data_4982 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4982 _Entry.Title ; 1H, 13C and 15N NMR sequence-specific resonance assignments for bovine apo-S100A1(aa) in oxidized form ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-03-29 _Entry.Accession_date 2001-04-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Igor Zhukov . . . 4982 2 Andrzej Ejchart . . . 4982 3 Andrzej Bierzynski . . . 4982 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 4982 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 638 4982 '13C chemical shifts' 404 4982 '15N chemical shifts' 103 4982 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-07-01 . update BMRB 'update entry citation' 4982 2 . . 2003-05-23 . original author 'original release' 4982 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4982 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18088104 _Citation.Full_citation . _Citation.Title ; Structural and motional changes induced in apo-S100A1 protein by the disulfide formation between its Cys 85 residue and beta-mercaptoethanol ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 2 _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 640 _Citation.Page_last 650 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Igor Zhukov . . . 4982 1 2 Andrzej Ejchart . . . 4982 1 3 Andrzej Bierzynski . . . 4982 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'heteronuclear NMR' 4982 1 'S100 proteins' 4982 1 S100A1 4982 1 'sequence-specific assignments' 4982 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4982 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation ; NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J Biomol NMR. 1995 Nov;6(3):277-93. ; _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.Entry_ID _Citation_author.Citation_ID 1 F. Delaglio F. . . 4982 2 2 S. Grzesiek S. . . 4982 2 3 G.W. Vuister G. W. . 4982 2 4 G. Zhu G. . . 4982 2 5 J. Pfeifer J. . . 4982 2 6 A. Bax A. . . 4982 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4982 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bartels C., Xia T., Billeter M., Guntert P., and Wuthrich K. (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomol. NMR, 6, 1-10 ; _Citation.Title . _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4982 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10212987 _Citation.Full_citation ; Cornilescu G, Delaglio F, Bax A. Protein backbone angle restraints from searching a database for chemical shift and sequence homology. J Biomol NMR. 1999 Mar;13(3):289-302. ; _Citation.Title 'Protein backbone angle restraints from searching a database for chemical shift and sequence homology.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 13 _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 289 _Citation.Page_last 302 _Citation.Year 1999 _Citation.Details ; Chemical shifts of backbone atoms in proteins are exquisitely sensitive to local conformation, and homologous proteins show quite similar patterns of secondary chemical shifts. The inverse of this relation is used to search a database for triplets of adjacent residues with secondary chemical shifts and sequence similarity which provide the best match to the query triplet of interest. The database contains 13C alpha, 13C beta, 13C', 1H alpha and 15N chemical shifts for 20 proteins for which a high resolution X-ray structure is available. The computer program TALOS was developed to search this database for strings of residues with chemical shift and residue type homology. The relative importance of the weighting factors attached to the secondary chemical shifts of the five types of resonances relative to that of sequence similarity was optimized empirically. TALOS yields the 10 triplets which have the closest similarity in secondary chemical shift and amino acid sequence to those of the query sequence. If the central residues in these 10 triplets exhibit similar phi and psi backbone angles, their averages can reliably be used as angular restraints for the protein whose structure is being studied. Tests carried out for proteins of known structure indicate that the root-mean-square difference (rmsd) between the output of TALOS and the X-ray derived backbone angles is about 15 degrees. Approximately 3% of the predictions made by TALOS are found to be in error. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Cornilescu G. . . 4982 4 2 F. Delaglio F. . . 4982 4 3 A. Bax A. . . 4982 4 stop_ save_ save_ref_4 _Citation.Sf_category citations _Citation.Sf_framecode ref_4 _Citation.Entry_ID 4982 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Hoffman R.E., and Davies D.B. (1988) Temperature dependence of NMR secondary references for D2O and (CD3)2SO solutions. Magn. Reson. in Chemistry, 26, 523-525 ; _Citation.Title . _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_5 _Citation.Sf_category citations _Citation.Sf_framecode ref_5 _Citation.Entry_ID 4982 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart DS, Bigam CG, Yao J, Abildgaard F, Dyson HJ, Oldfield E, Markley JL, Sykes BD. 1H, 13C and 15N chemical shift referencing in biomolecular NMR. J Biomol NMR. 1995 Sep;6(2):135-40. ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _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 2 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D.S. Wishart D. S. . 4982 6 2 C.G. Bigam C. G. . 4982 6 3 J. Yao J. . . 4982 6 4 F. Abildgaard F. . . 4982 6 5 H.J. Dyson H. J. . 4982 6 6 E. Oldfield E. . . 4982 6 7 J.L. Markley J. L. . 4982 6 8 B.D. Sykes B. D. . 4982 6 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_S100A1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_S100A1 _Assembly.Entry_ID 4982 _Assembly.ID 1 _Assembly.Name 'Apo-S100A1(aa) dimer' _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 'Reidue CYS are all disulfide bound with mercaptoethanol' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4982 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 'S100A1 subunit 1' 1 $S100A1_monomer . . . native . . 1 . . 4982 1 2 'S100A1 subunit 2' 1 $S100A1_monomer . . . native . . 1 . . 4982 1 3 MERCAPTOETHANOL 2 $BME . . . native . . . . . 4982 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 86 86 SG . 2 . 1 CYS 86 86 SG . . . . . . . . . . 4982 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . SWISS-PROT PO2639 . . . . . . 4982 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Apo-S100A1(aa) dimer' system 4982 1 S100A1 abbreviation 4982 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Ca-binding protein' 4982 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A1_monomer _Entity.Sf_category entity _Entity.Sf_framecode S100A1_monomer _Entity.Entry_ID 4982 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'bovine S100A1(aa)' _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 ; MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKELLQT ELSGFLDAQKDADAVDKVMK ELDEDGDGEVDFQEYVVLVA ALTVACNNFFWENS ; _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 94 _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 10594.9 _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 . . SWISS-PROT P02639 . 'Protein S100-A1 (S100 calcium-binding protein A1) (S-100 protein alpha subunit) (S-100 protein alpha chain)' . . . . . 100.00 94 98.94 100.00 2.72e-46 . . . . 4982 1 . . REF XP_001253745 . 'PREDICTED: S100 calcium binding protein A1-like isoform 2 [Bos taurus]' . . . . . 100.00 94 98.94 100.00 2.72e-46 . . . . 4982 1 . . REF XP_001253725 . 'PREDICTED: S100 calcium binding protein A1-like isoform 1 [Bos taurus]' . . . . . 100.00 94 98.94 100.00 2.72e-46 . . . . 4982 1 . . REF NP_001092512 . 'S100 calcium binding protein A1 [Bos taurus]' . . . . . 100.00 94 98.94 100.00 2.72e-46 . . . . 4982 1 . . GenBank AAI48020 . 'S100A1 protein [Bos taurus]' . . . . . 100.00 94 98.94 100.00 2.72e-46 . . . . 4982 1 . . GenBank AAI41992 . 'S100A1 protein [Bos taurus]' . . . . . 100.00 94 98.94 100.00 2.72e-46 . . . . 4982 1 . . PDB 2JPT . 'Structural Changes Induced In Apo-S100a1 Protein By The Disulphide Formation Between Its Cys85 Residue And B- Mercaptoethanol' . . . . . 98.94 93 100.00 100.00 6.02e-46 . . . . 4982 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'bovine S100A1(aa)' common 4982 1 'bovine S100A1(aa) oxidized' variant 4982 1 S100A1 abbreviation 4982 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 0 MET . 