN . 4677 1 28 . PRO . 4677 1 29 . GLN . 4677 1 30 . THR . 4677 1 31 . CYS . 4677 1 32 . PRO . 4677 1 33 . THR . 4677 1 34 . CYS . 4677 1 35 . HIS . 4677 1 36 . GLY . 4677 1 37 . SER . 4677 1 38 . GLY . 4677 1 39 . GLN . 4677 1 40 . VAL . 4677 1 41 . GLN . 4677 1 42 . MET . 4677 1 43 . ARG . 4677 1 44 . GLN . 4677 1 45 . GLY . 4677 1 46 . PHE . 4677 1 47 . PHE . 4677 1 48 . ALA . 4677 1 49 . VAL . 4677 1 50 . GLN . 4677 1 51 . GLN . 4677 1 52 . THR . 4677 1 53 . CYS . 4677 1 54 . PRO . 4677 1 55 . HIS . 4677 1 56 . CYS . 4677 1 57 . GLN . 4677 1 58 . GLY . 4677 1 59 . ARG . 4677 1 60 . GLY . 4677 1 61 . THR . 4677 1 62 . LEU . 4677 1 63 . ILE . 4677 1 64 . LYS . 4677 1 65 . ASP . 4677 1 66 . PRO . 4677 1 67 . CYS . 4677 1 68 . ASN . 4677 1 69 . LYS . 4677 1 70 . CYS . 4677 1 71 . HIS . 4677 1 72 . GLY . 4677 1 73 . HIS . 4677 1 74 . GLY . 4677 1 75 . ARG . 4677 1 76 . VAL . 4677 1 77 . GLU . 4677 1 78 . ARG . 4677 1 79 . SER . 4677 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 . GLY 1 1 4677 1 . VAL 2 2 4677 1 . THR 3 3 4677 1 . LYS 4 4 4677 1 . GLU 5 5 4677 1 . ILE 6 6 4677 1 . ARG 7 7 4677 1 . ILE 8 8 4677 1 . PRO 9 9 4677 1 . THR 10 10 4677 1 . LEU 11 11 4677 1 . GLU 12 12 4677 1 . GLU 13 13 4677 1 . CYS 14 14 4677 1 . ASP 15 15 4677 1 . VAL 16 16 4677 1 . CYS 17 17 4677 1 . HIS 18 18 4677 1 . GLY 19 19 4677 1 . SER 20 20 4677 1 . GLY 21 21 4677 1 . ALA 22 22 4677 1 . LYS 23 23 4677 1 . PRO 24 24 4677 1 . GLY 25 25 4677 1 . THR 26 26 4677 1 . GLN 27 27 4677 1 . PRO 28 28 4677 1 . GLN 29 29 4677 1 . THR 30 30 4677 1 . CYS 31 31 4677 1 . PRO 32 32 4677 1 . THR 33 33 4677 1 . CYS 34 34 4677 1 . HIS 35 35 4677 1 . GLY 36 36 4677 1 . SER 37 37 4677 1 . GLY 38 38 4677 1 . GLN 39 39 4677 1 . VAL 40 40 4677 1 . GLN 41 41 4677 1 . MET 42 42 4677 1 . ARG 43 43 4677 1 . GLN 44 44 4677 1 . GLY 45 45 4677 1 . PHE 46 46 4677 1 . PHE 47 47 4677 1 . ALA 48 48 4677 1 . VAL 49 49 4677 1 . GLN 50 50 4677 1 . GLN 51 51 4677 1 . THR 52 52 4677 1 . CYS 53 53 4677 1 . PRO 54 54 4677 1 . HIS 55 55 4677 1 . CYS 56 56 4677 1 . GLN 57 57 4677 1 . GLY 58 58 4677 1 . ARG 59 59 4677 1 . GLY 60 60 4677 1 . THR 61 61 4677 1 . LEU 62 62 4677 1 . ILE 63 63 4677 1 . LYS 64 64 4677 1 . ASP 65 65 4677 1 . PRO 66 66 4677 1 . CYS 67 67 4677 1 . ASN 68 68 4677 1 . LYS 69 69 4677 1 . CYS 70 70 4677 1 . HIS 71 71 4677 1 . GLY 72 72 4677 1 . HIS 73 73 4677 1 . GLY 74 74 4677 1 . ARG 75 75 4677 1 . VAL 76 76 4677 1 . GLU 77 77 4677 1 . ARG 78 78 4677 1 . SER 79 79 4677 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4677 _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 . 4677 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 4677 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CRD . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 4677 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 4677 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CRD . 'recombinant technology' . . . . . . . . . . . . . . . 'artificial gene was synthesized corresponding to the putative domain' 4677 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 4677 _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 24 13:33:23 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 4677 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4677 ZN [Zn++] SMILES CACTVS 3.341 4677 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4677 ZN [Zn+2] SMILES ACDLabs 10.04 4677 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4677 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4677 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 4677 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4677 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 . 4677 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4677 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cysteine-rich domain of DnaJ' '[U-95% 13C; U-90% 15N]' . . 1 $CRD . . 0.6 0.5 0.7 mM . . . . 4677 1 stop_ save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_1 _Sample_condition_list.Entry_ID 4677 _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 7.0 0.2 pH 4677 1 temperature 293 1 K 4677 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 4677 _Software.ID 1 _Software.Type . _Software.Name Felix _Software.Version 97 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'transform and plotting' 4677 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4677 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID transform 4677 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4677 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 4677 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'plotting and analysis' 4677 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4677 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4677 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Brruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4677 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Brruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 4677 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Brruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4677 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Brruker DMX . 750 . . . 4677 1 2 spectrometer_2 Brruker DRX . 600 . . . 4677 1 3 spectrometer_3 Brruker AMX . 500 . . . 4677 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4677 _Experiment_list.ID 1 _Experiment_list.Details 'The CN NOESY was particularly nice for this well-folded small molecule.' 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 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4677 1 2 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4677 1 3 C(CO)NH-TOOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4677 1 4 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4677 1 5 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4677 1 6 '15N-edited NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4677 1 7 '15N-edited TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4677 1 8 '13C-edited NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4677 1 9 '13C, 15N-edited NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4677 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4677 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 4677 1 H 1 H2O protons . . . . ppm 4.84 internal direct 1.0 internal . . . . 4677 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 4677 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4677 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 CBCA(CO)NH 1 $sample_1 . 4677 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.Ambiguity_set_ID _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 GLY HA2 H 1 3.86 0.02 . . . . . . . . . . . 4677 1 2 . 1 1 1 1 GLY HA3 H 1 3.86 0.02 . . . . . . . . . . . 4677 1 3 . 1 1 1 1 GLY CA C 13 43.60 0.20 . . . . . . . . . . . 4677 1 4 . 1 1 2 2 VAL HA H 1 4.26 0.02 . . . . . . . . . . . 4677 1 5 . 1 1 2 2 VAL HB H 1 2.11 0.02 . . . . . . . . . . . 4677 1 6 . 1 1 2 2 VAL HG11 H 1 0.97 0.02 . . . . . . . . . . . 4677 1 7 . 1 1 2 2 VAL HG12 H 1 0.97 0.02 . . . . . . . . . . . 4677 1 8 . 1 1 2 2 VAL HG13 H 1 0.97 0.02 . . . . . . . . . . . 4677 1 9 . 1 1 2 2 VAL HG21 H 1 0.97 0.02 . . . . . . . . . . . 4677 1 10 . 1 1 2 2 VAL HG22 H 1 0.97 0.02 . . . . . . . . . . . 4677 1 11 . 1 1 2 2 VAL HG23 H 1 0.97 0.02 . . . . . . . . . . . 4677 1 12 . 1 1 2 2 VAL C C 13 176.51 0.20 . . . . . . . . . . . 4677 1 13 . 1 1 2 2 VAL CA C 13 62.42 0.20 . . . . . . . . . . . 4677 1 14 . 1 1 2 2 VAL CB C 13 32.82 0.20 . . . . . . . . . . . 4677 1 15 . 1 1 2 2 VAL CG1 C 13 21.20 0.20 . . . . . . . . . . . 4677 1 16 . 1 1 2 2 VAL CG2 C 13 20.40 0.20 . . . . . . . . . . . 4677 1 17 . 1 1 3 3 THR H H 1 8.38 0.02 . . . . . . . . . . . 4677 1 18 . 1 1 3 3 THR HA H 1 4.33 0.02 . . . . . . . . . . . 4677 1 19 . 1 1 3 3 THR HB H 1 4.15 0.02 . . . . . . . . . . . 4677 1 20 . 1 1 3 3 THR HG21 H 1 1.21 0.02 . . . . . . . . . . . 4677 1 21 . 1 1 3 3 THR HG22 H 1 1.21 0.02 . . . . . . . . . . . 4677 1 22 . 1 1 3 3 THR HG23 H 1 1.21 0.02 . . . . . . . . . . . 4677 1 23 . 1 1 3 3 THR C C 13 174.20 0.20 . . . . . . . . . . . 4677 1 24 . 1 1 3 3 THR CA C 13 61.76 0.20 . . . . . . . . . . . 4677 1 25 . 1 1 3 3 THR CB C 13 69.96 0.20 . . . . . . . . . . . 4677 1 26 . 1 1 3 3 THR CG2 C 13 21.70 0.20 . . . . . . . . . . . 4677 1 27 . 1 1 3 3 THR N N 15 119.80 0.20 . . . . . . . . . . . 4677 1 28 . 1 1 4 4 LYS H H 1 8.47 0.02 . . . . . . . . . . . 4677 1 29 . 1 1 4 4 LYS HA H 1 4.29 0.02 . . . . . . . . . . . 4677 1 30 . 1 1 4 4 LYS HB2 H 1 1.80 0.02 . . . . . . . . . . . 4677 1 31 . 1 1 4 4 LYS HB3 H 1 1.72 0.02 . . . . . . . . . . . 4677 1 32 . 1 1 4 4 LYS HG2 H 1 1.42 0.02 . . . . . . . . . . . 4677 1 33 . 1 1 4 4 LYS HG3 H 1 1.42 0.02 . . . . . . . . . . . 4677 1 34 . 1 1 4 4 LYS HD2 H 1 1.65 0.02 . . . . . . . . . . . 4677 1 35 . 1 1 4 4 LYS HD3 H 1 1.65 0.02 . . . . . . . . . . . 4677 1 36 . 1 1 4 4 LYS HE2 H 1 2.90 0.02 . . . . . . . . . . . 4677 1 37 . 1 1 4 4 LYS HE3 H 1 2.90 0.02 . . . . . . . . . . . 4677 1 38 . 1 1 4 4 LYS C C 13 176.12 0.20 . . . . . . . . . . . 4677 1 39 . 1 1 4 4 LYS CA C 13 56.23 0.20 . . . . . . . . . . . 4677 1 40 . 1 1 4 4 LYS CB C 13 33.29 0.20 . . . . . . . . . . . 4677 1 41 . 1 1 4 4 LYS CG C 13 24.99 0.20 . . . . . . . . . . . 4677 1 42 . 1 1 4 4 LYS CD C 13 29.31 0.20 . . . . . . . . . . . 4677 1 43 . 1 1 4 4 LYS CE C 13 42.81 0.20 . . . . . . . . . . . 4677 1 44 . 1 1 4 4 LYS N N 15 125.38 0.20 . . . . . . . . . . . 4677 1 45 . 1 1 5 5 GLU H H 1 8.48 0.02 . . . . . . . . . . . 4677 1 46 . 1 1 5 5 GLU HA H 1 4.25 0.02 . . . . . . . . . . . 4677 1 47 . 1 1 5 5 GLU HB2 H 1 1.98 0.02 . . . . . . . . . . . 4677 1 48 . 1 1 5 5 GLU HB3 H 1 2.25 0.02 . . . . . . . . . . . 4677 1 49 . 1 1 5 5 GLU HG2 H 1 2.21 0.02 . . . . . . . . . . . 4677 1 50 . 1 1 5 5 GLU HG3 H 1 2.26 0.02 . . . . . . . . . . . 4677 1 51 . 1 1 5 5 GLU C C 13 174.75 0.20 . . . . . . . . . . . 4677 1 52 . 1 1 5 5 GLU CA C 13 56.22 0.20 . . . . . . . . . . . 4677 1 53 . 1 1 5 5 GLU CB C 13 30.23 0.20 . . . . . . . . . . . 4677 1 54 . 1 1 5 5 GLU CG C 13 36.32 0.20 . . . . . . . . . . . 4677 1 55 . 1 1 5 5 GLU N N 15 123.81 0.20 . . . . . . . . . . . 4677 1 56 . 1 1 6 6 ILE H H 1 8.35 0.02 . . . . . . . . . . . 4677 1 57 . 1 1 6 6 ILE HA H 1 4.13 0.02 . . . . . . . . . . . 4677 1 58 . 1 1 6 6 ILE HB H 1 1.85 0.02 . . . . . . . . . . . 4677 1 59 . 1 1 6 6 ILE HG12 H 1 1.19 0.02 . . . . . . . . . . . 4677 1 60 . 1 1 6 6 ILE HG13 H 1 1.49 0.02 . . . . . . . . . . . 4677 1 61 . 1 1 6 6 ILE HG21 H 1 0.86 0.02 . . . . . . . . . . . 4677 1 62 . 1 1 6 6 ILE HG22 H 1 0.86 0.02 . . . . . . . . . . . 4677 1 63 . 1 1 6 6 ILE HG23 H 1 0.86 0.02 . . . . . . . . . . . 4677 1 64 . 1 1 6 6 ILE HD11 H 1 0.88 0.02 . . . . . . . . . . . 4677 1 65 . 1 1 6 6 ILE HD12 H 1 0.88 0.02 . . . . . . . . . . . 4677 1 66 . 1 1 6 6 ILE HD13 H 1 0.88 0.02 . . . . . . . . . . . 4677 1 67 . 1 1 6 6 ILE C C 13 175.86 0.20 . . . . . . . . . . . 4677 1 68 . 1 1 6 6 ILE CA C 13 60.72 0.20 . . . . . . . . . . . 4677 1 69 . 1 1 6 6 ILE CB C 13 38.42 0.20 . . . . . . . . . . . 4677 1 70 . 1 1 6 6 ILE CG1 C 13 27.35 0.20 . . . . . . . . . . . 4677 1 71 . 1 1 6 6 ILE CG2 C 13 12.98 0.20 . . . . . . . . . . . 4677 1 72 . 1 1 6 6 ILE CD1 C 13 17.49 0.20 . . . . . . . . . . . 4677 1 73 . 1 1 6 6 ILE N N 15 124.21 0.20 . . . . . . . . . . . 4677 1 74 . 1 1 7 7 ARG H H 1 8.49 0.02 . . . . . . . . . . . 4677 1 75 . 1 1 7 7 ARG HA H 1 4.39 0.02 . . . . . . . . . . . 4677 1 76 . 1 1 7 7 ARG HB2 H 1 1.79 0.02 . . . . . . . . . . . 4677 1 77 . 1 1 7 7 ARG HG2 H 1 1.63 0.02 . . . . . . . . . . . 4677 1 78 . 1 1 7 7 ARG HG3 H 1 1.52 0.02 . . . . . . . . . . . 4677 1 79 . 1 1 7 7 ARG HD2 H 1 3.17 0.02 . . . . . . . . . . . 4677 1 80 . 1 1 7 7 ARG C C 13 175.64 0.20 . . . . . . . . . . . 4677 1 81 . 1 1 7 7 ARG CA C 13 55.35 0.20 . . . . . . . . . . . 4677 1 82 . 1 1 7 7 ARG CB C 13 31.07 0.20 . . . . . . . . . . . 4677 1 83 . 1 1 7 7 ARG CG C 13 27.39 0.20 . . . . . . . . . . . 4677 1 84 . 1 1 7 7 ARG CD C 13 43.27 0.20 . . . . . . . . . . . 4677 1 85 . 1 1 7 7 ARG N N 15 127.25 0.20 . . . . . . . . . . . 4677 1 86 . 1 1 8 8 ILE H H 1 8.43 0.02 . . . . . . . . . . . 4677 1 87 . 1 1 8 8 ILE HA H 1 4.46 0.02 . . . . . . . . . . . 4677 1 88 . 1 1 8 8 ILE HB H 1 1.86 0.02 . . . . . . . . . . . 4677 1 89 . 1 1 8 8 ILE HG12 H 1 1.18 0.02 . . . . . . . . . . . 4677 1 90 . 1 1 8 8 ILE HG13 H 1 1.52 0.02 . . . . . . . . . . . 4677 1 91 . 1 1 8 8 ILE HG21 H 1 0.85 0.02 . . . . . . . . . . . 4677 1 92 . 1 1 8 8 ILE HG22 H 1 0.85 0.02 . . . . . . . . . . . 4677 1 93 . 1 1 8 8 ILE HG23 H 1 0.85 0.02 . . . . . . . . . . . 4677 1 94 . 1 1 8 8 ILE HD11 H 1 0.96 0.02 . . . . . . . . . . . 4677 1 95 . 1 1 8 8 ILE HD12 H 1 0.96 0.02 . . . . . . . . . . . 4677 1 96 . 1 1 8 8 ILE HD13 H 1 0.96 0.02 . . . . . . . . . . . 4677 1 97 . 1 1 8 8 ILE CA C 13 58.41 0.20 . . . . . . . . . . . 4677 1 98 . 1 1 8 8 ILE CB C 13 38.58 0.20 . . . . . . . . . . . 4677 1 99 . 1 1 8 8 ILE CG1 C 13 26.94 0.20 . . . . . . . . . . . 4677 1 100 . 1 1 8 8 ILE CG2 C 13 12.75 0.20 . . . . . . . . . . . 4677 1 101 . 1 1 8 8 ILE CD1 C 13 17.13 0.20 . . . . . . . . . . . 4677 1 102 . 1 1 8 8 ILE N N 15 126.35 0.20 . . . . . . . . . . . 4677 1 103 . 1 1 9 9 PRO HA H 1 4.48 0.02 . . . . . . . . . . . 4677 1 104 . 1 1 9 9 PRO HB2 H 1 1.84 0.02 . . . . . . . . . . . 4677 1 105 . 1 1 9 9 PRO HB3 H 1 2.28 0.02 . . . . . . . . . . . 4677 1 106 . 1 1 9 9 PRO HG2 H 1 2.02 0.02 . . . . . . . . . . . 4677 1 107 . 1 1 9 9 PRO HG3 H 1 1.97 0.02 . . . . . . . . . . . 4677 1 108 . 1 1 9 9 PRO HD2 H 1 3.73 0.02 . . . . . . . . . . . 4677 1 109 . 1 1 9 9 PRO HD3 H 1 3.90 0.02 . . . . . . . . . . . 4677 1 110 . 1 1 9 9 PRO C C 13 176.69 0.20 . . . . . . . . . . . 4677 1 111 . 1 1 9 9 PRO CA C 13 63.36 0.20 . . . . . . . . . . . 4677 1 112 . 1 1 9 9 PRO CB C 13 32.57 0.20 . . . . . . . . . . . 4677 1 113 . 1 1 9 9 PRO CG C 13 27.40 0.20 . . . . . . . . . . . 4677 1 114 . 1 1 9 9 PRO CD C 13 51.00 0.20 . . . . . . . . . . . 4677 1 115 . 1 1 10 10 THR H H 1 8.48 0.02 . . . . . . . . . . . 4677 1 116 . 1 1 10 10 THR HA H 1 4.32 0.02 . . . . . . . . . . . 4677 1 117 . 1 1 10 10 THR HB H 1 4.15 0.02 . . . . . . . . . . . 4677 1 118 . 1 1 10 10 THR HG21 H 1 1.23 0.02 . . . . . . . . . . . 4677 1 119 . 1 1 10 10 THR HG22 H 1 1.23 0.02 . . . . . . . . . . . 4677 1 120 . 1 1 10 10 THR HG23 H 1 1.23 0.02 . . . . . . . . . . . 4677 1 121 . 1 1 10 10 THR CA C 13 61.65 0.20 . . . . . . . . . . . 4677 1 122 . 1 1 10 10 THR CB C 13 70.15 0.20 . . . . . . . . . . . 4677 1 123 . 1 1 10 10 THR CG2 C 13 21.76 0.20 . . . . . . . . . . . 4677 1 124 . 1 1 10 10 THR N N 15 116.80 0.20 . . . . . . . . . . . 4677 1 125 . 1 1 11 11 LEU H H 1 8.35 0.20 . . . . . . . . . . . 4677 1 126 . 1 1 11 11 LEU HA H 1 4.75 0.02 . . . . . . . . . . . 4677 1 127 . 1 1 11 11 LEU HB2 H 1 1.24 0.02 . . . . . . . . . . . 4677 1 128 . 1 1 11 11 LEU HB3 H 1 1.66 0.02 . . . . . . . . . . . 4677 1 129 . 1 1 11 11 LEU HG H 1 1.57 0.02 . . . . . . . . . . . 4677 1 130 . 1 1 11 11 LEU HD11 H 1 0.81 0.02 . . . . . . . . . . . 4677 1 131 . 1 1 11 11 LEU HD12 H 1 0.81 0.02 . . . . . . . . . . . 4677 1 132 . 1 1 11 11 LEU HD13 H 1 0.81 0.02 . . . . . . . . . . . 4677 1 133 . 1 1 11 11 LEU HD21 H 1 0.71 0.02 . . . . . . . . . . . 4677 1 134 . 1 1 11 11 LEU HD22 H 1 0.71 0.02 . . . . . . . . . . . 4677 1 135 . 1 1 11 11 LEU HD23 H 1 0.71 0.02 . . . . . . . . . . . 4677 1 136 . 1 1 11 11 LEU C C 13 176.45 0.20 . . . . . . . . . . . 4677 1 137 . 1 1 11 11 LEU CA C 13 54.12 0.20 . . . . . . . . . . . 4677 1 138 . 1 1 11 11 LEU CB C 13 43.83 0.20 . . . . . . . . . . . 4677 1 139 . 1 1 11 11 LEU CG C 13 27.32 0.20 . . . . . . . . . . . 4677 1 140 . 1 1 11 11 LEU CD1 C 13 25.28 0.20 . . . . . . . . . . . 4677 1 141 . 1 1 11 11 LEU CD2 C 13 23.56 0.20 . . . . . . . . . . . 4677 1 142 . 1 1 11 11 LEU N N 15 125.07 0.20 . . . . . . . . . . . 4677 1 143 . 1 1 12 12 GLU H H 1 8.87 0.02 . . . . . . . . . . . 4677 1 144 . 1 1 12 12 GLU HA H 1 4.58 0.02 . . . . . . . . . . . 4677 1 145 . 1 1 12 12 GLU HB2 H 1 1.91 0.02 . . . . . . . . . . . 4677 1 146 . 