4982 1 2 1 GLY . 4982 1 3 2 SER . 4982 1 4 3 GLU . 4982 1 5 4 LEU . 4982 1 6 5 GLU . 4982 1 7 6 THR . 4982 1 8 7 ALA . 4982 1 9 8 MET . 4982 1 10 9 GLU . 4982 1 11 10 THR . 4982 1 12 11 LEU . 4982 1 13 12 ILE . 4982 1 14 13 ASN . 4982 1 15 14 VAL . 4982 1 16 15 PHE . 4982 1 17 16 HIS . 4982 1 18 17 ALA . 4982 1 19 18 HIS . 4982 1 20 19 SER . 4982 1 21 20 GLY . 4982 1 22 21 LYS . 4982 1 23 22 GLU . 4982 1 24 23 GLY . 4982 1 25 24 ASP . 4982 1 26 25 LYS . 4982 1 27 26 TYR . 4982 1 28 27 LYS . 4982 1 29 28 LEU . 4982 1 30 29 SER . 4982 1 31 30 LYS . 4982 1 32 31 LYS . 4982 1 33 32 GLU . 4982 1 34 33 LEU . 4982 1 35 34 LYS . 4982 1 36 35 GLU . 4982 1 37 36 LEU . 4982 1 38 37 LEU . 4982 1 39 38 GLN . 4982 1 40 39 THR . 4982 1 41 40 GLU . 4982 1 42 41 LEU . 4982 1 43 42 SER . 4982 1 44 43 GLY . 4982 1 45 44 PHE . 4982 1 46 45 LEU . 4982 1 47 46 ASP . 4982 1 48 47 ALA . 4982 1 49 48 GLN . 4982 1 50 49 LYS . 4982 1 51 50 ASP . 4982 1 52 51 ALA . 4982 1 53 52 ASP . 4982 1 54 53 ALA . 4982 1 55 54 VAL . 4982 1 56 55 ASP . 4982 1 57 56 LYS . 4982 1 58 57 VAL . 4982 1 59 58 MET . 4982 1 60 59 LYS . 4982 1 61 60 GLU . 4982 1 62 61 LEU . 4982 1 63 62 ASP . 4982 1 64 63 GLU . 4982 1 65 64 ASP . 4982 1 66 65 GLY . 4982 1 67 66 ASP . 4982 1 68 67 GLY . 4982 1 69 68 GLU . 4982 1 70 69 VAL . 4982 1 71 70 ASP . 4982 1 72 71 PHE . 4982 1 73 72 GLN . 4982 1 74 73 GLU . 4982 1 75 74 TYR . 4982 1 76 75 VAL . 4982 1 77 76 VAL . 4982 1 78 77 LEU . 4982 1 79 78 VAL . 4982 1 80 79 ALA . 4982 1 81 80 ALA . 4982 1 82 81 LEU . 4982 1 83 82 THR . 4982 1 84 83 VAL . 4982 1 85 84 ALA . 4982 1 86 85 CYS . 4982 1 87 86 ASN . 4982 1 88 87 ASN . 4982 1 89 88 PHE . 4982 1 90 89 PHE . 4982 1 91 90 TRP . 4982 1 92 91 GLU . 4982 1 93 92 ASN . 4982 1 94 93 SER . 4982 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4982 1 . GLY 2 2 4982 1 . SER 3 3 4982 1 . GLU 4 4 4982 1 . LEU 5 5 4982 1 . GLU 6 6 4982 1 . THR 7 7 4982 1 . ALA 8 8 4982 1 . MET 9 9 4982 1 . GLU 10 10 4982 1 . THR 11 11 4982 1 . LEU 12 12 4982 1 . ILE 13 13 4982 1 . ASN 14 14 4982 1 . VAL 15 15 4982 1 . PHE 16 16 4982 1 . HIS 17 17 4982 1 . ALA 18 18 4982 1 . HIS 19 19 4982 1 . SER 20 20 4982 1 . GLY 21 21 4982 1 . LYS 22 22 4982 1 . GLU 23 23 4982 1 . GLY 24 24 4982 1 . ASP 25 25 4982 1 . LYS 26 26 4982 1 . TYR 27 27 4982 1 . LYS 28 28 4982 1 . LEU 29 29 4982 1 . SER 30 30 4982 1 . LYS 31 31 4982 1 . LYS 32 32 4982 1 . GLU 33 33 4982 1 . LEU 34 34 4982 1 . LYS 35 35 4982 1 . GLU 36 36 4982 1 . LEU 37 37 4982 1 . LEU 38 38 4982 1 . GLN 39 39 4982 1 . THR 40 40 4982 1 . GLU 41 41 4982 1 . LEU 42 42 4982 1 . SER 43 43 4982 1 . GLY 44 44 4982 1 . PHE 45 45 4982 1 . LEU 46 46 4982 1 . ASP 47 47 4982 1 . ALA 48 48 4982 1 . GLN 49 49 4982 1 . LYS 50 50 4982 1 . ASP 51 51 4982 1 . ALA 52 52 4982 1 . ASP 53 53 4982 1 . ALA 54 54 4982 1 . VAL 55 55 4982 1 . ASP 56 56 4982 1 . LYS 57 57 4982 1 . VAL 58 58 4982 1 . MET 59 59 4982 1 . LYS 60 60 4982 1 . GLU 61 61 4982 1 . LEU 62 62 4982 1 . ASP 63 63 4982 1 . GLU 64 64 4982 1 . ASP 65 65 4982 1 . GLY 66 66 4982 1 . ASP 67 67 4982 1 . GLY 68 68 4982 1 . GLU 69 69 4982 1 . VAL 70 70 4982 1 . ASP 71 71 4982 1 . PHE 72 72 4982 1 . GLN 73 73 4982 1 . GLU 74 74 4982 1 . TYR 75 75 4982 1 . VAL 76 76 4982 1 . VAL 77 77 4982 1 . LEU 78 78 4982 1 . VAL 79 79 4982 1 . ALA 80 80 4982 1 . ALA 81 81 4982 1 . LEU 82 82 4982 1 . THR 83 83 4982 1 . VAL 84 84 4982 1 . ALA 85 85 4982 1 . CYS 86 86 4982 1 . ASN 87 87 4982 1 . ASN 88 88 4982 1 . PHE 89 89 4982 1 . PHE 90 90 4982 1 . TRP 91 91 4982 1 . GLU 92 92 4982 1 . ASN 93 93 4982 1 . SER 94 94 4982 1 stop_ save_ save_BME _Entity.Sf_category entity _Entity.Sf_framecode BME _Entity.Entry_ID 4982 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name BME _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 BME _Entity.Nonpolymer_comp_label $chem_comp_BME _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 . BME . 4982 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 4982 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $S100A1_monomer . 9913 organism . 'Bos taurus' Bovine . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 4982 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 4982 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $S100A1_monomer . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli K12 HMS174(DE3) . . . . . . . . . . . plasmid . . pAED4 . . . . . . 4982 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BME _Chem_comp.Entry_ID 4982 _Chem_comp.ID BME _Chem_comp.Provenance . _Chem_comp.Name BETA-MERCAPTOETHANOL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BME _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 SEO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BME _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H6 O S' _Chem_comp.Formula_weight 78.133 _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 1DIF _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 11:30:25 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 OCCS SMILES ACDLabs 10.04 4982 BME OCCS SMILES_CANONICAL CACTVS 3.341 4982 BME OCCS SMILES CACTVS 3.341 4982 BME C(CS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4982 BME C(CS)O SMILES 'OpenEye OEToolkits' 1.5.0 4982 BME InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 InChI InChI 1.03 4982 BME DGVVWUTYPXICAM-UHFFFAOYSA-N InChIKey InChI 1.03 4982 BME stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-sulfanylethanol 'SYSTEMATIC NAME' ACDLabs 10.04 4982 BME 2-sulfanylethanol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4982 BME 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 C1 . C1 . . C . . N 0 . . . . no no . . . . 15.380 . 16.489 . 22.967 . 0.474 0.000 1.059 1 . 4982 BME C2 . C2 . . C . . N 0 . . . . no no . . . . 15.341 . 15.038 . 23.446 . -0.621 0.000 -0.007 2 . 4982 BME O1 . O1 . . O . . N 0 . . . . no no . . . . 15.298 . 16.553 . 21.552 . -0.125 0.000 2.357 3 . 4982 BME S2 . S2 . . S . . N 0 . . . . no no . . . . 16.850 . 14.106 . 23.075 . 0.138 0.000 -1.654 4 . 4982 BME H11 . H11 . . H . . N 0 . . . . no no . . . . 16.291 . 16.993 . 23.295 . 1.092 0.890 0.945 5 . 4982 BME H12 . H12 . . H . . N 0 . . . . no no . . . . 14.525 . 17.044 . 23.355 . 1.092 -0.890 0.945 6 . 4982 BME H21 . H21 . . H . . N 0 . . . . no no . . . . 15.196 . 15.022 . 24.526 . -1.240 -0.890 0.106 7 . 4982 BME H22 . H22 . . H . . N 0 . . . . no no . . . . 14.487 . 14.508 . 23.016 . -1.240 0.890 0.106 8 . 4982 BME HO1 . HO1 . . H . . N 0 . . . . no no . . . . 14.835 . 17.373 . 21.345 . 0.598 0.000 2.999 9 . 4982 BME HS2 . HS2 . . H . . N 0 . . . . no no . . . . 16.825 . 13.204 . 23.372 . -0.965 0.000 -2.422 10 . 4982 BME stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 4982 BME 2 . SING C1 O1 no N 2 . 4982 BME 3 . SING C1 H11 no N 3 . 4982 BME 4 . SING C1 H12 no N 4 . 4982 BME 5 . SING C2 S2 no N 5 . 4982 BME 6 . SING C2 H21 no N 6 . 4982 BME 7 . SING C2 H22 no N 7 . 4982 BME 8 . SING O1 HO1 no N 8 . 4982 BME 9 . SING S2 HS2 no N 9 . 4982 BME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4982 _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 'bovine S100A1(aa)' '[U-98% 13C; U-98% 15N]' . . 1 $S100A1_monomer . . 1.2 1.0 1.5 mM . . . . 4982 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4982 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 0.2 n/a 4982 1 temperature 308 1.0 K 4982 1 'ionic strength' 0.09 0.005 M 4982 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4982 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'processing heteronuclear NMR spectra' 4982 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4982 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4982 _Software.ID 2 _Software.Name XEASY _Software.Version 3.11 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis 3D heteronuclear spectra' 4982 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4982 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 4982 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis 1H, 13C, and 15N chemical shifts' 4982 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref_3 4982 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4982 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 4982 _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 NMR_spectrometer Varian UnityPlus . 500 . . . 