1 1 12 12 GLU HB3 H 1 2.02 0.02 . . . . . . . . . . . 4677 1 147 . 1 1 12 12 GLU HG2 H 1 2.17 0.02 . . . . . . . . . . . 4677 1 148 . 1 1 12 12 GLU HG3 H 1 2.19 0.02 . . . . . . . . . . . 4677 1 149 . 1 1 12 12 GLU CA C 13 54.11 0.20 . . . . . . . . . . . 4677 1 150 . 1 1 12 12 GLU CB C 13 33.12 0.20 . . . . . . . . . . . 4677 1 151 . 1 1 12 12 GLU CG C 13 35.68 0.20 . . . . . . . . . . . 4677 1 152 . 1 1 12 12 GLU N N 15 121.72 0.20 . . . . . . . . . . . 4677 1 153 . 1 1 13 13 GLU H H 1 8.72 0.02 . . . . . . . . . . . 4677 1 154 . 1 1 13 13 GLU HA H 1 4.05 0.02 . . . . . . . . . . . 4677 1 155 . 1 1 13 13 GLU HB2 H 1 1.89 0.02 . . . . . . . . . . . 4677 1 156 . 1 1 13 13 GLU HB3 H 1 2.06 0.02 . . . . . . . . . . . 4677 1 157 . 1 1 13 13 GLU HG2 H 1 2.09 0.02 . . . . . . . . . . . 4677 1 158 . 1 1 13 13 GLU HG3 H 1 2.15 0.02 . . . . . . . . . . . 4677 1 159 . 1 1 13 13 GLU C C 13 175.80 0.20 . . . . . . . . . . . 4677 1 160 . 1 1 13 13 GLU CA C 13 57.71 0.20 . . . . . . . . . . . 4677 1 161 . 1 1 13 13 GLU CB C 13 31.02 0.20 . . . . . . . . . . . 4677 1 162 . 1 1 13 13 GLU CG C 13 37.33 0.20 . . . . . . . . . . . 4677 1 163 . 1 1 13 13 GLU N N 15 123.23 0.20 . . . . . . . . . . . 4677 1 164 . 1 1 14 14 CYS H H 1 8.13 0.02 . . . . . . . . . . . 4677 1 165 . 1 1 14 14 CYS HA H 1 3.96 0.02 . . . . . . . . . . . 4677 1 166 . 1 1 14 14 CYS HB2 H 1 2.06 0.02 . . . . . . . . . . . 4677 1 167 . 1 1 14 14 CYS HB3 H 1 3.07 0.02 . . . . . . . . . . . 4677 1 168 . 1 1 14 14 CYS C C 13 175.73 0.20 . . . . . . . . . . . 4677 1 169 . 1 1 14 14 CYS CA C 13 61.23 0.20 . . . . . . . . . . . 4677 1 170 . 1 1 14 14 CYS CB C 13 31.81 0.20 . . . . . . . . . . . 4677 1 171 . 1 1 14 14 CYS N N 15 129.53 0.20 . . . . . . . . . . . 4677 1 172 . 1 1 15 15 ASP H H 1 8.57 0.02 . . . . . . . . . . . 4677 1 173 . 1 1 15 15 ASP HA H 1 4.26 0.02 . . . . . . . . . . . 4677 1 174 . 1 1 15 15 ASP HB2 H 1 2.71 0.02 . . . . . . . . . . . 4677 1 175 . 1 1 15 15 ASP HB3 H 1 2.87 0.02 . . . . . . . . . . . 4677 1 176 . 1 1 15 15 ASP C C 13 175.62 0.20 . . . . . . . . . . . 4677 1 177 . 1 1 15 15 ASP CA C 13 54.52 0.20 . . . . . . . . . . . 4677 1 178 . 1 1 15 15 ASP CB C 13 39.64 0.20 . . . . . . . . . . . 4677 1 179 . 1 1 15 15 ASP N N 15 128.64 0.20 . . . . . . . . . . . 4677 1 180 . 1 1 16 16 VAL H H 1 8.70 0.02 . . . . . . . . . . . 4677 1 181 . 1 1 16 16 VAL HA H 1 3.83 0.02 . . . . . . . . . . . 4677 1 182 . 1 1 16 16 VAL HB H 1 1.92 0.02 . . . . . . . . . . . 4677 1 183 . 1 1 16 16 VAL HG11 H 1 0.93 0.02 . . . . . . . . . . . 4677 1 184 . 1 1 16 16 VAL HG12 H 1 0.93 0.02 . . . . . . . . . . . 4677 1 185 . 1 1 16 16 VAL HG13 H 1 0.93 0.02 . . . . . . . . . . . 4677 1 186 . 1 1 16 16 VAL HG21 H 1 0.91 0.02 . . . . . . . . . . . 4677 1 187 . 1 1 16 16 VAL HG22 H 1 0.91 0.02 . . . . . . . . . . . 4677 1 188 . 1 1 16 16 VAL HG23 H 1 0.91 0.02 . . . . . . . . . . . 4677 1 189 . 1 1 16 16 VAL C C 13 176.45 0.20 . . . . . . . . . . . 4677 1 190 . 1 1 16 16 VAL CA C 13 65.18 0.20 . . . . . . . . . . . 4677 1 191 . 1 1 16 16 VAL CB C 13 32.43 0.20 . . . . . . . . . . . 4677 1 192 . 1 1 16 16 VAL CG1 C 13 23.29 0.20 . . . . . . . . . . . 4677 1 193 . 1 1 16 16 VAL CG2 C 13 22.40 0.20 . . . . . . . . . . . 4677 1 194 . 1 1 16 16 VAL N N 15 124.14 0.20 . . . . . . . . . . . 4677 1 195 . 1 1 17 17 CYS H H 1 7.68 0.02 . . . . . . . . . . . 4677 1 196 . 1 1 17 17 CYS HA H 1 4.76 0.02 . . . . . . . . . . . 4677 1 197 . 1 1 17 17 CYS HB2 H 1 2.74 0.02 . . . . . . . . . . . 4677 1 198 . 1 1 17 17 CYS HB3 H 1 3.61 0.02 . . . . . . . . . . . 4677 1 199 . 1 1 17 17 CYS C C 13 177.76 0.20 . . . . . . . . . . . 4677 1 200 . 1 1 17 17 CYS CA C 13 57.71 0.20 . . . . . . . . . . . 4677 1 201 . 1 1 17 17 CYS CB C 13 32.00 0.20 . . . . . . . . . . . 4677 1 202 . 1 1 17 17 CYS N N 15 116.66 0.20 . . . . . . . . . . . 4677 1 203 . 1 1 18 18 HIS H H 1 7.63 0.02 . . . . . . . . . . . 4677 1 204 . 1 1 18 18 HIS HA H 1 4.49 0.02 . . . . . . . . . . . 4677 1 205 . 1 1 18 18 HIS HB2 H 1 3.40 0.02 . . . . . . . . . . . 4677 1 206 . 1 1 18 18 HIS HB3 H 1 3.45 0.02 . . . . . . . . . . . 4677 1 207 . 1 1 18 18 HIS HD2 H 1 7.15 0.02 . . . . . . . . . . . 4677 1 208 . 1 1 18 18 HIS C C 13 174.65 0.20 . . . . . . . . . . . 4677 1 209 . 1 1 18 18 HIS CA C 13 56.68 0.20 . . . . . . . . . . . 4677 1 210 . 1 1 18 18 HIS CB C 13 26.06 0.20 . . . . . . . . . . . 4677 1 211 . 1 1 18 18 HIS N N 15 120.54 0.20 . . . . . . . . . . . 4677 1 212 . 1 1 19 19 GLY H H 1 8.07 0.02 . . . . . . . . . . . 4677 1 213 . 1 1 19 19 GLY HA2 H 1 4.44 0.02 . . . . . . . . . . . 4677 1 214 . 1 1 19 19 GLY HA3 H 1 4.53 0.02 . . . . . . . . . . . 4677 1 215 . 1 1 19 19 GLY C C 13 174.94 0.20 . . . . . . . . . . . 4677 1 216 . 1 1 19 19 GLY CA C 13 45.00 0.20 . . . . . . . . . . . 4677 1 217 . 1 1 19 19 GLY N N 15 104.80 0.20 . . . . . . . . . . . 4677 1 218 . 1 1 20 20 SER H H 1 7.85 0.02 . . . . . . . . . . . 4677 1 219 . 1 1 20 20 SER HA H 1 4.26 0.02 . . . . . . . . . . . 4677 1 220 . 1 1 20 20 SER HB2 H 1 3.98 0.02 . . . . . . . . . . . 4677 1 221 . 1 1 20 20 SER HB3 H 1 4.14 0.02 . . . . . . . . . . . 4677 1 222 . 1 1 20 20 SER C C 13 175.68 0.20 . . . . . . . . . . . 4677 1 223 . 1 1 20 20 SER CA C 13 59.75 0.20 . . . . . . . . . . . 4677 1 224 . 1 1 20 20 SER CB C 13 64.68 0.20 . . . . . . . . . . . 4677 1 225 . 1 1 20 20 SER N N 15 117.99 0.20 . . . . . . . . . . . 4677 1 226 . 1 1 21 21 GLY H H 1 9.58 0.02 . . . . . . . . . . . 4677 1 227 . 1 1 21 21 GLY HA2 H 1 3.35 0.02 . . . . . . . . . . . 4677 1 228 . 1 1 21 21 GLY HA3 H 1 3.93 0.02 . . . . . . . . . . . 4677 1 229 . 1 1 21 21 GLY C C 13 172.55 0.20 . . . . . . . . . . . 4677 1 230 . 1 1 21 21 GLY CA C 13 45.21 0.20 . . . . . . . . . . . 4677 1 231 . 1 1 21 21 GLY N N 15 114.42 0.20 . . . . . . . . . . . 4677 1 232 . 1 1 22 22 ALA H H 1 8.13 0.02 . . . . . . . . . . . 4677 1 233 . 1 1 22 22 ALA HA H 1 4.46 0.02 . . . . . . . . . . . 4677 1 234 . 1 1 22 22 ALA HB1 H 1 1.11 0.02 . . . . . . . . . . . 4677 1 235 . 1 1 22 22 ALA HB2 H 1 1.11 0.02 . . . . . . . . . . . 4677 1 236 . 1 1 22 22 ALA HB3 H 1 1.11 0.02 . . . . . . . . . . . 4677 1 237 . 1 1 22 22 ALA C C 13 176.12 0.20 . . . . . . . . . . . 4677 1 238 . 1 1 22 22 ALA CA C 13 50.29 0.20 . . . . . . . . . . . 4677 1 239 . 1 1 22 22 ALA CB C 13 20.79 0.20 . . . . . . . . . . . 4677 1 240 . 1 1 22 22 ALA N N 15 125.92 0.20 . . . . . . . . . . . 4677 1 241 . 1 1 23 23 LYS H H 1 8.23 0.02 . . . . . . . . . . . 4677 1 242 . 1 1 23 23 LYS HA H 1 4.13 0.02 . . . . . . . . . . . 4677 1 243 . 1 1 23 23 LYS HB2 H 1 1.54 0.02 . . . . . . . . . . . 4677 1 244 . 1 1 23 23 LYS HG2 H 1 1.42 0.02 . . . . . . . . . . . 4677 1 245 . 1 1 23 23 LYS HD2 H 1 1.59 0.02 . . . . . . . . . . . 4677 1 246 . 1 1 23 23 LYS HE2 H 1 2.79 0.02 . . . . . . . . . . . 4677 1 247 . 1 1 23 23 LYS CA C 13 55.12 0.20 . . . . . . . . . . . 4677 1 248 . 1 1 23 23 LYS CB C 13 32.82 0.20 . . . . . . . . . . . 4677 1 249 . 1 1 23 23 LYS CG C 13 29.10 0.20 . . . . . . . . . . . 4677 1 250 . 1 1 23 23 LYS CD C 13 29.72 0.20 . . . . . . . . . . . 4677 1 251 . 1 1 23 23 LYS CE C 13 42.11 0.20 . . . . . . . . . . . 4677 1 252 . 1 1 23 23 LYS N N 15 123.70 0.20 . . . . . . . . . . . 4677 1 253 . 1 1 24 24 PRO HA H 1 4.41 0.02 . . . . . . . . . . . 4677 1 254 . 1 1 24 24 PRO HB2 H 1 2.38 0.02 . . . . . . . . . . . 4677 1 255 . 1 1 24 24 PRO HB3 H 1 1.83 0.02 . . . . . . . . . . . 4677 1 256 . 1 1 24 24 PRO HG2 H 1 1.99 0.02 . . . . . . . . . . . 4677 1 257 . 1 1 24 24 PRO HG3 H 1 2.09 0.02 . . . . . . . . . . . 4677 1 258 . 1 1 24 24 PRO HD2 H 1 3.69 0.02 . . . . . . . . . . . 4677 1 259 . 1 1 24 24 PRO HD3 H 1 3.84 0.02 . . . . . . . . . . . 4677 1 260 . 1 1 24 24 PRO CA C 13 64.60 0.20 . . . . . . . . . . . 4677 1 261 . 1 1 24 24 PRO CB C 13 32.17 0.20 . . . . . . . . . . . 4677 1 262 . 1 1 24 24 PRO CG C 13 28.00 0.20 . . . . . . . . . . . 4677 1 263 . 1 1 24 24 PRO CD C 13 50.99 0.20 . . . . . . . . . . . 4677 1 264 . 1 1 25 25 GLY H H 1 8.89 0.02 . . . . . . . . . . . 4677 1 265 . 1 1 25 25 GLY HA2 H 1 3.68 0.02 . . . . . . . . . . . 4677 1 266 . 