4982 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 4982 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 2 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 3 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 4 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 5 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 6 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 7 (HCA)CO(CA)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 8 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 9 HA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 10 HBHA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4982 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name (HCA)CO(CA)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4982 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HBHA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4982 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct . external cylindrical parallel . . temperature -0.010167 5 $ref_4 4982 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 external cylindrical parallel 6 $ref_5 . . . . 4982 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 external cylindrical parallel 6 $ref_5 . . . . 4982 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 4982 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 $sample_1 . 4982 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 54.1 0.05 . 1 . . . . . . . . 4982 1 2 . 1 1 1 1 MET HA H 1 4.70 0.02 . 1 . . . . . . . . 4982 1 3 . 1 1 1 1 MET HB2 H 1 2.98 0.02 . 1 . . . . . . . . 4982 1 4 . 1 1 1 1 MET HB3 H 1 2.98 0.02 . 1 . . . . . . . . 4982 1 5 . 1 1 1 1 MET CG C 13 27.3 0.05 . 1 . . . . . . . . 4982 1 6 . 1 1 2 2 GLY N N 15 111.1 0.05 . 1 . . . . . . . . 4982 1 7 . 1 1 2 2 GLY H H 1 8.63 0.02 . 1 . . . . . . . . 4982 1 8 . 1 1 2 2 GLY CA C 13 45.2 0.05 . 1 . . . . . . . . 4982 1 9 . 1 1 2 2 GLY HA2 H 1 4.07 0.02 . 1 . . . . . . . . 4982 1 10 . 1 1 2 2 GLY HA3 H 1 4.07 0.02 . 1 . . . . . . . . 4982 1 11 . 1 1 2 2 GLY C C 13 173.9 0.05 . 1 . . . . . . . . 4982 1 12 . 1 1 3 3 SER N N 15 116.9 0.05 . 1 . . . . . . . . 4982 1 13 . 1 1 3 3 SER H H 1 8.68 0.02 . 1 . . . . . . . . 4982 1 14 . 1 1 3 3 SER CA C 13 57.9 0.05 . 1 . . . . . . . . 4982 1 15 . 1 1 3 3 SER HA H 1 4.73 0.02 . 1 . . . . . . . . 4982 1 16 . 1 1 3 3 SER CB C 13 64.9 0.05 . 1 . . . . . . . . 4982 1 17 . 1 1 3 3 SER HB2 H 1 4.46 0.02 . 2 . . . . . . . . 4982 1 18 . 1 1 3 3 SER HB3 H 1 4.15 0.02 . 2 . . . . . . . . 4982 1 19 . 1 1 3 3 SER C C 13 175.6 0.05 . 1 . . . . . . . . 4982 1 20 . 1 1 4 4 GLU N N 15 124.5 0.05 . 1 . . . . . . . . 4982 1 21 . 1 1 4 4 GLU H H 1 9.27 0.02 . 1 . . . . . . . . 4982 1 22 . 1 1 4 4 GLU CA C 13 60.7 0.05 . 1 . . . . . . . . 4982 1 23 . 1 1 4 4 GLU HA H 1 4.14 0.02 . 1 . . . . . . . . 4982 1 24 . 1 1 4 4 GLU CB C 13 29.9 0.05 . 1 . . . . . . . . 4982 1 25 . 1 1 4 4 GLU HB2 H 1 2.07 0.02 . 1 . . . . . . . . 4982 1 26 . 1 1 4 4 GLU HB3 H 1 2.07 0.02 . 1 . . . . . . . . 4982 1 27 . 1 1 4 4 GLU CG C 13 37.3 0.05 . 1 . . . . . . . . 4982 1 28 . 1 1 4 4 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 4982 1 29 . 1 1 4 4 GLU HG3 H 1 2.38 0.02 . 1 . . . . . . . . 4982 1 30 . 1 1 4 4 GLU C C 13 178.9 0.05 . 1 . . . . . . . . 4982 1 31 . 1 1 5 5 LEU N N 15 119.6 0.05 . 1 . . . . . . . . 4982 1 32 . 1 1 5 5 LEU H H 1 8.98 0.02 . 1 . . . . . . . . 4982 1 33 . 1 1 5 5 LEU CA C 13 58.4 0.05 . 1 . . . . . . . . 4982 1 34 . 1 1 5 5 LEU HA H 1 4.04 0.02 . 1 . . . . . . . . 4982 1 35 . 1 1 5 5 LEU CB C 13 42.3 0.05 . 1 . . . . . . . . 4982 1 36 . 1 1 5 5 LEU HB2 H 1 1.61 0.02 . 1 . . . . . . . . 4982 1 37 . 1 1 5 5 LEU HB3 H 1 1.61 0.02 . 1 . . . . . . . . 4982 1 38 . 1 1 5 5 LEU CG C 13 24.4 0.05 . 1 . . . . . . . . 4982 1 39 . 1 1 5 5 LEU HG H 1 1.58 0.02 . 1 . . . . . . . . 4982 1 40 . 1 1 5 5 LEU CD1 C 13 23.9 0.05 . 1 . . . . . . . . 4982 1 41 . 1 1 5 5 LEU HD11 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 42 . 1 1 5 5 LEU HD12 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 43 . 1 1 5 5 LEU HD13 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 44 . 1 1 5 5 LEU HD21 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 45 . 1 1 5 5 LEU HD22 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 46 . 1 1 5 5 LEU HD23 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 47 . 1 1 5 5 LEU C C 13 178.3 0.05 . 1 . . . . . . . . 4982 1 48 . 1 1 6 6 GLU N N 15 118.5 0.05 . 1 . . . . . . . . 4982 1 49 . 1 1 6 6 GLU H H 1 8.03 0.02 . 1 . . . . . . . . 4982 1 50 . 1 1 6 6 GLU CA C 13 60.2 0.05 . 1 . . . . . . . . 4982 1 51 . 1 1 6 6 GLU HA H 1 3.78 0.02 . 1 . . . . . . . . 4982 1 52 . 1 1 6 6 GLU CB C 13 30.3 0.05 . 1 . . . . . . . . 4982 1 53 . 1 1 6 6 GLU CG C 13 37.3 0.05 . 1 . . . . . . . . 4982 1 54 . 1 1 6 6 GLU HG2 H 1 2.27 0.02 . 1 . . . . . . . . 4982 1 55 . 1 1 6 6 GLU HG3 H 1 2.27 0.02 . 1 . . . . . . . . 4982 1 56 . 1 1 6 6 GLU C C 13 178.4 0.05 . 1 . . . . . . . . 4982 1 57 . 1 1 7 7 THR N N 15 114.5 0.05 . 1 . . . . . . . . 4982 1 58 . 1 1 7 7 THR H H 1 8.20 0.02 . 1 . . . . . . . . 4982 1 59 . 1 1 7 7 THR CA C 13 66.6 0.05 . 1 . . . . . . . . 4982 1 60 . 1 1 7 7 THR HA H 1 4.00 0.02 . 1 . . . . . . . . 4982 1 61 . 1 1 7 7 THR CB C 13 69.0 0.05 . 1 . . . . . . . . 4982 1 62 . 1 1 7 7 THR HB H 1 4.35 0.02 . 1 . . . . . . . . 4982 1 63 . 1 1 7 7 THR HG21 H 1 1.26 0.02 . 1 . . . . . . . . 4982 1 64 . 1 1 7 7 THR HG22 H 1 1.26 0.02 . 1 . . . . . . . . 4982 1 65 . 1 1 7 7 THR HG23 H 1 1.26 0.02 . 1 . . . . . . . . 4982 1 66 . 1 1 7 7 THR CG2 C 13 21.4 0.05 . 1 . . . . . . . . 4982 1 67 . 1 1 7 7 THR C C 13 177.0 0.05 . 1 . . . . . . . . 4982 1 68 . 1 1 8 8 ALA N N 15 126.5 0.05 . 1 . . . . . . . . 4982 1 69 . 1 1 8 8 ALA H H 1 8.24 0.02 . 1 . . . . . . . . 4982 1 70 . 1 1 8 8 ALA CA C 13 56.2 0.05 . 1 . . . . . . . . 4982 1 71 . 1 1 8 8 ALA HA H 1 4.16 0.02 . 1 . . . . . . . . 4982 1 72 . 1 1 8 8 ALA HB1 H 1 1.59 0.02 . 1 . . . . . . . . 4982 1 73 . 1 1 8 8 ALA HB2 H 1 1.59 0.02 . 1 . . . . . . . . 4982 1 74 . 1 1 8 8 ALA HB3 H 1 1.59 0.02 . 1 . . . . . . . . 4982 1 75 . 1 1 8 8 ALA CB C 13 18.1 0.05 . 1 . . . . . . . . 4982 1 76 . 1 1 8 8 ALA C C 13 179.3 0.05 . 1 . . . . . . . . 4982 1 77 . 1 1 9 9 MET N N 15 116.9 0.05 . 1 . . . . . . . . 4982 1 78 . 1 1 9 9 MET H H 1 8.14 0.02 . 1 . . . . . . . . 4982 1 79 . 1 1 9 9 MET CA C 13 60.3 0.05 . 1 . . . . . . . . 4982 1 80 . 1 1 9 9 MET HA H 1 3.76 0.02 . 1 . . . . . . . . 4982 1 81 . 1 1 9 9 MET CB C 13 35.2 0.05 . 1 . . . . . . . . 4982 1 82 . 1 1 9 9 MET HB2 H 1 2.28 0.02 . 1 . . . . . . . . 4982 1 83 . 1 1 9 9 MET HB3 H 1 2.28 0.02 . 1 . . . . . . . . 4982 1 84 . 1 1 9 9 MET CG C 13 30.5 0.05 . 1 . . . . . . . . 4982 1 85 . 1 1 9 9 MET HG2 H 1 2.55 0.02 . 1 . . . . . . . . 4982 1 86 . 1 1 9 9 MET HG3 H 1 2.55 0.02 . 1 . . . . . . . . 4982 1 87 . 1 1 9 9 MET C C 13 178.0 0.05 . 1 . . . . . . . . 4982 1 88 . 1 1 10 10 GLU N N 15 117.1 0.05 . 1 . . . . . . . . 4982 1 89 . 1 1 10 10 GLU H H 1 8.53 0.02 . 1 . . . . . . . . 4982 1 90 . 1 1 10 10 GLU CA C 13 60.2 0.05 . 1 . . . . . . . . 4982 1 91 . 1 1 10 10 GLU HA H 1 3.90 0.02 . 1 . . . . . . . . 4982 1 92 . 1 1 10 10 GLU CB C 13 29.7 0.05 . 1 . . . . . . . . 4982 1 93 . 1 1 10 10 GLU HB2 H 1 2.05 0.02 . 1 . . . . . . . . 4982 1 94 . 1 1 10 10 GLU HB3 H 1 2.05 0.02 . 1 . . . . . . . . 4982 1 95 . 1 1 10 10 GLU CG C 13 37.4 0.05 . 1 . . . . . . . . 4982 1 96 . 1 1 10 10 GLU HG2 H 1 2.54 0.02 . 1 . . . . . . . . 4982 1 97 . 1 1 10 10 GLU HG3 H 1 2.54 0.02 . 1 . . . . . . . . 4982 1 98 . 1 1 10 10 GLU C C 13 179.1 0.05 . 1 . . . . . . . . 4982 1 99 . 1 1 11 11 THR N N 15 117.5 0.05 . 1 . . . . . . . . 4982 1 100 . 1 1 11 11 THR H H 1 8.53 0.02 . 1 . . . . . . . . 4982 1 101 . 1 1 11 11 THR CA C 13 67.6 0.05 . 1 . . . . . . . . 4982 1 102 . 1 1 11 11 THR HA H 1 4.09 0.02 . 1 . . . . . . . . 4982 1 103 . 1 1 11 11 THR HB H 1 4.47 0.02 . 1 . . . . . . . . 4982 1 104 . 1 1 11 11 THR HG21 H 1 1.22 0.02 . 1 . . . . . . . . 4982 1 105 . 1 1 11 11 THR HG22 H 1 1.22 0.02 . 1 . . . . . . . . 4982 1 106 . 1 1 11 11 THR HG23 H 1 1.22 0.02 . 1 . . . . . . . . 4982 1 107 . 1 1 11 11 THR CG2 C 13 22.4 0.05 . 1 . . . . . . . . 4982 1 108 . 1 1 11 11 THR C C 13 175.7 0.05 . 1 . . . . . . . . 4982 1 109 . 1 1 12 12 LEU N N 15 119.5 0.05 . 1 . . . . . . . . 4982 1 110 . 1 1 12 12 LEU H H 1 8.02 0.02 . 1 . . . . . . . . 4982 1 111 . 