1 1 25 25 GLY HA3 H 1 4.34 0.02 . . . . . . . . . . . 4677 1 267 . 1 1 25 25 GLY C C 13 174.16 0.20 . . . . . . . . . . . 4677 1 268 . 1 1 25 25 GLY CA C 13 44.84 0.20 . . . . . . . . . . . 4677 1 269 . 1 1 25 25 GLY N N 15 113.47 0.20 . . . . . . . . . . . 4677 1 270 . 1 1 26 26 THR H H 1 8.24 0.02 . . . . . . . . . . . 4677 1 271 . 1 1 26 26 THR HA H 1 4.80 0.02 . . . . . . . . . . . 4677 1 272 . 1 1 26 26 THR HB H 1 4.25 0.02 . . . . . . . . . . . 4677 1 273 . 1 1 26 26 THR HG21 H 1 1.12 0.02 . . . . . . . . . . . 4677 1 274 . 1 1 26 26 THR HG22 H 1 1.12 0.02 . . . . . . . . . . . 4677 1 275 . 1 1 26 26 THR HG23 H 1 1.12 0.02 . . . . . . . . . . . 4677 1 276 . 1 1 26 26 THR C C 13 172.97 0.20 . . . . . . . . . . . 4677 1 277 . 1 1 26 26 THR CA C 13 60.69 0.20 . . . . . . . . . . . 4677 1 278 . 1 1 26 26 THR CB C 13 71.59 0.20 . . . . . . . . . . . 4677 1 279 . 1 1 26 26 THR CG2 C 13 21.88 0.20 . . . . . . . . . . . 4677 1 280 . 1 1 26 26 THR N N 15 113.60 0.20 . . . . . . . . . . . 4677 1 281 . 1 1 27 27 GLN H H 1 8.57 0.02 . . . . . . . . . . . 4677 1 282 . 1 1 27 27 GLN HA H 1 4.94 0.02 . . . . . . . . . . . 4677 1 283 . 1 1 27 27 GLN HB2 H 1 1.88 0.02 . . . . . . . . . . . 4677 1 284 . 1 1 27 27 GLN HB3 H 1 2.15 0.02 . . . . . . . . . . . 4677 1 285 . 1 1 27 27 GLN HG2 H 1 2.35 0.02 . . . . . . . . . . . 4677 1 286 . 1 1 27 27 GLN HG3 H 1 2.35 0.02 . . . . . . . . . . . 4677 1 287 . 1 1 27 27 GLN HE21 H 1 7.51 0.02 . . . . . . . . . . . 4677 1 288 . 1 1 27 27 GLN HE22 H 1 6.85 0.02 . . . . . . . . . . . 4677 1 289 . 1 1 27 27 GLN CA C 13 52.71 0.20 . . . . . . . . . . . 4677 1 290 . 1 1 27 27 GLN CB C 13 30.70 0.20 . . . . . . . . . . . 4677 1 291 . 1 1 27 27 GLN CG C 13 33.27 0.20 . . . . . . . . . . . 4677 1 292 . 1 1 27 27 GLN N N 15 119.03 0.20 . . . . . . . . . . . 4677 1 293 . 1 1 27 27 GLN NE2 N 15 112.93 0.20 . . . . . . . . . . . 4677 1 294 . 1 1 28 28 PRO HA H 1 4.57 0.02 . . . . . . . . . . . 4677 1 295 . 1 1 28 28 PRO HB2 H 1 1.82 0.02 . . . . . . . . . . . 4677 1 296 . 1 1 28 28 PRO HB3 H 1 2.20 0.02 . . . . . . . . . . . 4677 1 297 . 1 1 28 28 PRO HG2 H 1 2.15 0.02 . . . . . . . . . . . 4677 1 298 . 1 1 28 28 PRO HG3 H 1 1.80 0.02 . . . . . . . . . . . 4677 1 299 . 1 1 28 28 PRO HD2 H 1 3.74 0.02 . . . . . . . . . . . 4677 1 300 . 1 1 28 28 PRO C C 13 175.57 0.20 . . . . . . . . . . . 4677 1 301 . 1 1 28 28 PRO CA C 13 62.71 0.20 . . . . . . . . . . . 4677 1 302 . 1 1 28 28 PRO CB C 13 32.44 0.20 . . . . . . . . . . . 4677 1 303 . 1 1 28 28 PRO CG C 13 28.01 0.20 . . . . . . . . . . . 4677 1 304 . 1 1 28 28 PRO CD C 13 51.00 0.20 . . . . . . . . . . . 4677 1 305 . 1 1 29 29 GLN H H 1 8.69 0.02 . . . . . . . . . . . 4677 1 306 . 1 1 29 29 GLN HA H 1 4.71 0.02 . . . . . . . . . . . 4677 1 307 . 1 1 29 29 GLN HB2 H 1 1.96 0.02 . . . . . . . . . . . 4677 1 308 . 1 1 29 29 GLN HB3 H 1 2.13 0.02 . . . . . . . . . . . 4677 1 309 . 1 1 29 29 GLN HG2 H 1 2.39 0.02 . . . . . . . . . . . 4677 1 310 . 1 1 29 29 GLN HG3 H 1 2.46 0.02 . . . . . . . . . . . 4677 1 311 . 1 1 29 29 GLN HE21 H 1 7.18 0.02 . . . . . . . . . . . 4677 1 312 . 1 1 29 29 GLN HE22 H 1 6.83 0.02 . . . . . . . . . . . 4677 1 313 . 1 1 29 29 GLN C C 13 175.56 0.20 . . . . . . . . . . . 4677 1 314 . 1 1 29 29 GLN CA C 13 53.45 0.20 . . . . . . . . . . . 4677 1 315 . 1 1 29 29 GLN CB C 13 32.04 0.20 . . . . . . . . . . . 4677 1 316 . 1 1 29 29 GLN CG C 13 33.66 0.20 . . . . . . . . . . . 4677 1 317 . 1 1 29 29 GLN N N 15 122.10 0.20 . . . . . . . . . . . 4677 1 318 . 1 1 29 29 GLN NE2 N 15 111.44 0.20 . . . . . . . . . . . 4677 1 319 . 1 1 30 30 THR H H 1 8.89 0.02 . . . . . . . . . . . 4677 1 320 . 1 1 30 30 THR HA H 1 3.87 0.02 . . . . . . . . . . . 4677 1 321 . 1 1 30 30 THR HB H 1 3.81 0.02 . . . . . . . . . . . 4677 1 322 . 1 1 30 30 THR HG21 H 1 1.09 0.02 . . . . . . . . . . . 4677 1 323 . 1 1 30 30 THR HG22 H 1 1.09 0.02 . . . . . . . . . . . 4677 1 324 . 1 1 30 30 THR HG23 H 1 1.09 0.02 . . . . . . . . . . . 4677 1 325 . 1 1 30 30 THR C C 13 173.38 0.20 . . . . . . . . . . . 4677 1 326 . 1 1 30 30 THR CA C 13 65.17 0.20 . . . . . . . . . . . 4677 1 327 . 1 1 30 30 THR CB C 13 69.08 0.20 . . . . . . . . . . . 4677 1 328 . 1 1 30 30 THR CG2 C 13 21.80 0.20 . . . . . . . . . . . 4677 1 329 . 1 1 30 30 THR N N 15 122.61 0.20 . . . . . . . . . . . 4677 1 330 . 1 1 31 31 CYS H H 1 8.17 0.02 . . . . . . . . . . . 4677 1 331 . 1 1 31 31 CYS HA H 1 4.17 0.02 . . . . . . . . . . . 4677 1 332 . 1 1 31 31 CYS HB2 H 1 2.06 0.02 . . . . . . . . . . . 4677 1 333 . 1 1 31 31 CYS HB3 H 1 3.08 0.02 . . . . . . . . . . . 4677 1 334 . 1 1 31 31 CYS CA C 13 57.13 0.20 . . . . . . . . . . . 4677 1 335 . 1 1 31 31 CYS CB C 13 31.80 0.20 . . . . . . . . . . . 4677 1 336 . 1 1 31 31 CYS N N 15 131.72 0.20 . . . . . . . . . . . 4677 1 337 . 1 1 32 32 PRO HA H 1 4.41 0.02 . . . . . . . . . . . 4677 1 338 . 1 1 32 32 PRO HB2 H 1 2.08 0.02 . . . . . . . . . . . 4677 1 339 . 1 1 32 32 PRO HB3 H 1 2.27 0.02 . . . . . . . . . . . 4677 1 340 . 1 1 32 32 PRO HG2 H 1 2.10 0.02 . . . . . . . . . . . 4677 1 341 . 1 1 32 32 PRO HG3 H 1 2.04 0.02 . . . . . . . . . . . 4677 1 342 . 1 1 32 32 PRO HD2 H 1 3.80 0.02 . . . . . . . . . . . 4677 1 343 . 1 1 32 32 PRO HD3 H 1 3.65 0.02 . . . . . . . . . . . 4677 1 344 . 1 1 32 32 PRO C C 13 176.97 0.20 . . . . . . . . . . . 4677 1 345 . 1 1 32 32 PRO CA C 13 63.51 0.20 . . . . . . . . . . . 4677 1 346 . 1 1 32 32 PRO CB C 13 32.05 0.20 . . . . . . . . . . . 4677 1 347 . 1 1 32 32 PRO CG C 13 26.96 0.20 . . . . . . . . . . . 4677 1 348 . 1 1 32 32 PRO CD C 13 51.40 0.20 . . . . . . . . . . . 4677 1 349 . 1 1 33 33 THR H H 1 8.71 0.02 . . . . . . . . . . . 4677 1 350 . 1 1 33 33 THR HA H 1 4.00 0.02 . . . . . . . . . . . 4677 1 351 . 1 1 33 33 THR HB H 1 4.10 0.02 . . . . . . . . . . . 4677 1 352 . 1 1 33 33 THR HG21 H 1 1.24 0.02 . . . . . . . . . . . 4677 1 353 . 1 1 33 33 THR HG22 H 1 1.24 0.02 . . . . . . . . . . . 4677 1 354 . 1 1 33 33 THR HG23 H 1 1.24 0.02 . . . . . . . . . . . 4677 1 355 . 1 1 33 33 THR C C 13 174.45 0.20 . . . . . . . . . . . 4677 1 356 . 1 1 33 33 THR CA C 13 66.24 0.20 . . . . . . . . . . . 4677 1 357 . 1 1 33 33 THR CB C 13 67.48 0.20 . . . . . . . . . . . 4677 1 358 . 1 1 33 33 THR CG2 C 13 23.19 0.20 . . . . . . . . . . . 4677 1 359 . 1 1 33 33 THR N N 15 121.50 0.20 . . . . . . . . . . . 4677 1 360 . 1 1 34 34 CYS H H 1 7.72 0.02 . . . . . . . . . . . 4677 1 361 . 1 1 34 34 CYS HA H 1 4.89 0.02 . . . . . . . . . . . 4677 1 362 . 1 1 34 34 CYS HB2 H 1 2.57 0.02 . . . . . . . . . . . 4677 1 363 . 1 1 34 34 CYS HB3 H 1 3.51 0.02 . . . . . . . . . . . 4677 1 364 . 1 1 34 34 CYS C C 13 177.64 0.20 . . . . . . . . . . . 4677 1 365 . 1 1 34 34 CYS CA C 13 57.51 0.20 . . . . . . . . . . . 4677 1 366 . 1 1 34 34 CYS CB C 13 32.04 0.20 . . . . . . . . . . . 4677 1 367 . 1 1 34 34 CYS N N 15 118.14 0.20 . . . . . . . . . . . 4677 1 368 . 1 1 35 35 HIS H H 1 7.70 0.02 . . . . . . . . . . . 4677 1 369 . 1 1 35 35 HIS HA H 1 4.37 0.02 . . . . . . . . . . . 4677 1 370 . 1 1 35 35 HIS HB2 H 1 3.38 0.02 . . . . . . . . . . . 4677 1 371 . 1 1 35 35 HIS HB3 H 1 3.47 0.02 . . . . . . . . . . . 4677 1 372 . 1 1 35 35 HIS HD2 H 1 7.04 0.02 . . . . . . . . . . . 4677 1 373 . 1 1 35 35 HIS C C 13 175.16 0.20 . . . . . . . . . . . 4677 1 374 . 1 1 35 35 HIS CA C 13 57.36 0.20 . . . . . . . . . . . 4677 1 375 . 1 1 35 35 HIS CB C 13 27.05 0.20 . . . . . . . . . . . 4677 1 376 . 1 1 35 35 HIS CD2 C 13 118.80 0.20 . . . . . . . . . . . 4677 1 377 . 1 1 35 35 HIS N N 15 120.80 0.20 . . . . . . . . . . . 4677 1 378 . 1 1 36 36 GLY H H 1 8.38 0.02 . . . . . . . . . . . 4677 1 379 . 1 1 36 36 GLY HA2 H 1 4.64 0.02 . . . . . . . . . . . 4677 1 380 . 1 1 36 36 GLY HA3 H 1 4.45 0.02 . . . . . . . . . . . 4677 1 381 . 1 1 36 36 GLY C C 13 174.75 0.20 . . . . . . . . . . . 4677 1 382 . 1 1 36 36 GLY CA C 13 44.98 0.20 . . . . . . . . . . . 4677 1 383 . 1 1 36 36 GLY N N 15 107.24 0.20 . . . . . . . . . . . 4677 1 384 . 1 1 37 37 SER H H 1 7.88 0.02 . . . . . . . . . . . 4677 1 385 . 1 1 37 37 SER HA H 1 4.39 0.02 . . . . . . . . . . . 4677 1 386 . 1 1 37 37 SER HB2 H 1 4.05 0.02 . . . . . . . . . . . 4677 1 387 . 1 1 37 37 SER HB3 H 1 4.10 0.02 . . . . . . . . . . . 4677 1 388 . 1 1 37 37 SER C C 13 176.11 0.20 . . . . . . . . . . . 4677 1 389 . 1 1 37 37 SER CA C 13 59.93 0.20 . . . . . . . . . . . 4677 1 390 . 1 1 37 37 SER CB C 13 64.90 0.20 . . . . . . . . . . . 4677 1 391 . 1 1 37 37 SER N N 15 117.48 0.20 . . . . . . . . . . . 4677 1 392 . 1 1 38 38 GLY H H 1 9.75 0.02 . . . . . . . . . . . 4677 1 393 . 1 1 38 38 GLY HA2 H 1 3.44 0.02 . . . . . . . . . . . 4677 1 394 . 1 1 38 38 GLY HA3 H 1 4.08 0.02 . . . . . . . . . . . 4677 1 395 . 1 1 38 38 GLY C C 13 173.42 0.20 . . . . . . . . . . . 4677 1 396 . 1 1 38 38 GLY CA C 13 45.46 0.20 . . . . . . . . . . . 4677 1 397 . 1 1 38 38 GLY N N 15 115.47 0.20 . . . . . . . . . . . 4677 1 398 . 1 1 39 39 GLN H H 1 8.19 0.02 . . . . . . . . . . . 4677 1 399 . 1 1 39 39 GLN HA H 1 5.13 0.02 . . . . . . . . . . . 4677 1 400 . 1 1 39 39 GLN HB2 H 1 1.73 0.02 . . . . . . . . . . . 4677 1 401 . 1 1 39 39 GLN HB3 H 1 1.94 0.02 . . . . . . . . . . . 4677 1 402 . 1 1 39 39 GLN HG2 H 1 2.20 0.02 . . . . . . . . . . . 4677 1 403 . 1 1 39 39 GLN HG3 H 1 2.11 0.02 . . . . . . . . . . . 4677 1 404 . 1 1 39 39 GLN HE21 H 1 7.40 0.02 . . . . . . . . . . . 4677 1 405 . 1 1 39 39 GLN HE22 H 1 6.64 0.02 . . . . . . . . . . . 4677 1 406 . 1 1 39 39 GLN C C 13 173.62 0.20 . . . . . . . . . . . 4677 1 407 . 1 1 39 39 GLN CA C 13 54.43 0.20 . . . . . . . . . . . 4677 1 408 . 1 1 39 39 GLN CB C 13 33.60 0.20 . . . . . . . . . . . 4677 1 409 . 1 1 39 39 GLN CG C 13 33.56 0.20 . . . . . . . . . . . 4677 1 410 . 1 1 39 39 GLN N N 15 121.02 0.20 . . . . . . . . . . . 4677 1 411 . 1 1 39 39 GLN NE2 N 15 112.22 0.20 . . . . . . . . . . . 4677 1 412 . 1 1 40 40 VAL H H 1 8.96 0.02 . . . . . . . . . . . 4677 1 413 . 1 1 40 40 VAL HA H 1 4.57 0.02 . . . . . . . . . . . 4677 1 414 . 1 1 40 40 VAL HB H 1 2.12 0.02 . . . . . . . . . . . 4677 1 415 . 1 1 40 40 VAL HG11 H 1 0.73 0.02 . . . . . . . . . . . 4677 1 416 . 1 1 40 40 VAL HG12 H 1 0.73 0.02 . . . . . . . . . . . 4677 1 417 . 1 1 40 40 VAL HG13 H 1 0.73 0.02 . . . . . . . . . . . 4677 1 418 . 1 1 40 40 VAL HG21 H 1 0.90 0.02 . . . . . . . . . . . 4677 1 419 . 1 1 40 40 VAL HG22 H 1 0.90 0.02 . . . . . . . . . . . 4677 1 420 . 1 1 40 40 VAL HG23 H 1 0.90 0.02 . . . . . . . . . . . 4677 1 421 . 1 1 40 40 VAL C C 13 174.39 0.20 . . . . . . . . . . . 4677 1 422 . 1 1 40 40 VAL CA C 13 59.24 0.20 . . . . . . . . . . . 4677 1 423 . 1 1 40 40 VAL CB C 13 35.44 0.20 . . . . . . . . . . . 4677 1 424 . 1 1 40 40 VAL CG1 C 13 19.10 0.20 . . . . . . . . . . . 4677 1 425 . 1 1 40 40 VAL CG2 C 13 22.25 0.20 . . . . . . . . . . . 4677 1 426 . 1 1 40 40 VAL N N 15 114.11 0.20 . . . . . . . . . . . 4677 1 427 . 1 1 41 41 GLN H H 1 8.48 0.02 . . . . . . . . . . . 4677 1 428 . 1 1 41 41 GLN HA H 1 4.76 0.02 . . . . . . . . . . . 4677 1 429 . 1 1 41 41 GLN HB2 H 1 1.99 0.02 . . . . . . . . . . . 4677 1 430 . 1 1 41 41 GLN HB3 H 1 1.99 0.02 . . . . . . . . . . . 4677 1 431 . 1 1 41 41 GLN HG2 H 1 2.19 0.02 . . . . . . . . . . . 4677 1 432 . 1 1 41 41 GLN HG3 H 1 2.28 0.02 . . . . . . . . . . . 4677 1 433 . 1 1 41 41 GLN HE21 H 1 7.56 0.02 . . . . . . . . . . . 4677 1 434 . 1 1 41 41 GLN HE22 H 1 6.87 0.02 . . . . . . . . . . . 4677 1 435 . 1 1 41 41 GLN C C 13 175.79 0.20 . . . . . . . . . . . 4677 1 436 . 1 1 41 41 GLN CA C 13 55.04 0.20 . . . . . . . . . . . 4677 1 437 . 1 1 41 41 GLN CB C 13 30.30 0.20 . . . . . . . . . . . 4677 1 438 . 1 1 41 41 GLN CG C 13 34.53 0.20 . . . . . . . . . . . 4677 1 439 . 1 1 41 41 GLN N N 15 121.29 0.20 . . . . . . . . . . . 4677 1 440 . 1 1 41 41 GLN NE2 N 15 112.68 0.20 . . . . . . . . . . . 4677 1 441 . 1 1 42 42 MET H H 1 8.93 0.02 . . . . . . . . . . . 4677 1 442 . 1 1 42 42 MET HA H 1 4.64 0.02 . . . . . . . . . . . 4677 1 443 . 1 1 42 42 MET HB2 H 1 1.88 0.02 . . . . . . . . . . . 4677 1 444 . 1 1 42 42 MET HB3 H 1 2.07 0.02 . . . . . . . . . . . 4677 1 445 . 1 1 42 42 MET HG2 H 1 2.42 0.02 . . . . . . . . . . . 4677 1 446 . 1 1 42 42 MET HG3 H 1 2.46 0.02 . . . . . . . . . . . 4677 1 447 . 1 1 42 42 MET HE1 H 1 2.01 0.02 . . . . . . . . . . . 4677 1 448 . 1 1 42 42 MET HE2 H 1 2.01 0.02 . . . . . . . . . . . 4677 1 449 . 1 1 42 42 MET HE3 H 1 2.01 0.02 . . . . . . . . . . . 4677 1 450 . 1 1 42 42 MET C C 13 174.52 0.20 . . . . . . . . . . . 4677 1 451 . 1 1 42 42 MET CA C 13 54.53 0.20 . . . . . . . . . . . 4677 1 452 . 1 1 42 42 MET CB C 13 34.53 0.20 . . . . . . . . . . . 4677 1 453 . 1 1 42 42 MET CG C 13 32.14 0.20 . . . . . . . . . . . 4677 1 454 . 1 1 42 42 MET CE C 13 17.15 0.20 . . . . . . . . . . . 4677 1 455 . 1 1 42 42 MET N N 15 125.03 0.20 . . . . . . . . . . . 4677 1 456 . 1 1 43 43 ARG H H 1 8.67 0.02 . . . . . . . . . . . 4677 1 457 . 1 1 43 43 ARG HA H 1 4.60 0.02 . . . . . . . . . . . 4677 1 458 . 1 1 43 43 ARG HB2 H 1 1.78 0.02 . . . . . . . . . . . 4677 1 459 . 1 1 43 43 ARG HB3 H 1 1.86 0.02 . . . . . . . . . . . 4677 1 460 . 1 1 43 43 ARG HG2 H 1 1.53 0.02 . . . . . . . . . . . 4677 1 461 . 1 1 43 43 ARG HG3 H 1 1.53 0.02 . . . . . . . . . . . 4677 1 462 . 1 1 43 43 ARG HD2 H 1 3.12 0.02 . . . . . . . . . . . 4677 1 463 . 1 1 43 43 ARG HD3 H 1 3.12 0.02 . . . . . . . . . . . 4677 1 464 . 1 1 43 43 ARG C C 13 175.72 0.20 . . . . . . . . . . . 4677 1 465 . 1 1 43 43 ARG CA C 13 55.81 0.20 . . . . . . . . . . . 4677 1 466 . 1 1 43 43 ARG CB C 13 30.99 0.20 . . . . . . . . . . . 4677 1 467 . 1 1 43 43 ARG CG C 13 27.23 0.20 . . . . . . . . . . . 4677 1 468 . 1 1 43 43 ARG CD C 13 42.99 0.20 . . . . . . . . . . . 4677 1 469 . 1 1 43 43 ARG N N 15 123.63 0.20 . . . . . . . . . . . 4677 1 470 . 1 1 44 44 GLN H H 1 8.64 0.02 . . . . . . . . . . . 4677 1 471 . 1 1 44 44 GLN HA H 1 4.44 0.02 . . . . . . . . . . . 4677 1 472 . 1 1 44 44 GLN HB2 H 1 1.88 0.02 . . . . . . . . . . . 4677 1 473 . 1 1 44 44 GLN HB3 H 1 2.03 0.02 . . . . . . . . . . . 4677 1 474 . 1 1 44 44 GLN HG2 H 1 2.25 0.02 . . . . . . . . . . . 4677 1 475 . 1 1 44 44 GLN HG3 H 1 2.30 0.02 . . . . . . . . . . . 4677 1 476 . 1 1 44 44 GLN HE21 H 1 7.42 0.02 . . . . . . . . . . . 4677 1 477 . 1 1 44 44 GLN HE22 H 1 6.74 0.02 . . . . . . . . . . . 4677 1 478 . 1 1 44 44 GLN CA C 13 55.22 0.20 . . . . . . . . . . . 4677 1 479 . 1 1 44 44 GLN CB C 13 30.30 0.20 . . . . . . . . . . . 4677 1 480 . 1 1 44 44 GLN CG C 13 34.12 0.20 . . . . . . . . . . . 4677 1 481 . 1 1 44 44 GLN N N 15 125.63 0.20 . . . . . . . . . . . 4677 1 482 . 1 1 44 44 GLN NE2 N 15 111.38 0.20 . . . . . . . . . . . 4677 1 483 . 1 1 45 45 GLY H H 1 8.74 0.02 . . . . . . . . . . . 4677 1 484 . 1 1 45 45 GLY HA2 H 1 3.52 0.02 . . . . . . . . . . . 4677 1 485 . 1 1 45 45 GLY HA3 H 1 3.98 0.02 . . . . . . . . . . . 4677 1 486 . 1 1 45 45 GLY C C 13 174.52 0.20 . . . . . . . . . . . 4677 1 487 . 1 1 45 45 GLY CA C 13 45.29 0.20 . . . . . . . . . . . 4677 1 488 . 1 1 45 45 GLY N N 15 114.64 0.20 . . . . . . . . . . . 4677 1 489 . 1 1 46 46 PHE H H 1 8.59 0.02 . . . . . . . . . . . 4677 1 490 . 1 1 46 46 PHE HA H 1 4.43 0.02 . . . . . . . . . . . 4677 1 491 . 1 1 46 46 PHE HB2 H 1 2.61 0.02 . . . . . . . . . . . 4677 1 492 . 1 1 46 46 PHE HB3 H 1 2.97 0.02 . . . . . . . . . . . 4677 1 493 . 1 1 46 46 PHE HD1 H 1 7.12 0.02 . . . . . . . . . . . 4677 1 494 . 1 1 46 46 PHE HE1 H 1 7.21 0.02 . . . . . . . . . . . 4677 1 495 . 1 1 46 46 PHE C C 13 175.35 0.20 . . . . . . . . . . . 4677 1 496 . 1 1 46 46 PHE CA C 13 57.95 0.20 . . . . . . . . . . . 4677 1 497 . 1 1 46 46 PHE CB C 13 39.01 0.20 . . . . . . . . . . . 4677 1 498 . 1 1 46 46 PHE CD1 C 13 130.40 0.20 . . . . . . . . . . . 4677 1 499 . 1 1 46 46 PHE CE1 C 13 130.40 0.20 . . . . . . . . . . . 4677 1 500 . 1 1 46 46 PHE N N 15 124.65 0.20 . . . . . . . . . . . 4677 1 501 . 1 1 47 47 PHE H H 1 7.93 0.02 . . . . . . . . . . . 4677 1 502 . 1 1 47 47 PHE HA H 1 4.75 0.02 . . . . . . . . . . . 4677 1 503 . 1 1 47 47 PHE HB2 H 1 3.01 0.02 . . . . . . . . . . . 4677 1 504 . 1 1 47 47 PHE HB3 H 1 3.23 0.02 . . . . . . . . . . . 4677 1 505 . 