1 1 12 12 LEU CA C 13 59.5 0.05 . 1 . . . . . . . . 4982 1 112 . 1 1 12 12 LEU HA H 1 3.95 0.02 . 1 . . . . . . . . 4982 1 113 . 1 1 12 12 LEU CB C 13 42.1 0.05 . 1 . . . . . . . . 4982 1 114 . 1 1 12 12 LEU HB2 H 1 1.42 0.02 . 1 . . . . . . . . 4982 1 115 . 1 1 12 12 LEU HB3 H 1 1.42 0.02 . 1 . . . . . . . . 4982 1 116 . 1 1 12 12 LEU CG C 13 24.3 0.05 . 1 . . . . . . . . 4982 1 117 . 1 1 12 12 LEU CD1 C 13 23.7 0.05 . 1 . . . . . . . . 4982 1 118 . 1 1 12 12 LEU HD11 H 1 0.75 0.02 . 1 . . . . . . . . 4982 1 119 . 1 1 12 12 LEU HD12 H 1 0.75 0.02 . 1 . . . . . . . . 4982 1 120 . 1 1 12 12 LEU HD13 H 1 0.75 0.02 . 1 . . . . . . . . 4982 1 121 . 1 1 12 12 LEU HD21 H 1 0.75 0.02 . 1 . . . . . . . . 4982 1 122 . 1 1 12 12 LEU HD22 H 1 0.75 0.02 . 1 . . . . . . . . 4982 1 123 . 1 1 12 12 LEU HD23 H 1 0.75 0.02 . 1 . . . . . . . . 4982 1 124 . 1 1 12 12 LEU C C 13 181.0 0.05 . 1 . . . . . . . . 4982 1 125 . 1 1 13 13 ILE N N 15 120.0 0.05 . 1 . . . . . . . . 4982 1 126 . 1 1 13 13 ILE H H 1 7.76 0.02 . 1 . . . . . . . . 4982 1 127 . 1 1 13 13 ILE CA C 13 66.0 0.05 . 1 . . . . . . . . 4982 1 128 . 1 1 13 13 ILE HA H 1 3.90 0.02 . 1 . . . . . . . . 4982 1 129 . 1 1 13 13 ILE CB C 13 39.4 0.05 . 1 . . . . . . . . 4982 1 130 . 1 1 13 13 ILE HB H 1 1.98 0.02 . 1 . . . . . . . . 4982 1 131 . 1 1 13 13 ILE HG21 H 1 0.81 0.02 . 1 . . . . . . . . 4982 1 132 . 1 1 13 13 ILE HG22 H 1 0.81 0.02 . 1 . . . . . . . . 4982 1 133 . 1 1 13 13 ILE HG23 H 1 0.81 0.02 . 1 . . . . . . . . 4982 1 134 . 1 1 13 13 ILE CG2 C 13 17.5 0.05 . 1 . . . . . . . . 4982 1 135 . 1 1 13 13 ILE CG1 C 13 30.6 0.05 . 1 . . . . . . . . 4982 1 136 . 1 1 13 13 ILE HD11 H 1 0.74 0.02 . 1 . . . . . . . . 4982 1 137 . 1 1 13 13 ILE HD12 H 1 0.74 0.02 . 1 . . . . . . . . 4982 1 138 . 1 1 13 13 ILE HD13 H 1 0.74 0.02 . 1 . . . . . . . . 4982 1 139 . 1 1 13 13 ILE CD1 C 13 14.8 0.05 . 1 . . . . . . . . 4982 1 140 . 1 1 13 13 ILE C C 13 177.6 0.05 . 1 . . . . . . . . 4982 1 141 . 1 1 14 14 ASN N N 15 121.2 0.05 . 1 . . . . . . . . 4982 1 142 . 1 1 14 14 ASN H H 1 9.11 0.02 . 1 . . . . . . . . 4982 1 143 . 1 1 14 14 ASN CA C 13 56.5 0.05 . 1 . . . . . . . . 4982 1 144 . 1 1 14 14 ASN HA H 1 4.50 0.02 . 1 . . . . . . . . 4982 1 145 . 1 1 14 14 ASN CB C 13 38.3 0.05 . 1 . . . . . . . . 4982 1 146 . 1 1 14 14 ASN HB2 H 1 2.99 0.02 . 1 . . . . . . . . 4982 1 147 . 1 1 14 14 ASN HB3 H 1 2.99 0.02 . 1 . . . . . . . . 4982 1 148 . 1 1 14 14 ASN C C 13 178.9 0.05 . 1 . . . . . . . . 4982 1 149 . 1 1 15 15 VAL N N 15 120.8 0.05 . 1 . . . . . . . . 4982 1 150 . 1 1 15 15 VAL H H 1 8.94 0.02 . 1 . . . . . . . . 4982 1 151 . 1 1 15 15 VAL CA C 13 67.0 0.05 . 1 . . . . . . . . 4982 1 152 . 1 1 15 15 VAL HA H 1 3.86 0.02 . 1 . . . . . . . . 4982 1 153 . 1 1 15 15 VAL CB C 13 31.9 0.05 . 1 . . . . . . . . 4982 1 154 . 1 1 15 15 VAL HB H 1 2.14 0.02 . 1 . . . . . . . . 4982 1 155 . 1 1 15 15 VAL CG1 C 13 23.2 0.05 . 1 . . . . . . . . 4982 1 156 . 1 1 15 15 VAL CG2 C 13 22.2 0.05 . 1 . . . . . . . . 4982 1 157 . 1 1 15 15 VAL HG11 H 1 1.07 0.02 . 1 . . . . . . . . 4982 1 158 . 1 1 15 15 VAL HG12 H 1 1.07 0.02 . 1 . . . . . . . . 4982 1 159 . 1 1 15 15 VAL HG13 H 1 1.07 0.02 . 1 . . . . . . . . 4982 1 160 . 1 1 15 15 VAL HG21 H 1 1.07 0.02 . 1 . . . . . . . . 4982 1 161 . 1 1 15 15 VAL HG22 H 1 1.07 0.02 . 1 . . . . . . . . 4982 1 162 . 1 1 15 15 VAL HG23 H 1 1.07 0.02 . 1 . . . . . . . . 4982 1 163 . 1 1 15 15 VAL C C 13 177.9 0.05 . 1 . . . . . . . . 4982 1 164 . 1 1 16 16 PHE N N 15 117.7 0.05 . 1 . . . . . . . . 4982 1 165 . 1 1 16 16 PHE H H 1 6.97 0.02 . 1 . . . . . . . . 4982 1 166 . 1 1 16 16 PHE CA C 13 62.7 0.05 . 1 . . . . . . . . 4982 1 167 . 1 1 16 16 PHE HA H 1 3.44 0.02 . 1 . . . . . . . . 4982 1 168 . 1 1 16 16 PHE CB C 13 39.3 0.05 . 1 . . . . . . . . 4982 1 169 . 1 1 16 16 PHE HB2 H 1 2.92 0.02 . 2 . . . . . . . . 4982 1 170 . 1 1 16 16 PHE HB3 H 1 2.30 0.02 . 2 . . . . . . . . 4982 1 171 . 1 1 16 16 PHE C C 13 177.8 0.05 . 1 . . . . . . . . 4982 1 172 . 1 1 17 17 HIS N N 15 115.2 0.05 . 1 . . . . . . . . 4982 1 173 . 1 1 17 17 HIS H H 1 8.12 0.02 . 1 . . . . . . . . 4982 1 174 . 1 1 17 17 HIS CA C 13 59.4 0.05 . 1 . . . . . . . . 4982 1 175 . 1 1 17 17 HIS HA H 1 4.23 0.02 . 1 . . . . . . . . 4982 1 176 . 1 1 17 17 HIS CB C 13 28.2 0.05 . 1 . . . . . . . . 4982 1 177 . 1 1 17 17 HIS HB2 H 1 2.85 0.02 . 1 . . . . . . . . 4982 1 178 . 1 1 17 17 HIS HB3 H 1 2.85 0.02 . 1 . . . . . . . . 4982 1 179 . 1 1 17 17 HIS C C 13 176.6 0.05 . 1 . . . . . . . . 4982 1 180 . 1 1 18 18 ALA N N 15 122.2 0.05 . 1 . . . . . . . . 4982 1 181 . 1 1 18 18 ALA H H 1 8.34 0.02 . 1 . . . . . . . . 4982 1 182 . 1 1 18 18 ALA CA C 13 54.4 0.05 . 1 . . . . . . . . 4982 1 183 . 1 1 18 18 ALA HA H 1 4.16 0.02 . 1 . . . . . . . . 4982 1 184 . 1 1 18 18 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . 4982 1 185 . 1 1 18 18 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . 4982 1 186 . 1 1 18 18 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . 4982 1 187 . 1 1 18 18 ALA CB C 13 18.0 0.05 . 1 . . . . . . . . 4982 1 188 . 1 1 18 18 ALA C C 13 178.5 0.05 . 1 . . . . . . . . 4982 1 189 . 1 1 19 19 HIS N N 15 112.6 0.05 . 1 . . . . . . . . 4982 1 190 . 1 1 19 19 HIS H H 1 7.17 0.02 . 1 . . . . . . . . 4982 1 191 . 1 1 19 19 HIS CA C 13 57.4 0.05 . 1 . . . . . . . . 4982 1 192 . 1 1 19 19 HIS HA H 1 4.51 0.02 . 1 . . . . . . . . 4982 1 193 . 1 1 19 19 HIS CB C 13 30.7 0.05 . 1 . . . . . . . . 4982 1 194 . 1 1 19 19 HIS HB2 H 1 3.25 0.02 . 2 . . . . . . . . 4982 1 195 . 1 1 19 19 HIS HB3 H 1 2.56 0.02 . 2 . . . . . . . . 4982 1 196 . 1 1 19 19 HIS C C 13 174.4 0.05 . 1 . . . . . . . . 4982 1 197 . 1 1 20 20 SER N N 15 116.6 0.05 . 1 . . . . . . . . 4982 1 198 . 1 1 20 20 SER H H 1 7.95 0.02 . 1 . . . . . . . . 4982 1 199 . 1 1 20 20 SER CA C 13 59.2 0.05 . 1 . . . . . . . . 4982 1 200 . 1 1 20 20 SER HA H 1 4.11 0.02 . 1 . . . . . . . . 4982 1 201 . 1 1 20 20 SER CB C 13 63.8 0.05 . 1 . . . . . . . . 4982 1 202 . 1 1 20 20 SER HB2 H 1 3.39 0.02 . 2 . . . . . . . . 4982 1 203 . 1 1 20 20 SER HB3 H 1 2.64 0.02 . 2 . . . . . . . . 4982 1 204 . 1 1 20 20 SER C C 13 174.6 0.05 . 1 . . . . . . . . 4982 1 205 . 1 1 21 21 GLY N N 15 107.8 0.05 . 1 . . . . . . . . 4982 1 206 . 1 1 21 21 GLY H H 1 8.16 0.02 . 1 . . . . . . . . 4982 1 207 . 1 1 21 21 GLY CA C 13 45.1 0.05 . 1 . . . . . . . . 4982 1 208 . 1 1 21 21 GLY HA2 H 1 4.27 0.02 . 2 . . . . . . . . 4982 1 209 . 1 1 21 21 GLY HA3 H 1 3.88 0.02 . 2 . . . . . . . . 4982 1 210 . 1 1 21 21 GLY C C 13 173.7 0.05 . 1 . . . . . . . . 4982 1 211 . 1 1 22 22 LYS N N 15 121.2 0.05 . 1 . . . . . . . . 4982 1 212 . 1 1 22 22 LYS H H 1 8.05 0.02 . 1 . . . . . . . . 4982 1 213 . 1 1 22 22 LYS CA C 13 57.3 0.05 . 1 . . . . . . . . 4982 1 214 . 1 1 22 22 LYS HA H 1 4.24 0.02 . 1 . . . . . . . . 4982 1 215 . 1 1 22 22 LYS CB C 13 33.6 0.05 . 1 . . . . . . . . 4982 1 216 . 1 1 22 22 LYS HB2 H 1 1.51 0.02 . 1 . . . . . . . . 4982 1 217 . 1 1 22 22 LYS HB3 H 1 1.51 0.02 . 1 . . . . . . . . 4982 1 218 . 1 1 22 22 LYS CG C 13 24.9 0.05 . 1 . . . . . . . . 4982 1 219 . 1 1 22 22 LYS HG2 H 1 1.04 0.02 . 1 . . . . . . . . 4982 1 220 . 1 1 22 22 LYS HG3 H 1 1.04 0.02 . 1 . . . . . . . . 4982 1 221 . 1 1 22 22 LYS CD C 13 29.1 0.05 . 1 . . . . . . . . 4982 1 222 . 1 1 22 22 LYS HD2 H 1 1.76 0.02 . 1 . . . . . . . . 4982 1 223 . 1 1 22 22 LYS HD3 H 1 1.76 0.02 . 1 . . . . . . . . 4982 1 224 . 1 1 22 22 LYS CE C 13 42.3 0.05 . 1 . . . . . . . . 4982 1 225 . 1 1 22 22 LYS HE2 H 1 2.85 0.02 . 1 . . . . . . . . 4982 1 226 . 1 1 22 22 LYS HE3 H 1 2.85 0.02 . 1 . . . . . . . . 4982 1 227 . 1 1 22 22 LYS C C 13 176.3 0.05 . 1 . . . . . . . . 4982 1 228 . 1 1 23 23 GLU N N 15 122.6 0.05 . 1 . . . . . . . . 4982 1 229 . 1 1 23 23 GLU H H 1 8.29 0.02 . 1 . . . . . . . . 4982 1 230 . 1 1 23 23 GLU CA C 13 56.0 0.05 . 1 . . . . . . . . 4982 1 231 . 1 1 23 23 GLU HA H 1 4.45 0.02 . 1 . . . . . . . . 4982 1 232 . 1 1 23 23 GLU CB C 13 31.3 0.05 . 1 . . . . . . . . 4982 1 233 . 1 1 23 23 GLU HB2 H 1 1.39 0.02 . 1 . . . . . . . . 4982 1 234 . 1 1 23 23 GLU HB3 H 1 1.39 0.02 . 1 . . . . . . . . 4982 1 235 . 1 1 23 23 GLU CG C 13 35.9 0.05 . 1 . . . . . . . . 4982 1 236 . 1 1 23 23 GLU HG2 H 1 2.19 0.02 . 1 . . . . . . . . 4982 1 237 . 1 1 23 23 GLU HG3 H 1 2.19 0.02 . 1 . . . . . . . . 4982 1 238 . 1 1 23 23 GLU C C 13 176.1 0.05 . 1 . . . . . . . . 4982 1 239 . 1 1 24 24 GLY N N 15 112.1 0.05 . 1 . . . . . . . . 4982 1 240 . 1 1 24 24 GLY H H 1 8.49 0.02 . 1 . . . . . . . . 4982 1 241 . 1 1 24 24 GLY CA C 13 46.4 0.05 . 1 . . . . . . . . 4982 1 242 . 1 1 24 24 GLY HA2 H 1 3.98 0.02 . 2 . . . . . . . . 4982 1 243 . 1 1 24 24 GLY HA3 H 1 3.75 0.02 . 2 . . . . . . . . 4982 1 244 . 1 1 24 24 GLY C C 13 174.1 0.05 . 1 . . . . . . . . 4982 1 245 . 1 1 25 25 ASP N N 15 123.3 0.05 . 1 . . . . . . . . 4982 1 246 . 1 1 25 25 ASP H H 1 8.51 0.02 . 1 . . . . . . . . 4982 1 247 . 1 1 25 25 ASP CA C 13 54.5 0.05 . 1 . . . . . . . . 4982 1 248 . 1 1 25 25 ASP HA H 1 4.55 0.02 . 1 . . . . . . . . 4982 1 249 . 1 1 25 25 ASP CB C 13 41.5 0.05 . 1 . . . . . . . . 4982 1 250 . 1 1 25 25 ASP HB2 H 1 3.11 0.02 . 1 . . . . . . . . 4982 1 251 . 1 1 25 25 ASP HB3 H 1 3.11 0.02 . 1 . . . . . . . . 4982 1 252 . 1 1 25 25 ASP C C 13 176.2 0.05 . 1 . . . . . . . . 4982 1 253 . 1 1 26 26 LYS N N 15 120.4 0.05 . 1 . . . . . . . . 4982 1 254 . 1 1 26 26 LYS H H 1 7.93 0.02 . 1 . . . . . . . . 4982 1 255 . 1 1 26 26 LYS CA C 13 56.2 0.05 . 1 . . . . . . . . 4982 1 256 . 1 1 26 26 LYS HA H 1 4.56 0.02 . 1 . . . . . . . . 4982 1 257 . 1 1 26 26 LYS CB C 13 34.2 0.05 . 1 . . . . . . . . 4982 1 258 . 1 1 26 26 LYS HB2 H 1 1.74 0.02 . 1 . . . . . . . . 4982 1 259 . 1 1 26 26 LYS HB3 H 1 1.74 0.02 . 1 . . . . . . . . 4982 1 260 . 1 1 26 26 LYS HG2 H 1 1.34 0.02 . 1 . . . . . . . . 4982 1 261 . 1 1 26 26 LYS HG3 H 1 1.34 0.02 . 1 . . . . . . . . 4982 1 262 . 1 1 26 26 LYS HE2 H 1 3.01 0.02 . 1 . . . . . . . . 4982 1 263 . 1 1 26 26 LYS HE3 H 1 3.01 0.02 . 1 . . . . . . . . 4982 1 264 . 1 1 26 26 LYS C C 13 176.1 0.05 . 1 . . . . . . . . 4982 1 265 . 1 1 27 27 TYR N N 15 120.0 0.05 . 1 . . . . . . . . 4982 1 266 . 1 1 27 27 TYR H H 1 8.64 0.02 . 1 . . . . . . . . 4982 1 267 . 1 1 27 27 TYR CA C 13 58.5 0.05 . 1 . . . . . . . . 4982 1 268 . 1 1 27 27 TYR HA H 1 4.51 0.02 . 1 . . . . . . . . 4982 1 269 . 1 1 27 27 TYR CB C 13 38.9 0.05 . 1 . . . . . . . . 4982 1 270 . 1 1 27 27 TYR HB2 H 1 3.15 0.02 . 1 . . . . . . . . 4982 1 271 . 1 1 27 27 TYR HB3 H 1 3.15 0.02 . 1 . . . . . . . . 4982 1 272 . 1 1 27 27 TYR C C 13 175.7 0.05 . 1 . . . . . . . . 4982 1 273 . 1 1 28 28 LYS N N 15 119.0 0.05 . 1 . . . . . . . . 4982 1 274 . 1 1 28 28 LYS H H 1 8.20 0.02 . 1 . . . . . . . . 4982 1 275 . 1 1 28 28 LYS CA C 13 54.7 0.05 . 1 . . . . . . . . 4982 1 276 . 1 1 28 28 LYS HA H 1 5.29 0.02 . 1 . . . . . . . . 4982 1 277 . 1 1 28 28 LYS CB C 13 37.2 0.05 . 1 . . . . . . . . 4982 1 278 . 1 1 28 28 LYS HB2 H 1 1.48 0.02 . 1 . . . . . . . . 4982 1 279 . 1 1 28 28 LYS HB3 H 1 1.48 0.02 . 1 . . . . . . . . 4982 1 280 . 1 1 28 28 LYS CG C 13 24.5 0.05 . 1 . . . . . . . . 4982 1 281 . 1 1 28 28 LYS HG2 H 1 1.65 0.02 . 1 . . . . . . . . 4982 1 282 . 1 1 28 28 LYS HG3 H 1 1.65 0.02 . 1 . . . . . . . . 4982 1 283 . 1 1 28 28 LYS CD C 13 29.1 0.05 . 1 . . . . . . . . 4982 1 284 . 1 1 28 28 LYS CE C 13 42.2 0.05 . 1 . . . . . . . . 4982 1 285 . 1 1 28 28 LYS HE2 H 1 2.96 0.02 . 1 . . . . . . . . 4982 1 286 . 1 1 28 28 LYS HE3 H 1 2.96 0.02 . 1 . . . . . . . . 4982 1 287 . 1 1 28 28 LYS C C 13 174.4 0.05 . 1 . . . . . . . . 4982 1 288 . 1 1 29 29 LEU N N 15 121.9 0.05 . 1 . . . . . . . . 4982 1 289 . 1 1 29 29 LEU H H 1 8.77 0.02 . 1 . . . . . . . . 4982 1 290 . 1 1 29 29 LEU CA C 13 53.4 0.05 . 1 . . . . . . . . 4982 1 291 . 1 1 29 29 LEU HA H 1 4.70 0.02 . 1 . . . . . . . . 4982 1 292 . 1 1 29 29 LEU CB C 13 46.1 0.05 . 1 . . . . . . . . 4982 1 293 . 1 1 29 29 LEU HB2 H 1 1.00 0.02 . 1 . . . . . . . . 4982 1 294 . 1 1 29 29 LEU HB3 H 1 1.00 0.02 . 1 . . . . . . . . 4982 1 295 . 1 1 29 29 LEU CG C 13 26.1 0.05 . 1 . . . . . . . . 4982 1 296 . 1 1 29 29 LEU HG H 1 1.61 0.02 . 1 . . . . . . . . 4982 1 297 . 1 1 29 29 LEU CD1 C 13 25.8 0.05 . 1 . . . . . . . . 4982 1 298 . 1 1 29 29 LEU HD11 H 1 0.54 0.02 . 1 . . . . . . . . 4982 1 299 . 1 1 29 29 LEU HD12 H 1 0.54 0.02 . 1 . . . . . . . . 4982 1 300 . 1 1 29 29 LEU HD13 H 1 0.54 0.02 . 1 . . . . . . . . 4982 1 301 . 1 1 29 29 LEU HD21 H 1 0.54 0.02 . 1 . . . . . . . . 4982 1 302 . 1 1 29 29 LEU HD22 H 1 0.54 0.02 . 1 . . . . . . . . 4982 1 303 . 1 1 29 29 LEU HD23 H 1 0.54 0.02 . 1 . . . . . . . . 4982 1 304 . 1 1 29 29 LEU C C 13 175.7 0.05 . 1 . . . . . . . . 4982 1 305 . 1 1 30 30 SER N N 15 120.3 0.05 . 1 . . . . . . . . 4982 1 306 . 1 1 30 30 SER H H 1 8.87 0.02 . 1 . . . . . . . . 4982 1 307 . 1 1 30 30 SER CA C 13 58.2 0.05 . 1 . . . . . . . . 4982 1 308 . 1 1 30 30 SER HA H 1 4.93 0.02 . 1 . . . . . . . . 4982 1 309 . 1 1 30 30 SER CB C 13 64.7 0.05 . 1 . . . . . . . . 4982 1 310 . 1 1 30 30 SER HB2 H 1 4.46 0.02 . 2 . . . . . . . . 4982 1 311 . 1 1 30 30 SER HB3 H 1 4.06 0.02 . 2 . . . . . . . . 4982 1 312 . 1 1 30 30 SER C C 13 175.7 0.05 . 1 . . . . . . . . 4982 1 313 . 1 1 31 31 LYS N N 15 124.8 0.05 . 1 . . . . . . . . 4982 1 314 . 1 1 31 31 LYS H H 1 8.90 0.02 . 1 . . . . . . . . 4982 1 315 . 1 1 31 31 LYS CA C 13 61.8 0.05 . 1 . . . . . . . . 4982 1 316 . 1 1 31 31 LYS HA H 1 3.83 0.02 . 1 . . . . . . . . 4982 1 317 . 1 1 31 31 LYS CB C 13 32.1 0.05 . 1 . . . . . . . . 4982 1 318 . 1 1 31 31 LYS HB2 H 1 2.08 0.02 . 1 . . . . . . . . 4982 1 319 . 1 1 31 31 LYS HB3 H 1 2.08 0.02 . 1 . . . . . . . . 4982 1 320 . 1 1 31 31 LYS HG2 H 1 1.36 0.02 . 1 . . . . . . . . 4982 1 321 . 1 1 31 31 LYS HG3 H 1 1.36 0.02 . 1 . . . . . . . . 4982 1 322 . 1 1 31 31 LYS CD C 13 29.6 0.05 . 1 . . . . . . . . 4982 1 323 . 1 1 31 31 LYS HD2 H 1 1.93 0.02 . 1 . . . . . . . . 4982 1 324 . 1 1 31 31 LYS HD3 H 1 1.93 0.02 . 1 . . . . . . . . 4982 1 325 . 1 1 31 31 LYS CE C 13 42.6 0.05 . 1 . . . . . . . . 4982 1 326 . 1 1 31 31 LYS HE2 H 1 2.80 0.02 . 1 . . . . . . . . 4982 1 327 . 1 1 31 31 LYS HE3 H 1 2.80 0.02 . 1 . . . . . . . . 4982 1 328 . 1 1 31 31 LYS C C 13 178.6 0.05 . 1 . . . . . . . . 4982 1 329 . 1 1 32 32 LYS N N 15 119.6 0.05 . 1 . . . . . . . . 4982 1 330 . 1 1 32 32 LYS H H 1 8.73 0.02 . 1 . . . . . . . . 4982 1 331 . 1 1 32 32 LYS CA C 13 59.7 0.05 . 1 . . . . . . . . 4982 1 332 . 1 1 32 32 LYS HA H 1 4.14 0.02 . 1 . . . . . . . . 4982 1 333 . 1 1 32 32 LYS CB C 13 32.4 0.05 . 1 . . . . . . . . 4982 1 334 . 1 1 32 32 LYS HB2 H 1 1.90 0.02 . 2 . . . . . . . . 4982 1 335 . 1 1 32 32 LYS HB3 H 1 1.70 0.02 . 2 . . . . . . . . 4982 1 336 . 1 1 32 32 LYS CG C 13 24.5 0.05 . 1 . . . . . . . . 4982 1 337 . 1 1 32 32 LYS HG2 H 1 1.46 0.02 . 1 . . . . . . . . 4982 1 338 . 1 1 32 32 LYS HG3 H 1 1.46 0.02 . 1 . . . . . . . . 4982 1 339 . 1 1 32 32 LYS CD C 13 29.5 0.05 . 1 . . . . . . . . 4982 1 340 . 1 1 32 32 LYS CE C 13 42.1 0.05 . 1 . . . . . . . . 4982 1 341 . 1 1 32 32 LYS HE2 H 1 2.99 0.02 . 1 . . . . . . . . 4982 1 342 . 1 1 32 32 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . 4982 1 343 . 1 1 32 32 LYS C C 13 179.0 0.05 . 1 . . . . . . . . 4982 1 344 . 1 1 33 33 GLU N N 15 120.4 0.05 . 1 . . . . . . . . 4982 1 345 . 1 1 33 33 GLU H H 1 7.72 0.02 . 1 . . . . . . . . 4982 1 346 . 1 1 33 33 GLU CA C 13 58.9 0.05 . 1 . . . . . . . . 4982 1 347 . 1 1 33 33 GLU HA H 1 4.09 0.02 . 1 . . . . . . . . 4982 1 348 . 1 1 33 33 GLU CB C 13 30.2 0.05 . 1 . . . . . . . . 4982 1 349 . 1 1 33 33 GLU CG C 13 37.2 0.05 . 1 . . . . . . . . 4982 1 350 . 1 1 33 33 GLU HG2 H 1 2.31 0.02 . 1 . . . . . . . . 4982 1 351 . 1 1 33 33 GLU HG3 H 1 2.31 0.02 . 1 . . . . . . . . 4982 1 352 . 1 1 33 33 GLU C C 13 179.6 0.05 . 1 . . . . . . . . 4982 1 353 . 1 1 34 34 LEU N N 15 121.8 0.05 . 1 . . . . . . . . 4982 1 354 . 1 1 34 34 LEU H H 1 8.62 0.02 . 1 . . . . . . . . 4982 1 355 . 1 1 34 34 LEU CA C 13 57.7 0.05 . 1 . . . . . . . . 4982 1 356 . 1 1 34 34 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 4982 1 357 . 1 1 34 34 LEU CB C 13 40.7 0.05 . 1 . . . . . . . . 4982 1 358 . 1 1 34 34 LEU HB2 H 1 2.16 0.02 . 2 . . . . . . . . 4982 1 359 . 1 1 34 34 LEU HB3 H 1 1.39 0.02 . 2 . . . . . . . . 4982 1 360 . 1 1 34 34 LEU CG C 13 27.5 0.05 . 1 . . . . . . . . 4982 1 361 . 1 1 34 34 LEU HG H 1 1.66 0.02 . 1 . . . . . . . . 4982 1 362 . 1 1 34 34 LEU CD1 C 13 23.5 0.05 . 1 . . . . . . . . 4982 1 363 . 1 1 34 34 LEU CD2 C 13 22.9 0.05 . 1 . . . . . . . . 4982 1 364 . 1 1 34 34 LEU HD11 H 1 1.09 0.02 . 1 . . . . . . . . 4982 1 365 . 1 1 34 34 LEU HD12 H 1 1.09 0.02 . 1 . . . . . . . . 4982 1 366 . 1 1 34 34 LEU HD13 H 1 1.09 0.02 . 1 . . . . . . . . 4982 1 367 . 1 1 34 34 LEU HD21 H 1 1.09 0.02 . 