1 1 47 47 PHE HD1 H 1 7.29 0.02 . . . . . . . . . . . 4677 1 506 . 1 1 47 47 PHE C C 13 174.26 0.20 . . . . . . . . . . . 4677 1 507 . 1 1 47 47 PHE CA C 13 57.04 0.20 . . . . . . . . . . . 4677 1 508 . 1 1 47 47 PHE CB C 13 40.85 0.20 . . . . . . . . . . . 4677 1 509 . 1 1 47 47 PHE CD1 C 13 131.00 0.20 . . . . . . . . . . . 4677 1 510 . 1 1 47 47 PHE N N 15 119.28 0.20 . . . . . . . . . . . 4677 1 511 . 1 1 48 48 ALA H H 1 8.39 0.02 . . . . . . . . . . . 4677 1 512 . 1 1 48 48 ALA HA H 1 4.78 0.02 . . . . . . . . . . . 4677 1 513 . 1 1 48 48 ALA HB1 H 1 1.28 0.02 . . . . . . . . . . . 4677 1 514 . 1 1 48 48 ALA HB2 H 1 1.28 0.02 . . . . . . . . . . . 4677 1 515 . 1 1 48 48 ALA HB3 H 1 1.28 0.02 . . . . . . . . . . . 4677 1 516 . 1 1 48 48 ALA C C 13 176.81 0.20 . . . . . . . . . . . 4677 1 517 . 1 1 48 48 ALA CA C 13 51.64 0.20 . . . . . . . . . . . 4677 1 518 . 1 1 48 48 ALA CB C 13 20.18 0.20 . . . . . . . . . . . 4677 1 519 . 1 1 48 48 ALA N N 15 125.62 0.20 . . . . . . . . . . . 4677 1 520 . 1 1 49 49 VAL H H 1 8.51 0.02 . . . . . . . . . . . 4677 1 521 . 1 1 49 49 VAL HA H 1 4.44 0.02 . . . . . . . . . . . 4677 1 522 . 1 1 49 49 VAL HB H 1 2.08 0.02 . . . . . . . . . . . 4677 1 523 . 1 1 49 49 VAL HG11 H 1 0.91 0.02 . . . . . . . . . . . 4677 1 524 . 1 1 49 49 VAL HG12 H 1 0.91 0.02 . . . . . . . . . . . 4677 1 525 . 1 1 49 49 VAL HG13 H 1 0.91 0.02 . . . . . . . . . . . 4677 1 526 . 1 1 49 49 VAL HG21 H 1 0.93 0.02 . . . . . . . . . . . 4677 1 527 . 1 1 49 49 VAL HG22 H 1 0.93 0.02 . . . . . . . . . . . 4677 1 528 . 1 1 49 49 VAL HG23 H 1 0.93 0.02 . . . . . . . . . . . 4677 1 529 . 1 1 49 49 VAL C C 13 174.75 0.20 . . . . . . . . . . . 4677 1 530 . 1 1 49 49 VAL CA C 13 60.53 0.20 . . . . . . . . . . . 4677 1 531 . 1 1 49 49 VAL CB C 13 34.91 0.20 . . . . . . . . . . . 4677 1 532 . 1 1 49 49 VAL CG1 C 13 20.24 0.20 . . . . . . . . . . . 4677 1 533 . 1 1 49 49 VAL CG2 C 13 21.70 0.20 . . . . . . . . . . . 4677 1 534 . 1 1 49 49 VAL N N 15 119.96 0.20 . . . . . . . . . . . 4677 1 535 . 1 1 50 50 GLN H H 1 8.54 0.02 . . . . . . . . . . . 4677 1 536 . 1 1 50 50 GLN HA H 1 4.84 0.02 . . . . . . . . . . . 4677 1 537 . 1 1 50 50 GLN HB2 H 1 1.92 0.02 . . . . . . . . . . . 4677 1 538 . 1 1 50 50 GLN HB3 H 1 2.06 0.02 . . . . . . . . . . . 4677 1 539 . 1 1 50 50 GLN HG2 H 1 2.30 0.02 . . . . . . . . . . . 4677 1 540 . 1 1 50 50 GLN HG3 H 1 2.30 0.02 . . . . . . . . . . . 4677 1 541 . 1 1 50 50 GLN HE21 H 1 7.21 0.02 . . . . . . . . . . . 4677 1 542 . 1 1 50 50 GLN HE22 H 1 6.86 0.02 . . . . . . . . . . . 4677 1 543 . 1 1 50 50 GLN C C 13 175.63 0.20 . . . . . . . . . . . 4677 1 544 . 1 1 50 50 GLN CA C 13 55.08 0.20 . . . . . . . . . . . 4677 1 545 . 1 1 50 50 GLN CB C 13 30.36 0.20 . . . . . . . . . . . 4677 1 546 . 1 1 50 50 GLN CG C 13 34.25 0.20 . . . . . . . . . . . 4677 1 547 . 1 1 50 50 GLN N N 15 124.35 0.20 . . . . . . . . . . . 4677 1 548 . 1 1 50 50 GLN NE2 N 15 112.33 0.20 . . . . . . . . . . . 4677 1 549 . 1 1 51 51 GLN H H 1 8.99 0.02 . . . . . . . . . . . 4677 1 550 . 1 1 51 51 GLN HA H 1 4.74 0.02 . . . . . . . . . . . 4677 1 551 . 1 1 51 51 GLN HB2 H 1 1.80 0.02 . . . . . . . . . . . 4677 1 552 . 1 1 51 51 GLN HB3 H 1 2.03 0.02 . . . . . . . . . . . 4677 1 553 . 1 1 51 51 GLN HG2 H 1 2.23 0.02 . . . . . . . . . . . 4677 1 554 . 1 1 51 51 GLN HG3 H 1 2.23 0.02 . . . . . . . . . . . 4677 1 555 . 1 1 51 51 GLN HE21 H 1 7.44 0.02 . . . . . . . . . . . 4677 1 556 . 1 1 51 51 GLN HE22 H 1 6.97 0.02 . . . . . . . . . . . 4677 1 557 . 1 1 51 51 GLN C C 13 174.49 0.20 . . . . . . . . . . . 4677 1 558 . 1 1 51 51 GLN CA C 13 53.60 0.20 . . . . . . . . . . . 4677 1 559 . 1 1 51 51 GLN CB C 13 32.95 0.20 . . . . . . . . . . . 4677 1 560 . 1 1 51 51 GLN CG C 13 33.76 0.20 . . . . . . . . . . . 4677 1 561 . 1 1 51 51 GLN N N 15 122.72 0.20 . . . . . . . . . . . 4677 1 562 . 1 1 51 51 GLN NE2 N 15 112.61 0.20 . . . . . . . . . . . 4677 1 563 . 1 1 52 52 THR H H 1 8.55 0.02 . . . . . . . . . . . 4677 1 564 . 1 1 52 52 THR HA H 1 3.98 0.02 . . . . . . . . . . . 4677 1 565 . 1 1 52 52 THR HB H 1 3.83 0.02 . . . . . . . . . . . 4677 1 566 . 1 1 52 52 THR HG21 H 1 1.11 0.02 . . . . . . . . . . . 4677 1 567 . 1 1 52 52 THR HG22 H 1 1.11 0.02 . . . . . . . . . . . 4677 1 568 . 1 1 52 52 THR HG23 H 1 1.11 0.02 . . . . . . . . . . . 4677 1 569 . 1 1 52 52 THR C C 13 173.49 0.20 . . . . . . . . . . . 4677 1 570 . 1 1 52 52 THR CA C 13 64.27 0.20 . . . . . . . . . . . 4677 1 571 . 1 1 52 52 THR CB C 13 69.13 0.20 . . . . . . . . . . . 4677 1 572 . 1 1 52 52 THR CG2 C 13 21.92 0.20 . . . . . . . . . . . 4677 1 573 . 1 1 52 52 THR N N 15 119.79 0.20 . . . . . . . . . . . 4677 1 574 . 1 1 53 53 CYS H H 1 8.30 0.02 . . . . . . . . . . . 4677 1 575 . 1 1 53 53 CYS HA H 1 4.30 0.02 . . . . . . . . . . . 4677 1 576 . 1 1 53 53 CYS HB2 H 1 2.12 0.02 . . . . . . . . . . . 4677 1 577 . 1 1 53 53 CYS HB3 H 1 3.07 0.02 . . . . . . . . . . . 4677 1 578 . 1 1 53 53 CYS CA C 13 57.11 0.20 . . . . . . . . . . . 4677 1 579 . 1 1 53 53 CYS CB C 13 31.81 0.20 . . . . . . . . . . . 4677 1 580 . 1 1 53 53 CYS N N 15 130.69 0.20 . . . . . . . . . . . 4677 1 581 . 1 1 54 54 PRO HA H 1 4.49 0.02 . . . . . . . . . . . 4677 1 582 . 1 1 54 54 PRO HB2 H 1 1.99 0.02 . . . . . . . . . . . 4677 1 583 . 1 1 54 54 PRO HB3 H 1 2.22 0.02 . . . . . . . . . . . 4677 1 584 . 1 1 54 54 PRO HG2 H 1 1.79 0.02 . . . . . . . . . . . 4677 1 585 . 1 1 54 54 PRO HG3 H 1 2.01 0.02 . . . . . . . . . . . 4677 1 586 . 1 1 54 54 PRO HD2 H 1 3.85 0.02 . . . . . . . . . . . 4677 1 587 . 1 1 54 54 PRO HD3 H 1 4.01 0.02 . . . . . . . . . . . 4677 1 588 . 1 1 54 54 PRO C C 13 176.98 0.20 . . . . . . . . . . . 4677 1 589 . 1 1 54 54 PRO CA C 13 63.40 0.20 . . . . . . . . . . . 4677 1 590 . 1 1 54 54 PRO CB C 13 31.99 0.20 . . . . . . . . . . . 4677 1 591 . 1 1 54 54 PRO CG C 13 26.74 0.20 . . . . . . . . . . . 4677 1 592 . 1 1 54 54 PRO CD C 13 51.00 0.20 . . . . . . . . . . . 4677 1 593 . 1 1 55 55 HIS H H 1 9.00 0.02 . . . . . . . . . . . 4677 1 594 . 1 1 55 55 HIS HA H 1 4.63 0.02 . . . . . . . . . . . 4677 1 595 . 1 1 55 55 HIS HB2 H 1 2.87 0.02 . . . . . . . . . . . 4677 1 596 . 1 1 55 55 HIS HB3 H 1 3.34 0.02 . . . . . . . . . . . 4677 1 597 . 1 1 55 55 HIS HD1 H 1 7.07 0.02 . . . . . . . . . . . 4677 1 598 . 1 1 55 55 HIS C C 13 176.27 0.20 . . . . . . . . . . . 4677 1 599 . 1 1 55 55 HIS CA C 13 57.22 0.20 . . . . . . . . . . . 4677 1 600 . 1 1 55 55 HIS CB C 13 33.26 0.20 . . . . . . . . . . . 4677 1 601 . 1 1 55 55 HIS CD2 C 13 116.58 0.20 . . . . . . . . . . . 4677 1 602 . 1 1 55 55 HIS N N 15 125.87 0.20 . . . . . . . . . . . 4677 1 603 . 1 1 56 56 CYS H H 1 7.95 0.02 . . . . . . . . . . . 4677 1 604 . 1 1 56 56 CYS HA H 1 4.85 0.02 . . . . . . . . . . . 4677 1 605 . 1 1 56 56 CYS HB2 H 1 2.63 0.02 . . . . . . . . . . . 4677 1 606 . 1 1 56 56 CYS HB3 H 1 3.31 0.02 . . . . . . . . . . . 4677 1 607 . 1 1 56 56 CYS C C 13 177.36 0.20 . . . . . . . . . . . 4677 1 608 . 1 1 56 56 CYS CA C 13 57.80 0.20 . . . . . . . . . . . 4677 1 609 . 1 1 56 56 CYS CB C 13 31.90 0.20 . . . . . . . . . . . 4677 1 610 . 1 1 56 56 CYS N N 15 115.48 0.20 . . . . . . . . . . . 4677 1 611 . 1 1 57 57 GLN H H 1 7.78 0.02 . . . . . . . . . . . 4677 1 612 . 1 1 57 57 GLN HA H 1 4.04 0.02 . . . . . . . . . . . 4677 1 613 . 1 1 57 57 GLN HB2 H 1 2.30 0.02 . . . . . . . . . . . 4677 1 614 . 1 1 57 57 GLN HB3 H 1 2.37 0.02 . . . . . . . . . . . 4677 1 615 . 1 1 57 57 GLN HG2 H 1 2.32 0.02 . . . . . . . . . . . 4677 1 616 . 1 1 57 57 GLN HG3 H 1 2.69 0.02 . . . . . . . . . . . 4677 1 617 . 1 1 57 57 GLN HE21 H 1 7.46 0.02 . . . . . . . . . . . 4677 1 618 . 1 1 57 57 GLN HE22 H 1 6.76 0.02 . . . . . . . . . . . 4677 1 619 . 1 1 57 57 GLN C C 13 175.79 0.20 . . . . . . . . . . . 4677 1 620 . 1 1 57 57 GLN CA C 13 57.39 0.20 . . . . . . . . . . . 4677 1 621 . 1 1 57 57 GLN CB C 13 26.12 0.20 . . . . . . . . . . . 4677 1 622 . 1 1 57 57 GLN CG C 13 34.31 0.20 . . . . . . . . . . . 4677 1 623 . 1 1 57 57 GLN N N 15 119.54 0.20 . . . . . . . . . . . 4677 1 624 . 1 1 57 57 GLN NE2 N 15 113.42 0.20 . . . . . . . . . . . 