1 . . . . . . . . 4982 1 368 . 1 1 34 34 LEU HD22 H 1 1.09 0.02 . 1 . . . . . . . . 4982 1 369 . 1 1 34 34 LEU HD23 H 1 1.09 0.02 . 1 . . . . . . . . 4982 1 370 . 1 1 34 34 LEU C C 13 177.3 0.05 . 1 . . . . . . . . 4982 1 371 . 1 1 35 35 LYS N N 15 120.6 0.05 . 1 . . . . . . . . 4982 1 372 . 1 1 35 35 LYS H H 1 8.68 0.02 . 1 . . . . . . . . 4982 1 373 . 1 1 35 35 LYS CA C 13 60.8 0.05 . 1 . . . . . . . . 4982 1 374 . 1 1 35 35 LYS HA H 1 3.64 0.02 . 1 . . . . . . . . 4982 1 375 . 1 1 35 35 LYS CB C 13 32.2 0.05 . 1 . . . . . . . . 4982 1 376 . 1 1 35 35 LYS HB2 H 1 1.84 0.02 . 2 . . . . . . . . 4982 1 377 . 1 1 35 35 LYS HB3 H 1 1.65 0.02 . 2 . . . . . . . . 4982 1 378 . 1 1 35 35 LYS CG C 13 25.2 0.05 . 1 . . . . . . . . 4982 1 379 . 1 1 35 35 LYS HG2 H 1 1.33 0.02 . 1 . . . . . . . . 4982 1 380 . 1 1 35 35 LYS HG3 H 1 1.33 0.02 . 1 . . . . . . . . 4982 1 381 . 1 1 35 35 LYS CD C 13 29.5 0.05 . 1 . . . . . . . . 4982 1 382 . 1 1 35 35 LYS HD2 H 1 2.08 0.02 . 1 . . . . . . . . 4982 1 383 . 1 1 35 35 LYS HD3 H 1 2.08 0.02 . 1 . . . . . . . . 4982 1 384 . 1 1 35 35 LYS CE C 13 42.0 0.05 . 1 . . . . . . . . 4982 1 385 . 1 1 35 35 LYS HE2 H 1 2.89 0.02 . 1 . . . . . . . . 4982 1 386 . 1 1 35 35 LYS HE3 H 1 2.89 0.02 . 1 . . . . . . . . 4982 1 387 . 1 1 35 35 LYS C C 13 177.8 0.05 . 1 . . . . . . . . 4982 1 388 . 1 1 36 36 GLU N N 15 117.5 0.05 . 1 . . . . . . . . 4982 1 389 . 1 1 36 36 GLU H H 1 7.71 0.02 . 1 . . . . . . . . 4982 1 390 . 1 1 36 36 GLU CA C 13 59.6 0.05 . 1 . . . . . . . . 4982 1 391 . 1 1 36 36 GLU HA H 1 4.04 0.02 . 1 . . . . . . . . 4982 1 392 . 1 1 36 36 GLU CB C 13 29.7 0.05 . 1 . . . . . . . . 4982 1 393 . 1 1 36 36 GLU HB2 H 1 2.26 0.02 . 1 . . . . . . . . 4982 1 394 . 1 1 36 36 GLU HB3 H 1 2.26 0.02 . 1 . . . . . . . . 4982 1 395 . 1 1 36 36 GLU CG C 13 36.4 0.05 . 1 . . . . . . . . 4982 1 396 . 1 1 36 36 GLU HG2 H 1 2.44 0.02 . 1 . . . . . . . . 4982 1 397 . 1 1 36 36 GLU HG3 H 1 2.44 0.02 . 1 . . . . . . . . 4982 1 398 . 1 1 36 36 GLU C C 13 179.0 0.05 . 1 . . . . . . . . 4982 1 399 . 1 1 37 37 LEU N N 15 122.7 0.05 . 1 . . . . . . . . 4982 1 400 . 1 1 37 37 LEU H H 1 8.20 0.02 . 1 . . . . . . . . 4982 1 401 . 1 1 37 37 LEU CA C 13 58.3 0.05 . 1 . . . . . . . . 4982 1 402 . 1 1 37 37 LEU HA H 1 4.23 0.02 . 1 . . . . . . . . 4982 1 403 . 1 1 37 37 LEU CB C 13 42.1 0.05 . 1 . . . . . . . . 4982 1 404 . 1 1 37 37 LEU HB2 H 1 1.95 0.02 . 1 . . . . . . . . 4982 1 405 . 1 1 37 37 LEU HB3 H 1 1.95 0.02 . 1 . . . . . . . . 4982 1 406 . 1 1 37 37 LEU CG C 13 26.9 0.05 . 1 . . . . . . . . 4982 1 407 . 1 1 37 37 LEU HG H 1 1.37 0.02 . 1 . . . . . . . . 4982 1 408 . 1 1 37 37 LEU CD1 C 13 24.6 0.05 . 1 . . . . . . . . 4982 1 409 . 1 1 37 37 LEU HD11 H 1 0.49 0.02 . 1 . . . . . . . . 4982 1 410 . 1 1 37 37 LEU HD12 H 1 0.49 0.02 . 1 . . . . . . . . 4982 1 411 . 1 1 37 37 LEU HD13 H 1 0.49 0.02 . 1 . . . . . . . . 4982 1 412 . 1 1 37 37 LEU HD21 H 1 0.49 0.02 . 1 . . . . . . . . 4982 1 413 . 1 1 37 37 LEU HD22 H 1 0.49 0.02 . 1 . . . . . . . . 4982 1 414 . 1 1 37 37 LEU HD23 H 1 0.49 0.02 . 1 . . . . . . . . 4982 1 415 . 1 1 37 37 LEU C C 13 178.7 0.05 . 1 . . . . . . . . 4982 1 416 . 1 1 38 38 LEU N N 15 119.0 0.05 . 1 . . . . . . . . 4982 1 417 . 1 1 38 38 LEU H H 1 8.56 0.02 . 1 . . . . . . . . 4982 1 418 . 1 1 38 38 LEU CA C 13 58.7 0.05 . 1 . . . . . . . . 4982 1 419 . 1 1 38 38 LEU HA H 1 3.76 0.02 . 1 . . . . . . . . 4982 1 420 . 1 1 38 38 LEU CB C 13 41.5 0.05 . 1 . . . . . . . . 4982 1 421 . 1 1 38 38 LEU HB2 H 1 1.93 0.02 . 1 . . . . . . . . 4982 1 422 . 1 1 38 38 LEU HB3 H 1 1.93 0.02 . 1 . . . . . . . . 4982 1 423 . 1 1 38 38 LEU CG C 13 26.3 0.05 . 1 . . . . . . . . 4982 1 424 . 1 1 38 38 LEU HG H 1 1.13 0.02 . 1 . . . . . . . . 4982 1 425 . 1 1 38 38 LEU CD1 C 13 21.6 0.05 . 1 . . . . . . . . 4982 1 426 . 1 1 38 38 LEU CD2 C 13 21.2 0.05 . 1 . . . . . . . . 4982 1 427 . 1 1 38 38 LEU HD11 H 1 0.64 0.02 . 1 . . . . . . . . 4982 1 428 . 1 1 38 38 LEU HD12 H 1 0.64 0.02 . 1 . . . . . . . . 4982 1 429 . 1 1 38 38 LEU HD13 H 1 0.64 0.02 . 1 . . . . . . . . 4982 1 430 . 1 1 38 38 LEU HD21 H 1 0.64 0.02 . 1 . . . . . . . . 4982 1 431 . 1 1 38 38 LEU HD22 H 1 0.64 0.02 . 1 . . . . . . . . 4982 1 432 . 1 1 38 38 LEU HD23 H 1 0.64 0.02 . 1 . . . . . . . . 4982 1 433 . 1 1 38 38 LEU C C 13 178.5 0.05 . 1 . . . . . . . . 4982 1 434 . 1 1 39 39 GLN N N 15 115.5 0.05 . 1 . . . . . . . . 4982 1 435 . 1 1 39 39 GLN H H 1 8.36 0.02 . 1 . . . . . . . . 4982 1 436 . 1 1 39 39 GLN CA C 13 59.1 0.05 . 1 . . . . . . . . 4982 1 437 . 1 1 39 39 GLN HA H 1 3.81 0.02 . 1 . . . . . . . . 4982 1 438 . 1 1 39 39 GLN CB C 13 28.3 0.05 . 1 . . . . . . . . 4982 1 439 . 1 1 39 39 GLN HB2 H 1 2.23 0.02 . 1 . . . . . . . . 4982 1 440 . 1 1 39 39 GLN HB3 H 1 2.23 0.02 . 1 . . . . . . . . 4982 1 441 . 1 1 39 39 GLN CG C 13 34.9 0.05 . 1 . . . . . . . . 4982 1 442 . 1 1 39 39 GLN HG2 H 1 2.51 0.02 . 1 . . . . . . . . 4982 1 443 . 1 1 39 39 GLN HG3 H 1 2.51 0.02 . 1 . . . . . . . . 4982 1 444 . 1 1 39 39 GLN C C 13 177.8 0.05 . 1 . . . . . . . . 4982 1 445 . 1 1 40 40 THR N N 15 112.2 0.05 . 1 . . . . . . . . 4982 1 446 . 1 1 40 40 THR H H 1 7.92 0.02 . 1 . . . . . . . . 4982 1 447 . 1 1 40 40 THR CA C 13 65.5 0.05 . 1 . . . . . . . . 4982 1 448 . 1 1 40 40 THR HA H 1 4.30 0.02 . 1 . . . . . . . . 4982 1 449 . 1 1 40 40 THR CB C 13 69.4 0.05 . 1 . . . . . . . . 4982 1 450 . 1 1 40 40 THR HB H 1 4.24 0.02 . 1 . . . . . . . . 4982 1 451 . 1 1 40 40 THR HG21 H 1 1.35 0.02 . 1 . . . . . . . . 4982 1 452 . 1 1 40 40 THR HG22 H 1 1.35 0.02 . 1 . . . . . . . . 4982 1 453 . 1 1 40 40 THR HG23 H 1 1.35 0.02 . 1 . . . . . . . . 4982 1 454 . 1 1 40 40 THR CG2 C 13 21.4 0.05 . 1 . . . . . . . . 4982 1 455 . 1 1 40 40 THR C C 13 177.1 0.05 . 1 . . . . . . . . 4982 1 456 . 1 1 41 41 GLU N N 15 119.6 0.05 . 1 . . . . . . . . 4982 1 457 . 1 1 41 41 GLU H H 1 8.69 0.02 . 1 . . . . . . . . 4982 1 458 . 1 1 41 41 GLU CA C 13 58.7 0.05 . 1 . . . . . . . . 4982 1 459 . 1 1 41 41 GLU HA H 1 4.37 0.02 . 1 . . . . . . . . 4982 1 460 . 1 1 41 41 GLU CB C 13 31.2 0.05 . 1 . . . . . . . . 4982 1 461 . 1 1 41 41 GLU HB2 H 1 2.27 0.02 . 1 . . . . . . . . 4982 1 462 . 1 1 41 41 GLU HB3 H 1 2.27 0.02 . 1 . . . . . . . . 4982 1 463 . 1 1 41 41 GLU CG C 13 36.7 0.05 . 1 . . . . . . . . 4982 1 464 . 1 1 41 41 GLU HG2 H 1 2.54 0.02 . 1 . . . . . . . . 4982 1 465 . 1 1 41 41 GLU HG3 H 1 2.54 0.02 . 1 . . . . . . . . 4982 1 466 . 1 1 41 41 GLU C C 13 178.2 0.05 . 1 . . . . . . . . 4982 1 467 . 1 1 42 42 LEU N N 15 118.3 0.05 . 1 . . . . . . . . 4982 1 468 . 1 1 42 42 LEU H H 1 8.27 0.02 . 1 . . . . . . . . 4982 1 469 . 1 1 42 42 LEU CA C 13 53.1 0.05 . 1 . . . . . . . . 4982 1 470 . 1 1 42 42 LEU HA H 1 5.12 0.02 . 1 . . . . . . . . 4982 1 471 . 1 1 42 42 LEU CB C 13 42.1 0.05 . 1 . . . . . . . . 4982 1 472 . 1 1 42 42 LEU HB2 H 1 1.98 0.02 . 1 . . . . . . . . 4982 1 473 . 1 1 42 42 LEU HB3 H 1 1.98 0.02 . 1 . . . . . . . . 4982 1 474 . 1 1 42 42 LEU CG C 13 26.7 0.05 . 1 . . . . . . . . 4982 1 475 . 1 1 42 42 LEU HG H 1 1.62 0.02 . 1 . . . . . . . . 4982 1 476 . 1 1 42 42 LEU CD1 C 13 23.9 0.05 . 1 . . . . . . . . 4982 1 477 . 1 1 42 42 LEU CD2 C 13 23.4 0.05 . 1 . . . . . . . . 4982 1 478 . 1 1 42 42 LEU HD11 H 1 0.86 0.02 . 1 . . . . . . . . 4982 1 479 . 1 1 42 42 LEU HD12 H 1 0.86 0.02 . 1 . . . . . . . . 4982 1 480 . 1 1 42 42 LEU HD13 H 1 0.86 0.02 . 1 . . . . . . . . 4982 1 481 . 1 1 42 42 LEU HD21 H 1 0.86 0.02 . 1 . . . . . . . . 4982 1 482 . 1 1 42 42 LEU HD22 H 1 0.86 0.02 . 1 . . . . . . . . 4982 1 483 . 1 1 42 42 LEU HD23 H 1 0.86 0.02 . 1 . . . . . . . . 4982 1 484 . 1 1 42 42 LEU C C 13 177.0 0.05 . 1 . . . . . . . . 4982 1 485 . 1 1 43 43 SER N N 15 114.6 0.05 . 1 . . . . . . . . 4982 1 486 . 1 1 43 43 SER H H 1 7.13 0.02 . 1 . . . . . . . . 4982 1 487 . 1 1 43 43 SER CA C 13 62.7 0.05 . 1 . . . . . . . . 4982 1 488 . 1 1 43 43 SER HA H 1 3.99 0.02 . 1 . . . . . . . . 4982 1 489 . 1 1 43 43 SER CB C 13 65.4 0.05 . 1 . . . . . . . . 4982 1 490 . 1 1 43 43 SER HB2 H 1 4.16 0.02 . 1 . . . . . . . . 4982 1 491 . 1 1 43 43 SER HB3 H 1 4.16 0.02 . 1 . . . . . . . . 4982 1 492 . 1 1 43 43 SER C C 13 176.8 0.05 . 1 . . . . . . . . 4982 1 493 . 1 1 44 44 GLY N N 15 109.5 0.05 . 1 . . . . . . . . 4982 1 494 . 1 1 44 44 GLY H H 1 8.73 0.02 . 1 . . . . . . . . 4982 1 495 . 1 1 44 44 GLY CA C 13 47.3 0.05 . 1 . . . . . . . . 