4677 1 625 . 1 1 58 58 GLY H H 1 8.16 0.02 . . . . . . . . . . . 4677 1 626 . 1 1 58 58 GLY HA2 H 1 4.44 0.02 . . . . . . . . . . . 4677 1 627 . 1 1 58 58 GLY HA3 H 1 4.44 0.02 . . . . . . . . . . . 4677 1 628 . 1 1 58 58 GLY C C 13 174.45 0.20 . . . . . . . . . . . 4677 1 629 . 1 1 58 58 GLY CA C 13 45.08 0.20 . . . . . . . . . . . 4677 1 630 . 1 1 58 58 GLY N N 15 106.53 0.20 . . . . . . . . . . . 4677 1 631 . 1 1 59 59 ARG H H 1 7.71 0.02 . . . . . . . . . . . 4677 1 632 . 1 1 59 59 ARG HA H 1 4.15 0.02 . . . . . . . . . . . 4677 1 633 . 1 1 59 59 ARG HB2 H 1 2.14 0.02 . . . . . . . . . . . 4677 1 634 . 1 1 59 59 ARG HB3 H 1 2.14 0.02 . . . . . . . . . . . 4677 1 635 . 1 1 59 59 ARG HG2 H 1 1.74 0.02 . . . . . . . . . . . 4677 1 636 . 1 1 59 59 ARG HG3 H 1 1.86 0.02 . . . . . . . . . . . 4677 1 637 . 1 1 59 59 ARG HD2 H 1 3.29 0.02 . . . . . . . . . . . 4677 1 638 . 1 1 59 59 ARG HD3 H 1 3.32 0.02 . . . . . . . . . . . 4677 1 639 . 1 1 59 59 ARG HE H 1 6.93 0.02 . . . . . . . . . . . 4677 1 640 . 1 1 59 59 ARG C C 13 177.90 0.20 . . . . . . . . . . . 4677 1 641 . 1 1 59 59 ARG CA C 13 58.37 0.20 . . . . . . . . . . . 4677 1 642 . 1 1 59 59 ARG CB C 13 32.08 0.20 . . . . . . . . . . . 4677 1 643 . 1 1 59 59 ARG CG C 13 28.01 0.20 . . . . . . . . . . . 4677 1 644 . 1 1 59 59 ARG CD C 13 43.44 0.20 . . . . . . . . . . . 4677 1 645 . 1 1 59 59 ARG N N 15 121.59 0.20 . . . . . . . . . . . 4677 1 646 . 1 1 59 59 ARG NE N 15 83.90 0.20 . . . . . . . . . . . 4677 1 647 . 1 1 60 60 GLY H H 1 9.90 0.02 . . . . . . . . . . . 4677 1 648 . 1 1 60 60 GLY HA2 H 1 3.36 0.02 . . . . . . . . . . . 4677 1 649 . 1 1 60 60 GLY HA3 H 1 4.14 0.02 . . . . . . . . . . . 4677 1 650 . 1 1 60 60 GLY C C 13 172.85 0.20 . . . . . . . . . . . 4677 1 651 . 1 1 60 60 GLY CA C 13 44.51 0.20 . . . . . . . . . . . 4677 1 652 . 1 1 60 60 GLY N N 15 110.23 0.20 . . . . . . . . . . . 4677 1 653 . 1 1 61 61 THR H H 1 6.94 0.02 . . . . . . . . . . . 4677 1 654 . 1 1 61 61 THR HA H 1 5.00 0.02 . . . . . . . . . . . 4677 1 655 . 1 1 61 61 THR HB H 1 3.87 0.02 . . . . . . . . . . . 4677 1 656 . 1 1 61 61 THR HG21 H 1 1.02 0.02 . . . . . . . . . . . 4677 1 657 . 1 1 61 61 THR HG22 H 1 1.02 0.02 . . . . . . . . . . . 4677 1 658 . 1 1 61 61 THR HG23 H 1 1.02 0.02 . . . . . . . . . . . 4677 1 659 . 1 1 61 61 THR C C 13 172.42 0.20 . . . . . . . . . . . 4677 1 660 . 1 1 61 61 THR CA C 13 58.23 0.20 . . . . . . . . . . . 4677 1 661 . 1 1 61 61 THR CB C 13 72.60 0.20 . . . . . . . . . . . 4677 1 662 . 1 1 61 61 THR CG2 C 13 21.93 0.20 . . . . . . . . . . . 4677 1 663 . 1 1 61 61 THR N N 15 109.47 0.20 . . . . . . . . . . . 4677 1 664 . 1 1 62 62 LEU H H 1 9.14 0.02 . . . . . . . . . . . 4677 1 665 . 1 1 62 62 LEU HA H 1 4.57 0.02 . . . . . . . . . . . 4677 1 666 . 1 1 62 62 LEU HB2 H 1 1.54 0.02 . . . . . . . . . . . 4677 1 667 . 1 1 62 62 LEU HB3 H 1 1.38 0.02 . . . . . . . . . . . 4677 1 668 . 1 1 62 62 LEU HG H 1 1.33 0.02 . . . . . . . . . . . 4677 1 669 . 1 1 62 62 LEU HD11 H 1 0.72 0.02 . . . . . . . . . . . 4677 1 670 . 1 1 62 62 LEU HD12 H 1 0.72 0.02 . . . . . . . . . . . 4677 1 671 . 1 1 62 62 LEU HD13 H 1 0.72 0.02 . . . . . . . . . . . 4677 1 672 . 1 1 62 62 LEU HD21 H 1 0.69 0.02 . . . . . . . . . . . 4677 1 673 . 1 1 62 62 LEU HD22 H 1 0.69 0.02 . . . . . . . . . . . 4677 1 674 . 1 1 62 62 LEU HD23 H 1 0.69 0.02 . . . . . . . . . . . 4677 1 675 . 1 1 62 62 LEU C C 13 174.98 0.20 . . . . . . . . . . . 4677 1 676 . 1 1 62 62 LEU CA C 13 53.20 0.20 . . . . . . . . . . . 4677 1 677 . 1 1 62 62 LEU CB C 13 44.31 0.20 . . . . . . . . . . . 4677 1 678 . 1 1 62 62 LEU CG C 13 27.25 0.20 . . . . . . . . . . . 4677 1 679 . 1 1 62 62 LEU CD1 C 13 25.86 0.20 . . . . . . . . . . . 4677 1 680 . 1 1 62 62 LEU CD2 C 13 23.43 0.20 . . . . . . . . . . . 4677 1 681 . 1 1 62 62 LEU N N 15 120.44 0.20 . . . . . . . . . . . 4677 1 682 . 1 1 63 63 ILE H H 1 8.67 0.02 . . . . . . . . . . . 4677 1 683 . 1 1 63 63 ILE HA H 1 4.09 0.02 . . . . . . . . . . . 4677 1 684 . 1 1 63 63 ILE HB H 1 1.73 0.02 . . . . . . . . . . . 4677 1 685 . 1 1 63 63 ILE HG12 H 1 1.50 0.02 . . . . . . . . . . . 4677 1 686 . 1 1 63 63 ILE HG21 H 1 0.83 0.02 . . . . . . . . . . . 4677 1 687 . 1 1 63 63 ILE HG22 H 1 0.83 0.02 . . . . . . . . . . . 4677 1 688 . 1 1 63 63 ILE HG23 H 1 0.83 0.02 . . . . . . . . . . . 4677 1 689 . 1 1 63 63 ILE HD11 H 1 0.67 0.02 . . . . . . . . . . . 4677 1 690 . 1 1 63 63 ILE HD12 H 1 0.67 0.02 . . . . . . . . . . . 4677 1 691 . 1 1 63 63 ILE HD13 H 1 0.67 0.02 . . . . . . . . . . . 4677 1 692 . 1 1 63 63 ILE C C 13 175.34 0.20 . . . . . . . . . . . 4677 1 693 . 1 1 63 63 ILE CA C 13 60.34 0.20 . . . . . . . . . . . 4677 1 694 . 1 1 63 63 ILE CB C 13 38.92 0.20 . . . . . . . . . . . 4677 1 695 . 1 1 63 63 ILE CG1 C 13 27.69 0.20 . . . . . . . . . . . 4677 1 696 . 1 1 63 63 ILE CG2 C 13 13.23 0.20 . . . . . . . . . . . 4677 1 697 . 1 1 63 63 ILE CD1 C 13 17.68 0.20 . . . . . . . . . . . 4677 1 698 . 1 1 63 63 ILE N N 15 124.41 0.20 . . . . . . . . . . . 4677 1 699 . 1 1 64 64 LYS H H 1 8.48 0.02 . . . . . . . . . . . 4677 1 700 . 1 1 64 64 LYS HA H 1 4.15 0.02 . . . . . . . . . . . 4677 1 701 . 1 1 64 64 LYS HB2 H 1 1.81 0.02 . . . . . . . . . . . 4677 1 702 . 1 1 64 64 LYS HG2 H 1 1.43 0.02 . . . . . . . . . . . 4677 1 703 . 1 1 64 64 LYS HD2 H 1 1.69 0.02 . . . . . . . . . . . 4677 1 704 . 1 1 64 64 LYS HE2 H 1 3.00 0.02 . . . . . . . . . . . 4677 1 705 . 1 1 64 64 LYS C C 13 175.90 0.20 . . . . . . . . . . . 4677 1 706 . 1 1 64 64 LYS CA C 13 57.58 0.20 . . . . . . . . . . . 4677 1 707 . 1 1 64 64 LYS CB C 13 32.53 0.20 . . . . . . . . . . . 4677 1 708 . 1 1 64 64 LYS CG C 13 24.96 0.20 . . . . . . . . . . . 4677 1 709 . 1 1 64 64 LYS CD C 13 28.87 0.20 . . . . . . . . . . . 4677 1 710 . 1 1 64 64 LYS CE C 13 42.00 0.20 . . . . . . . . . . . 4677 1 711 . 1 1 64 64 LYS N N 15 128.24 0.20 . . . . . . . . . . . 4677 1 712 . 1 1 65 65 ASP H H 1 8.18 0.02 . . . . . . . . . . . 4677 1 713 . 1 1 65 65 ASP HA H 1 5.21 0.02 . . . . . . . . . . . 4677 1 714 . 1 1 65 65 ASP HB2 H 1 2.45 0.02 . . . . . . . . . . . 4677 1 715 . 1 1 65 65 ASP HB3 H 1 2.69 0.02 . . . . . . . . . . . 4677 1 716 . 1 1 65 65 ASP CA C 13 50.35 0.20 . . . . . . . . . . . 4677 1 717 . 1 1 65 65 ASP CB C 13 42.39 0.20 . . . . . . . . . . . 4677 1 718 . 1 1 65 65 ASP N N 15 119.80 0.20 . . . . . . . . . . . 4677 1 719 . 1 1 66 66 PRO HA H 1 4.43 0.02 . . . . . . . . . . . 4677 1 720 . 1 1 66 66 PRO HB2 H 1 2.25 0.02 . . . . . . . . . . . 4677 1 721 . 1 1 66 66 PRO HB3 H 1 1.80 0.02 . . . . . . . . . . . 4677 1 722 . 1 1 66 66 PRO HG2 H 1 1.89 0.02 . . . . . . . . . . . 4677 1 723 . 1 1 66 66 PRO HG3 H 1 1.98 0.02 . . . . . . . . . . . 4677 1 724 . 1 1 66 66 PRO HD2 H 1 3.52 0.02 . . . . . . . . . . . 4677 1 725 . 1 1 66 66 PRO HD3 H 1 3.82 0.02 . . . . . . . . . . . 4677 1 726 . 1 1 66 66 PRO C C 13 175.91 0.20 . . . . . . . . . . . 4677 1 727 . 1 1 66 66 PRO CA C 13 62.14 0.20 . . . . . . . . . . . 4677 1 728 . 1 1 66 66 PRO CB C 13 31.78 0.20 . . . . . . . . . . . 4677 1 729 . 1 1 66 66 PRO CG C 13 27.26 0.20 . . . . . . . . . . . 4677 1 730 . 1 1 66 66 PRO CD C 13 50.88 0.20 . . . . . . . . . . . 4677 1 731 . 1 1 67 67 CYS H H 1 8.11 0.02 . . . . . . . . . . . 4677 1 732 . 1 1 67 67 CYS HA H 1 3.76 0.02 . . . . . . . . . . . 4677 1 733 . 1 1 67 67 CYS HB2 H 1 2.14 0.02 . . . . . . . . . . . 4677 1 734 . 1 1 67 67 CYS HB3 H 1 2.91 0.02 . . . . . . . . . . . 4677 1 735 . 1 1 67 67 CYS C C 13 176.58 0.20 . . . . . . . . . . . 4677 1 736 . 1 1 67 67 CYS CA C 13 59.46 0.20 . . . . . . . . . . . 4677 1 737 . 1 1 67 67 CYS CB C 13 31.66 0.20 . . . . . . . . . . . 4677 1 738 . 1 1 67 67 CYS N N 15 125.47 0.20 . . . . . . . . . . . 4677 1 739 . 1 1 68 68 ASN H H 1 8.80 0.02 . . . . . . . . . . . 4677 1 740 . 1 1 68 68 ASN HA H 1 4.40 0.02 . . . . . . . . . . . 4677 1 741 . 1 1 68 68 ASN HB2 H 1 2.81 0.02 . . . . . . . . . . . 4677 1 742 . 1 1 68 68 ASN HB3 H 1 2.81 0.02 . . . . . . . . . . . 4677 1 743 . 1 1 68 68 ASN HD21 H 1 7.66 0.02 . . . . . . . . . . . 4677 1 744 . 