4982 1 496 . 1 1 44 44 GLY HA2 H 1 3.95 0.02 . 1 . . . . . . . . 4982 1 497 . 1 1 44 44 GLY HA3 H 1 3.95 0.02 . 1 . . . . . . . . 4982 1 498 . 1 1 44 44 GLY C C 13 176.5 0.05 . 1 . . . . . . . . 4982 1 499 . 1 1 45 45 PHE N N 15 124.4 0.05 . 1 . . . . . . . . 4982 1 500 . 1 1 45 45 PHE H H 1 8.23 0.02 . 1 . . . . . . . . 4982 1 501 . 1 1 45 45 PHE CA C 13 60.3 0.05 . 1 . . . . . . . . 4982 1 502 . 1 1 45 45 PHE HA H 1 4.40 0.02 . 1 . . . . . . . . 4982 1 503 . 1 1 45 45 PHE CB C 13 39.8 0.05 . 1 . . . . . . . . 4982 1 504 . 1 1 45 45 PHE HB2 H 1 3.48 0.02 . 2 . . . . . . . . 4982 1 505 . 1 1 45 45 PHE HB3 H 1 2.89 0.02 . 2 . . . . . . . . 4982 1 506 . 1 1 45 45 PHE C C 13 176.6 0.05 . 1 . . . . . . . . 4982 1 507 . 1 1 46 46 LEU N N 15 117.4 0.05 . 1 . . . . . . . . 4982 1 508 . 1 1 46 46 LEU H H 1 8.58 0.02 . 1 . . . . . . . . 4982 1 509 . 1 1 46 46 LEU CA C 13 57.7 0.05 . 1 . . . . . . . . 4982 1 510 . 1 1 46 46 LEU HA H 1 3.52 0.02 . 1 . . . . . . . . 4982 1 511 . 1 1 46 46 LEU CB C 13 40.8 0.05 . 1 . . . . . . . . 4982 1 512 . 1 1 46 46 LEU HB2 H 1 1.76 0.02 . 1 . . . . . . . . 4982 1 513 . 1 1 46 46 LEU HB3 H 1 1.76 0.02 . 1 . . . . . . . . 4982 1 514 . 1 1 46 46 LEU CG C 13 26.6 0.05 . 1 . . . . . . . . 4982 1 515 . 1 1 46 46 LEU HG H 1 1.38 0.02 . 1 . . . . . . . . 4982 1 516 . 1 1 46 46 LEU CD1 C 13 22.8 0.05 . 1 . . . . . . . . 4982 1 517 . 1 1 46 46 LEU CD2 C 13 22.5 0.05 . 1 . . . . . . . . 4982 1 518 . 1 1 46 46 LEU HD11 H 1 0.76 0.02 . 1 . . . . . . . . 4982 1 519 . 1 1 46 46 LEU HD12 H 1 0.76 0.02 . 1 . . . . . . . . 4982 1 520 . 1 1 46 46 LEU HD13 H 1 0.76 0.02 . 1 . . . . . . . . 4982 1 521 . 1 1 46 46 LEU HD21 H 1 0.76 0.02 . 1 . . . . . . . . 4982 1 522 . 1 1 46 46 LEU HD22 H 1 0.76 0.02 . 1 . . . . . . . . 4982 1 523 . 1 1 46 46 LEU HD23 H 1 0.76 0.02 . 1 . . . . . . . . 4982 1 524 . 1 1 46 46 LEU C C 13 179.1 0.05 . 1 . . . . . . . . 4982 1 525 . 1 1 47 47 ASP N N 15 117.2 0.05 . 1 . . . . . . . . 4982 1 526 . 1 1 47 47 ASP H H 1 7.92 0.02 . 1 . . . . . . . . 4982 1 527 . 1 1 47 47 ASP CA C 13 57.0 0.05 . 1 . . . . . . . . 4982 1 528 . 1 1 47 47 ASP HA H 1 4.40 0.02 . 1 . . . . . . . . 4982 1 529 . 1 1 47 47 ASP CB C 13 41.4 0.05 . 1 . . . . . . . . 4982 1 530 . 1 1 47 47 ASP HB2 H 1 2.78 0.02 . 2 . . . . . . . . 4982 1 531 . 1 1 47 47 ASP HB3 H 1 2.64 0.02 . 2 . . . . . . . . 4982 1 532 . 1 1 47 47 ASP C C 13 177.9 0.05 . 1 . . . . . . . . 4982 1 533 . 1 1 48 48 ALA N N 15 120.1 0.05 . 1 . . . . . . . . 4982 1 534 . 1 1 48 48 ALA H H 1 7.51 0.02 . 1 . . . . . . . . 4982 1 535 . 1 1 48 48 ALA CA C 13 54.3 0.05 . 1 . . . . . . . . 4982 1 536 . 1 1 48 48 ALA HA H 1 4.17 0.02 . 1 . . . . . . . . 4982 1 537 . 1 1 48 48 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 4982 1 538 . 1 1 48 48 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 4982 1 539 . 1 1 48 48 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 4982 1 540 . 1 1 48 48 ALA CB C 13 19.1 0.05 . 1 . . . . . . . . 4982 1 541 . 1 1 48 48 ALA C C 13 179.5 0.05 . 1 . . . . . . . . 4982 1 542 . 1 1 49 49 GLN N N 15 115.1 0.05 . 1 . . . . . . . . 4982 1 543 . 1 1 49 49 GLN H H 1 7.63 0.02 . 1 . . . . . . . . 4982 1 544 . 1 1 49 49 GLN CA C 13 54.3 0.05 . 1 . . . . . . . . 4982 1 545 . 1 1 49 49 GLN HA H 1 4.32 0.02 . 1 . . . . . . . . 4982 1 546 . 1 1 49 49 GLN CB C 13 27.9 0.05 . 1 . . . . . . . . 4982 1 547 . 1 1 49 49 GLN CG C 13 33.5 0.05 . 1 . . . . . . . . 4982 1 548 . 1 1 49 49 GLN HG2 H 1 1.41 0.02 . 1 . . . . . . . . 4982 1 549 . 1 1 49 49 GLN HG3 H 1 1.41 0.02 . 1 . . . . . . . . 4982 1 550 . 1 1 49 49 GLN C C 13 175.7 0.05 . 1 . . . . . . . . 4982 1 551 . 1 1 50 50 LYS N N 15 119.1 0.05 . 1 . . . . . . . . 4982 1 552 . 1 1 50 50 LYS H H 1 7.21 0.02 . 1 . . . . . . . . 4982 1 553 . 1 1 50 50 LYS CA C 13 58.7 0.05 . 1 . . . . . . . . 4982 1 554 . 1 1 50 50 LYS HA H 1 3.95 0.02 . 1 . . . . . . . . 4982 1 555 . 1 1 50 50 LYS CB C 13 32.0 0.05 . 1 . . . . . . . . 4982 1 556 . 1 1 50 50 LYS HB2 H 1 1.65 0.02 . 1 . . . . . . . . 4982 1 557 . 1 1 50 50 LYS HB3 H 1 1.65 0.02 . 1 . . . . . . . . 4982 1 558 . 1 1 50 50 LYS CG C 13 23.4 0.05 . 1 . . . . . . . . 4982 1 559 . 1 1 50 50 LYS HG2 H 1 1.35 0.02 . 1 . . . . . . . . 4982 1 560 . 1 1 50 50 LYS HG3 H 1 1.35 0.02 . 1 . . . . . . . . 4982 1 561 . 1 1 50 50 LYS CD C 13 29.3 0.05 . 1 . . . . . . . . 4982 1 562 . 1 1 50 50 LYS HD2 H 1 1.76 0.02 . 1 . . . . . . . . 4982 1 563 . 1 1 50 50 LYS HD3 H 1 1.76 0.02 . 1 . . . . . . . . 4982 1 564 . 1 1 50 50 LYS CE C 13 42.1 0.05 . 1 . . . . . . . . 4982 1 565 . 1 1 50 50 LYS HE2 H 1 2.99 0.02 . 1 . . . . . . . . 4982 1 566 . 1 1 50 50 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . 4982 1 567 . 1 1 50 50 LYS C C 13 176.1 0.05 . 1 . . . . . . . . 4982 1 568 . 1 1 51 51 ASP N N 15 116.2 0.05 . 1 . . . . . . . . 4982 1 569 . 1 1 51 51 ASP H H 1 8.12 0.02 . 1 . . . . . . . . 4982 1 570 . 1 1 51 51 ASP CA C 13 53.9 0.05 . 1 . . . . . . . . 4982 1 571 . 1 1 51 51 ASP HA H 1 4.65 0.02 . 1 . . . . . . . . 4982 1 572 . 1 1 51 51 ASP CB C 13 40.9 0.05 . 1 . . . . . . . . 4982 1 573 . 1 1 51 51 ASP HB2 H 1 2.74 0.02 . 2 . . . . . . . . 4982 1 574 . 1 1 51 51 ASP HB3 H 1 2.53 0.02 . 2 . . . . . . . . 4982 1 575 . 1 1 51 51 ASP C C 13 176.2 0.05 . 1 . . . . . . . . 4982 1 576 . 1 1 52 52 ALA N N 15 125.0 0.05 . 1 . . . . . . . . 4982 1 577 . 1 1 52 52 ALA H H 1 7.85 0.02 . 1 . . . . . . . . 4982 1 578 . 1 1 52 52 ALA CA C 13 52.1 0.05 . 1 . . . . . . . . 4982 1 579 . 1 1 52 52 ALA HA H 1 4.34 0.02 . 1 . . . . . . . . 4982 1 580 . 1 1 52 52 ALA HB1 H 1 1.43 0.02 . 1 . . . . . . . . 4982 1 581 . 1 1 52 52 ALA HB2 H 1 1.43 0.02 . 1 . . . . . . . . 4982 1 582 . 1 1 52 52 ALA HB3 H 1 1.43 0.02 . 1 . . . . . . . . 4982 1 583 . 1 1 52 52 ALA CB C 13 18.5 0.05 . 1 . . . . . . . . 4982 1 584 . 1 1 52 52 ALA C C 13 178.4 0.05 . 1 . . . . . . . . 4982 1 585 . 1 1 53 53 ASP N N 15 124.6 0.05 . 1 . . . . . . . . 4982 1 586 . 1 1 53 53 ASP H H 1 8.66 0.02 . 1 . . . . . . . . 4982 1 587 . 1 1 53 53 ASP CA C 13 58.0 0.05 . 1 . . . . . . . . 4982 1 588 . 1 1 53 53 ASP HA H 1 4.31 0.02 . 1 . . . . . . . . 4982 1 589 . 1 1 53 53 ASP CB C 13 41.3 0.05 . 1 . . . . . . . . 4982 1 590 . 1 1 53 53 ASP HB2 H 1 2.69 0.02 . 1 . . . . . . . . 4982 1 591 . 1 1 53 53 ASP HB3 H 1 2.69 0.02 . 1 . . . . . . . . 4982 1 592 . 1 1 53 53 ASP C C 13 177.8 0.05 . 1 . . . . . . . . 4982 1 593 . 1 1 54 54 ALA N N 15 118.2 0.05 . 1 . . . . . . . . 4982 1 594 . 1 1 54 54 ALA H H 1 8.66 0.02 . 1 . . . . . . . . 4982 1 595 . 1 1 54 54 ALA CA C 13 55.4 0.05 . 1 . . . . . . . . 4982 1 596 . 1 1 54 54 ALA HA H 1 4.09 0.02 . 1 . . . . . . . . 4982 1 597 . 1 1 54 54 ALA HB1 H 1 1.45 0.02 . 1 . . . . . . . . 4982 1 598 . 1 1 54 54 ALA HB2 H 1 1.45 0.02 . 1 . . . . . . . . 4982 1 599 . 1 1 54 54 ALA HB3 H 1 1.45 0.02 . 1 . . . . . . . . 4982 1 600 . 1 1 54 54 ALA CB C 13 19.3 0.05 . 1 . . . . . . . . 4982 1 601 . 1 1 54 54 ALA C C 13 179.6 0.05 . 1 . . . . . . . . 4982 1 602 . 1 1 55 55 VAL N N 15 115.3 0.05 . 1 . . . . . . . . 4982 1 603 . 1 1 55 55 VAL H H 1 6.97 0.02 . 1 . . . . . . . . 4982 1 604 . 1 1 55 55 VAL CA C 13 65.6 0.05 . 1 . . . . . . . . 4982 1 605 . 1 1 55 55 VAL HA H 1 3.52 0.02 . 1 . . . . . . . . 4982 1 606 . 1 1 55 55 VAL CB C 13 32.0 0.05 . 1 . . . . . . . . 4982 1 607 . 1 1 55 55 VAL HB H 1 2.17 0.02 . 1 . . . . . . . . 4982 1 608 . 1 1 55 55 VAL CG1 C 13 22.7 0.05 . 1 . . . . . . . . 4982 1 609 . 1 1 55 55 VAL CG2 C 13 22.1 0.05 . 1 . . . . . . . . 4982 1 610 . 1 1 55 55 VAL HG11 H 1 0.78 0.02 . 1 . . . . . . . . 4982 1 611 . 1 1 55 55 VAL HG12 H 1 0.78 0.02 . 1 . . . . . . . . 4982 1 612 . 1 1 55 55 VAL HG13 H 1 0.78 0.02 . 1 . . . . . . . . 4982 1 613 . 1 1 55 55 VAL HG21 H 1 0.78 0.02 . 1 . . . . . . . . 4982 1 614 . 1 1 55 55 VAL HG22 H 1 0.78 0.02 . 1 . . . . . . . . 4982 1 615 . 1 1 55 55 VAL HG23 H 1 0.78 0.02 . 1 . . . . . . . . 4982 1 616 . 1 1 55 55 VAL C C 13 177.1 0.05 . 1 . . . . . . . . 4982 1 617 . 1 1 56 56 ASP N N 15 120.5 0.05 . 1 . . . . . . . . 4982 1 618 . 1 1 56 56 ASP H H 1 8.27 0.02 . 1 . . . . . . . . 4982 1 619 . 1 1 56 56 ASP CA C 13 57.7 0.05 . 1 . . . . . . . . 4982 1 620 . 1 1 56 56 ASP HA H 1 4.32 0.02 . 1 . . . . . . . . 4982 1 621 . 1 1 56 56 ASP CB C 13 42.1 0.05 . 1 . . . . . . . . 4982 1 622 . 1 1 56 56 ASP HB2 H 1 2.62 0.02 . 1 . . . . . . . . 4982 1 623 . 1 1 56 56 ASP HB3 H 1 2.62 0.02 . 