1 1 68 68 ASN HD22 H 1 7.02 0.02 . . . . . . . . . . . 4677 1 745 . 1 1 68 68 ASN C C 13 174.98 0.20 . . . . . . . . . . . 4677 1 746 . 1 1 68 68 ASN CA C 13 54.75 0.20 . . . . . . . . . . . 4677 1 747 . 1 1 68 68 ASN CB C 13 39.23 0.20 . . . . . . . . . . . 4677 1 748 . 1 1 68 68 ASN N N 15 126.67 0.20 . . . . . . . . . . . 4677 1 749 . 1 1 68 68 ASN ND2 N 15 113.20 0.20 . . . . . . . . . . . 4677 1 750 . 1 1 69 69 LYS H H 1 8.93 0.02 . . . . . . . . . . . 4677 1 751 . 1 1 69 69 LYS HA H 1 4.19 0.02 . . . . . . . . . . . 4677 1 752 . 1 1 69 69 LYS HB2 H 1 1.59 0.02 . . . . . . . . . . . 4677 1 753 . 1 1 69 69 LYS HB3 H 1 1.81 0.02 . . . . . . . . . . . 4677 1 754 . 1 1 69 69 LYS HG2 H 1 1.27 0.02 . . . . . . . . . . . 4677 1 755 . 1 1 69 69 LYS HG3 H 1 1.36 0.02 . . . . . . . . . . . 4677 1 756 . 1 1 69 69 LYS HD2 H 1 1.62 0.02 . . . . . . . . . . . 4677 1 757 . 1 1 69 69 LYS HD3 H 1 1.62 0.02 . . . . . . . . . . . 4677 1 758 . 1 1 69 69 LYS HE2 H 1 3.02 0.02 . . . . . . . . . . . 4677 1 759 . 1 1 69 69 LYS HE3 H 1 3.02 0.02 . . . . . . . . . . . 4677 1 760 . 1 1 69 69 LYS C C 13 176.28 0.20 . . . . . . . . . . . 4677 1 761 . 1 1 69 69 LYS CA C 13 58.56 0.20 . . . . . . . . . . . 4677 1 762 . 1 1 69 69 LYS CB C 13 32.56 0.20 . . . . . . . . . . . 4677 1 763 . 1 1 69 69 LYS CG C 13 26.45 0.20 . . . . . . . . . . . 4677 1 764 . 1 1 69 69 LYS CD C 13 30.07 0.20 . . . . . . . . . . . 4677 1 765 . 1 1 69 69 LYS CE C 13 42.30 0.20 . . . . . . . . . . . 4677 1 766 . 1 1 69 69 LYS N N 15 124.15 0.20 . . . . . . . . . . . 4677 1 767 . 1 1 70 70 CYS H H 1 7.58 0.02 . . . . . . . . . . . 4677 1 768 . 1 1 70 70 CYS HA H 1 4.69 0.02 . . . . . . . . . . . 4677 1 769 . 1 1 70 70 CYS HB2 H 1 2.56 0.02 . . . . . . . . . . . 4677 1 770 . 1 1 70 70 CYS HB3 H 1 3.18 0.02 . . . . . . . . . . . 4677 1 771 . 1 1 70 70 CYS C C 13 177.40 0.20 . . . . . . . . . . . 4677 1 772 . 1 1 70 70 CYS CA C 13 57.46 0.20 . . . . . . . . . . . 4677 1 773 . 1 1 70 70 CYS CB C 13 31.99 0.20 . . . . . . . . . . . 4677 1 774 . 1 1 70 70 CYS N N 15 114.62 0.20 . . . . . . . . . . . 4677 1 775 . 1 1 71 71 HIS H H 1 7.59 0.02 . . . . . . . . . . . 4677 1 776 . 1 1 71 71 HIS HA H 1 4.42 0.02 . . . . . . . . . . . 4677 1 777 . 1 1 71 71 HIS HB2 H 1 3.40 0.02 . . . . . . . . . . . 4677 1 778 . 1 1 71 71 HIS HB3 H 1 3.36 0.02 . . . . . . . . . . . 4677 1 779 . 1 1 71 71 HIS HD1 H 1 7.04 0.02 . . . . . . . . . . . 4677 1 780 . 1 1 71 71 HIS C C 13 174.75 0.20 . . . . . . . . . . . 4677 1 781 . 1 1 71 71 HIS CA C 13 57.08 0.20 . . . . . . . . . . . 4677 1 782 . 1 1 71 71 HIS CB C 13 26.94 0.20 . . . . . . . . . . . 4677 1 783 . 1 1 71 71 HIS N N 15 120.69 0.20 . . . . . . . . . . . 4677 1 784 . 1 1 72 72 GLY H H 1 7.96 0.02 . . . . . . . . . . . 4677 1 785 . 1 1 72 72 GLY HA2 H 1 4.29 0.02 . . . . . . . . . . . 4677 1 786 . 1 1 72 72 GLY HA3 H 1 4.66 0.02 . . . . . . . . . . . 4677 1 787 . 1 1 72 72 GLY C C 13 174.60 0.20 . . . . . . . . . . . 4677 1 788 . 1 1 72 72 GLY CA C 13 44.59 0.20 . . . . . . . . . . . 4677 1 789 . 1 1 72 72 GLY N N 15 105.50 0.20 . . . . . . . . . . . 4677 1 790 . 1 1 73 73 HIS H H 1 7.74 0.02 . . . . . . . . . . . 4677 1 791 . 1 1 73 73 HIS HA H 1 4.55 0.02 . . . . . . . . . . . 4677 1 792 . 1 1 73 73 HIS HB2 H 1 3.34 0.02 . . . . . . . . . . . 4677 1 793 . 1 1 73 73 HIS HB3 H 1 3.34 0.02 . . . . . . . . . . . 4677 1 794 . 1 1 73 73 HIS HD1 H 1 7.27 0.02 . . . . . . . . . . . 4677 1 795 . 1 1 73 73 HIS C C 13 177.22 0.20 . . . . . . . . . . . 4677 1 796 . 1 1 73 73 HIS CA C 13 57.95 0.20 . . . . . . . . . . . 4677 1 797 . 1 1 73 73 HIS CB C 13 31.94 0.20 . . . . . . . . . . . 4677 1 798 . 1 1 73 73 HIS CD2 C 13 119.70 0.20 . . . . . . . . . . . 4677 1 799 . 1 1 73 73 HIS N N 15 119.92 0.20 . . . . . . . . . . . 4677 1 800 . 1 1 74 74 GLY H H 1 9.79 0.02 . . . . . . . . . . . 4677 1 801 . 1 1 74 74 GLY HA2 H 1 3.42 0.02 . . . . . . . . . . . 4677 1 802 . 1 1 74 74 GLY HA3 H 1 3.96 0.02 . . . . . . . . . . . 4677 1 803 . 1 1 74 74 GLY C C 13 172.19 0.20 . . . . . . . . . . . 4677 1 804 . 1 1 74 74 GLY CA C 13 45.30 0.20 . . . . . . . . . . . 4677 1 805 . 1 1 74 74 GLY N N 15 111.35 0.20 . . . . . . . . . . . 4677 1 806 . 1 1 75 75 ARG H H 1 6.97 0.02 . . . . . . . . . . . 4677 1 807 . 1 1 75 75 ARG HA H 1 5.09 0.02 . . . . . . . . . . . 4677 1 808 . 1 1 75 75 ARG HB2 H 1 1.48 0.02 . . . . . . . . . . . 4677 1 809 . 1 1 75 75 ARG HB3 H 1 1.72 0.02 . . . . . . . . . . . 4677 1 810 . 1 1 75 75 ARG HG2 H 1 1.56 0.02 . . . . . . . . . . . 4677 1 811 . 1 1 75 75 ARG HG3 H 1 1.46 0.02 . . . . . . . . . . . 4677 1 812 . 1 1 75 75 ARG HD2 H 1 3.05 0.02 . . . . . . . . . . . 4677 1 813 . 1 1 75 75 ARG C C 13 174.19 0.20 . . . . . . . . . . . 4677 1 814 . 1 1 75 75 ARG CA C 13 53.79 0.20 . . . . . . . . . . . 4677 1 815 . 1 1 75 75 ARG CB C 13 34.80 0.20 . . . . . . . . . . . 4677 1 816 . 1 1 75 75 ARG CG C 13 26.85 0.20 . . . . . . . . . . . 4677 1 817 . 1 1 75 75 ARG CD C 13 43.44 0.20 . . . . . . . . . . . 4677 1 818 . 1 1 75 75 ARG N N 15 117.46 0.20 . . . . . . . . . . . 4677 1 819 . 1 1 76 76 VAL H H 1 9.10 0.02 . . . . . . . . . . . 4677 1 820 . 1 1 76 76 VAL HA H 1 4.52 0.02 . . . . . . . . . . . 4677 1 821 . 1 1 76 76 VAL HB H 1 2.13 0.02 . . . . . . . . . . . 4677 1 822 . 1 1 76 76 VAL HG11 H 1 0.80 0.02 . . . . . . . . . . . 4677 1 823 . 1 1 76 76 VAL HG12 H 1 0.80 0.02 . . . . . . . . . . . 4677 1 824 . 1 1 76 76 VAL HG13 H 1 0.80 0.02 . . . . . . . . . . . 4677 1 825 . 1 1 76 76 VAL HG21 H 1 0.86 0.02 . . . . . . . . . . . 4677 1 826 . 1 1 76 76 VAL HG22 H 1 0.86 0.02 . . . . . . . . . . . 4677 1 827 . 1 1 76 76 VAL HG23 H 1 0.86 0.02 . . . . . . . . . . . 4677 1 828 . 1 1 76 76 VAL C C 13 174.29 0.20 . . . . . . . . . . . 4677 1 829 . 1 1 76 76 VAL CA C 13 59.66 0.20 . . . . . . . . . . . 4677 1 830 . 1 1 76 76 VAL CB C 13 35.37 0.20 . . . . . . . . . . . 4677 1 831 . 1 1 76 76 VAL CG1 C 13 19.56 0.20 . . . . . . . . . . . 4677 1 832 . 1 1 76 76 VAL CG2 C 13 22.02 0.20 . . . . . . . . . . . 4677 1 833 . 1 1 76 76 VAL N N 15 116.41 0.20 . . . . . . . . . . . 4677 1 834 . 1 1 77 77 GLU H H 1 8.69 0.02 . . . . . . . . . . . 4677 1 835 . 1 1 77 77 GLU HA H 1 4.49 0.02 . . . . . . . . . . . 4677 1 836 . 1 1 77 77 GLU HB2 H 1 1.96 0.02 . . . . . . . . . . . 4677 1 837 . 1 1 77 77 GLU HB3 H 1 1.96 0.02 . . . . . . . . . . . 4677 1 838 . 1 1 77 77 GLU HG2 H 1 2.27 0.02 . . . . . . . . . . . 4677 1 839 . 1 1 77 77 GLU HG3 H 1 2.10 0.02 . . . . . . . . . . . 4677 1 840 . 1 1 77 77 GLU C C 13 176.58 0.20 . . . . . . . . . . . 4677 1 841 . 1 1 77 77 GLU CA C 13 56.69 0.20 . . . . . . . . . . . 4677 1 842 . 1 1 77 77 GLU CB C 13 30.37 0.20 . . . . . . . . . . . 4677 1 843 . 1 1 77 77 GLU CG C 13 36.84 0.20 . . . . . . . . . . . 4677 1 844 . 1 1 77 77 GLU N N 15 124.35 0.20 . . . . . . . . . . . 4677 1 845 . 1 1 78 78 ARG H H 1 8.75 0.02 . . . . . . . . . . . 4677 1 846 . 1 1 78 78 ARG HA H 1 4.34 0.02 . . . . . . . . . . . 4677 1 847 . 1 1 78 78 ARG HB2 H 1 1.69 0.02 . . . . . . . . . . . 4677 1 848 . 1 1 78 78 ARG HB3 H 1 1.82 0.02 . . . . . . . . . . . 4677 1 849 . 1 1 78 78 ARG HG2 H 1 1.43 0.02 . . . . . . . . . . . 4677 1 850 . 1 1 78 78 ARG HG3 H 1 1.43 0.02 . . . . . . . . . . . 4677 1 851 . 1 1 78 78 ARG HD2 H 1 3.01 0.02 . . . . . . . . . . . 4677 1 852 . 1 1 78 78 ARG C C 13 175.41 0.20 . . . . . . . . . . . 4677 1 853 . 1 1 78 78 ARG CA C 13 56.21 0.20 . . . . . . . . . . . 4677 1 854 . 1 1 78 78 ARG CB C 13 31.16 0.20 . . . . . . . . . . . 4677 1 855 . 1 1 78 78 ARG CG C 13 27.22 0.20 . . . . . . . . . . . 4677 1 856 . 1 1 78 78 ARG CD C 13 43.46 0.20 . . . . . . . . . . . 4677 1 857 . 1 1 78 78 ARG N N 15 126.10 0.20 . . . . . . . . . . . 4677 1 858 . 1 1 79 79 SER H H 1 8.23 0.02 . . . . . . . . . . . 4677 1 859 . 1 1 79 79 SER HA H 1 4.27 0.02 . . . . . . . . . . . 4677 1 860 . 1 1 79 79 SER HB2 H 1 3.85 0.02 . . . . . . . . . . . 4677 1 861 . 1 1 79 79 SER CA C 13 59.93 0.20 . . . . . . . . . . . 4677 1 862 . 1 1 79 79 SER CB C 13 64.79 0.20 . . . . . . . . . . . 4677 1 863 . 1 1 79 79 SER N N 15 125.61 0.20 . . . . . . . . . . . 4677 1 stop_ save_