1 . . . . . . . . 4982 1 624 . 1 1 56 56 ASP C C 13 178.0 0.05 . 1 . . . . . . . . 4982 1 625 . 1 1 57 57 LYS N N 15 115.7 0.05 . 1 . . . . . . . . 4982 1 626 . 1 1 57 57 LYS H H 1 8.07 0.02 . 1 . . . . . . . . 4982 1 627 . 1 1 57 57 LYS CA C 13 59.9 0.05 . 1 . . . . . . . . 4982 1 628 . 1 1 57 57 LYS HA H 1 3.90 0.02 . 1 . . . . . . . . 4982 1 629 . 1 1 57 57 LYS CB C 13 32.5 0.05 . 1 . . . . . . . . 4982 1 630 . 1 1 57 57 LYS HB2 H 1 1.89 0.02 . 2 . . . . . . . . 4982 1 631 . 1 1 57 57 LYS HB3 H 1 1.65 0.02 . 2 . . . . . . . . 4982 1 632 . 1 1 57 57 LYS CG C 13 25.2 0.05 . 1 . . . . . . . . 4982 1 633 . 1 1 57 57 LYS HG2 H 1 1.47 0.02 . 1 . . . . . . . . 4982 1 634 . 1 1 57 57 LYS HG3 H 1 1.47 0.02 . 1 . . . . . . . . 4982 1 635 . 1 1 57 57 LYS CD C 13 29.4 0.05 . 1 . . . . . . . . 4982 1 636 . 1 1 57 57 LYS CE C 13 42.3 0.05 . 1 . . . . . . . . 4982 1 637 . 1 1 57 57 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 4982 1 638 . 1 1 57 57 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 4982 1 639 . 1 1 57 57 LYS C C 13 179.2 0.05 . 1 . . . . . . . . 4982 1 640 . 1 1 58 58 VAL N N 15 118.2 0.05 . 1 . . . . . . . . 4982 1 641 . 1 1 58 58 VAL H H 1 7.13 0.02 . 1 . . . . . . . . 4982 1 642 . 1 1 58 58 VAL CA C 13 66.1 0.05 . 1 . . . . . . . . 4982 1 643 . 1 1 58 58 VAL HA H 1 3.73 0.02 . 1 . . . . . . . . 4982 1 644 . 1 1 58 58 VAL CB C 13 32.2 0.05 . 1 . . . . . . . . 4982 1 645 . 1 1 58 58 VAL HB H 1 2.17 0.02 . 1 . . . . . . . . 4982 1 646 . 1 1 58 58 VAL HG11 H 1 1.09 0.02 . 2 . . . . . . . . 4982 1 647 . 1 1 58 58 VAL HG12 H 1 1.09 0.02 . 2 . . . . . . . . 4982 1 648 . 1 1 58 58 VAL HG13 H 1 1.09 0.02 . 2 . . . . . . . . 4982 1 649 . 1 1 58 58 VAL HG21 H 1 0.90 0.02 . 2 . . . . . . . . 4982 1 650 . 1 1 58 58 VAL HG22 H 1 0.90 0.02 . 2 . . . . . . . . 4982 1 651 . 1 1 58 58 VAL HG23 H 1 0.90 0.02 . 2 . . . . . . . . 4982 1 652 . 1 1 58 58 VAL CG1 C 13 22.0 0.05 . 1 . . . . . . . . 4982 1 653 . 1 1 58 58 VAL CG2 C 13 21.4 0.05 . 1 . . . . . . . . 4982 1 654 . 1 1 58 58 VAL C C 13 177.5 0.05 . 1 . . . . . . . . 4982 1 655 . 1 1 59 59 MET N N 15 116.0 0.05 . 1 . . . . . . . . 4982 1 656 . 1 1 59 59 MET H H 1 8.03 0.02 . 1 . . . . . . . . 4982 1 657 . 1 1 59 59 MET CA C 13 57.1 0.05 . 1 . . . . . . . . 4982 1 658 . 1 1 59 59 MET HA H 1 4.28 0.02 . 1 . . . . . . . . 4982 1 659 . 1 1 59 59 MET CB C 13 30.8 0.05 . 1 . . . . . . . . 4982 1 660 . 1 1 59 59 MET HB2 H 1 2.62 0.02 . 1 . . . . . . . . 4982 1 661 . 1 1 59 59 MET HB3 H 1 2.62 0.02 . 1 . . . . . . . . 4982 1 662 . 1 1 59 59 MET CG C 13 32.7 0.05 . 1 . . . . . . . . 4982 1 663 . 1 1 59 59 MET HG2 H 1 2.80 0.02 . 1 . . . . . . . . 4982 1 664 . 1 1 59 59 MET HG3 H 1 2.80 0.02 . 1 . . . . . . . . 4982 1 665 . 1 1 59 59 MET C C 13 179.8 0.05 . 1 . . . . . . . . 4982 1 666 . 1 1 60 60 LYS N N 15 119.6 0.05 . 1 . . . . . . . . 4982 1 667 . 1 1 60 60 LYS H H 1 8.60 0.02 . 1 . . . . . . . . 4982 1 668 . 1 1 60 60 LYS CA C 13 59.4 0.05 . 1 . . . . . . . . 4982 1 669 . 1 1 60 60 LYS HA H 1 4.05 0.02 . 1 . . . . . . . . 4982 1 670 . 1 1 60 60 LYS CB C 13 32.3 0.05 . 1 . . . . . . . . 4982 1 671 . 1 1 60 60 LYS HB2 H 1 1.84 0.02 . 1 . . . . . . . . 4982 1 672 . 1 1 60 60 LYS HB3 H 1 1.84 0.02 . 1 . . . . . . . . 4982 1 673 . 1 1 60 60 LYS CG C 13 25.4 0.05 . 1 . . . . . . . . 4982 1 674 . 1 1 60 60 LYS HG2 H 1 1.60 0.02 . 1 . . . . . . . . 4982 1 675 . 1 1 60 60 LYS HG3 H 1 1.60 0.02 . 1 . . . . . . . . 4982 1 676 . 1 1 60 60 LYS CD C 13 29.0 0.05 . 1 . . . . . . . . 4982 1 677 . 1 1 60 60 LYS CE C 13 42.1 0.05 . 1 . . . . . . . . 4982 1 678 . 1 1 60 60 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 4982 1 679 . 1 1 60 60 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 4982 1 680 . 1 1 60 60 LYS C C 13 179.4 0.05 . 1 . . . . . . . . 4982 1 681 . 1 1 61 61 GLU N N 15 119.0 0.05 . 1 . . . . . . . . 4982 1 682 . 1 1 61 61 GLU H H 1 7.55 0.02 . 1 . . . . . . . . 4982 1 683 . 1 1 61 61 GLU CA C 13 59.3 0.05 . 1 . . . . . . . . 4982 1 684 . 1 1 61 61 GLU HA H 1 4.05 0.02 . 1 . . . . . . . . 4982 1 685 . 1 1 61 61 GLU CB C 13 29.4 0.05 . 1 . . . . . . . . 4982 1 686 . 1 1 61 61 GLU HB2 H 1 2.26 0.02 . 1 . . . . . . . . 4982 1 687 . 1 1 61 61 GLU HB3 H 1 2.26 0.02 . 1 . . . . . . . . 4982 1 688 . 1 1 61 61 GLU CG C 13 36.3 0.05 . 1 . . . . . . . . 4982 1 689 . 1 1 61 61 GLU HG2 H 1 2.43 0.02 . 1 . . . . . . . . 4982 1 690 . 1 1 61 61 GLU HG3 H 1 2.43 0.02 . 1 . . . . . . . . 4982 1 691 . 1 1 61 61 GLU C C 13 179.1 0.05 . 1 . . . . . . . . 4982 1 692 . 1 1 62 62 LEU N N 15 116.8 0.05 . 1 . . . . . . . . 4982 1 693 . 1 1 62 62 LEU H H 1 7.56 0.02 . 1 . . . . . . . . 4982 1 694 . 1 1 62 62 LEU CA C 13 56.8 0.05 . 1 . . . . . . . . 4982 1 695 . 1 1 62 62 LEU HA H 1 4.05 0.02 . 1 . . . . . . . . 4982 1 696 . 1 1 62 62 LEU CB C 13 41.2 0.05 . 1 . . . . . . . . 4982 1 697 . 1 1 62 62 LEU HB2 H 1 1.92 0.02 . 1 . . . . . . . . 4982 1 698 . 1 1 62 62 LEU HB3 H 1 1.92 0.02 . 1 . . . . . . . . 4982 1 699 . 1 1 62 62 LEU CG C 13 25.9 0.05 . 1 . . . . . . . . 4982 1 700 . 1 1 62 62 LEU HG H 1 1.48 0.02 . 1 . . . . . . . . 4982 1 701 . 1 1 62 62 LEU CD1 C 13 22.6 0.05 . 1 . . . . . . . . 4982 1 702 . 1 1 62 62 LEU CD2 C 13 22.2 0.05 . 1 . . . . . . . . 4982 1 703 . 1 1 62 62 LEU HD11 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 704 . 1 1 62 62 LEU HD12 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 705 . 1 1 62 62 LEU HD13 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 706 . 1 1 62 62 LEU HD21 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 707 . 1 1 62 62 LEU HD22 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 708 . 1 1 62 62 LEU HD23 H 1 0.83 0.02 . 1 . . . . . . . . 4982 1 709 . 1 1 62 62 LEU C C 13 177.4 0.05 . 1 . . . . . . . . 4982 1 710 . 1 1 63 63 ASP N N 15 116.7 0.05 . 1 . . . . . . . . 4982 1 711 . 1 1 63 63 ASP H H 1 7.59 0.02 . 1 . . . . . . . . 4982 1 712 . 1 1 63 63 ASP CA C 13 55.7 0.05 . 1 . . . . . . . . 4982 1 713 . 1 1 63 63 ASP HA H 1 4.51 0.02 . 1 . . . . . . . . 4982 1 714 . 1 1 63 63 ASP CB C 13 41.9 0.05 . 1 . . . . . . . . 4982 1 715 . 1 1 63 63 ASP HB2 H 1 2.69 0.02 . 1 . . . . . . . . 4982 1 716 . 1 1 63 63 ASP HB3 H 1 2.69 0.02 . 1 . . . . . . . . 4982 1 717 . 1 1 63 63 ASP C C 13 178.0 0.05 . 1 . . . . . . . . 4982 1 718 . 1 1 64 64 GLU N N 15 119.0 0.05 . 1 . . . . . . . . 4982 1 719 . 1 1 64 64 GLU H H 1 7.82 0.02 . 1 . . . . . . . . 4982 1 720 . 1 1 64 64 GLU CA C 13 57.6 0.05 . 1 . . . . . . . . 4982 1 721 . 1 1 64 64 GLU HA H 1 4.16 0.02 . 1 . . . . . . . . 4982 1 722 . 1 1 64 64 GLU CB C 13 30.3 0.05 . 1 . . . . . . . . 4982 1 723 . 1 1 64 64 GLU HB2 H 1 1.80 0.02 . 1 . . . . . . . . 4982 1 724 . 1 1 64 64 GLU HB3 H 1 1.80 0.02 . 1 . . . . . . . . 4982 1 725 . 1 1 64 64 GLU CG C 13 36.4 0.05 . 1 . . . . . . . . 4982 1 726 . 1 1 64 64 GLU HG2 H 1 2.35 0.02 . 1 . . . . . . . . 4982 1 727 . 1 1 64 64 GLU HG3 H 1 2.35 0.02 . 1 . . . . . . . . 4982 1 728 . 1 1 64 64 GLU C C 13 176.4 0.05 . 1 . . . . . . . . 4982 1 729 . 1 1 65 65 ASP N N 15 119.9 0.05 . 1 . . . . . . . . 4982 1 730 . 1 1 65 65 ASP H H 1 7.73 0.02 . 1 . . . . . . . . 4982 1 731 . 1 1 65 65 ASP CA C 13 53.3 0.05 . 1 . . . . . . . . 4982 1 732 . 1 1 65 65 ASP HA H 1 4.91 0.02 . 1 . . . . . . . . 4982 1 733 . 1 1 65 65 ASP CB C 13 41.0 0.05 . 1 . . . . . . . . 4982 1 734 . 1 1 65 65 ASP HB2 H 1 2.59 0.02 . 1 . . . . . . . . 4982 1 735 . 1 1 65 65 ASP HB3 H 1 2.59 0.02 . 1 . . . . . . . . 4982 1 736 . 1 1 65 65 ASP C C 13 177.1 0.05 . 1 . . . . . . . . 4982 1 737 . 1 1 66 66 GLY N N 15 107.5 0.05 . 1 . . . . . . . . 4982 1 738 . 1 1 66 66 GLY H H 1 8.00 0.02 . 1 . . . . . . . . 4982 1 739 . 1 1 66 66 GLY CA C 13 47.6 0.05 . 1 . . . . . . . . 4982 1 740 . 1 1 66 66 GLY HA2 H 1 3.91 0.02 . 1 . . . . . . . . 4982 1 741 . 1 1 66 66 GLY HA3 H 1 3.91 0.02 . 1 . . . . . . . . 4982 1 742 . 1 1 66 66 GLY C C 13 174.5 0.05 . 1 . . . . . . . . 4982 1 743 . 1 1 67 67 ASP N N 15 117.2 0.05 . 1 . . . . . . . . 4982 1 744 . 1 1 67 67 ASP H H 1 8.23 0.02 . 1 . . . . . . . . 4982 1 745 . 1 1 67 67 ASP CA C 13 54.4 0.05 . 1 . . . . . . . . 4982 1 746 . 1 1 67 67 ASP HA H 1 4.89 0.02 . 1 . . . . . . . . 4982 1 747 . 1 1 67 67 ASP CB C 13 41.1 0.05 . 1 . . . . . . . . 4982 1 748 . 1 1 67 67 ASP HB2 H 1 2.86 0.02 . 2 . . . . . . . . 4982 1 749 . 1 1 67 67 ASP HB3 H 1 2.63 0.02 . 2 . . . . . . . . 4982 1 750 . 1 1 67 67 ASP C C 13 177.3 0.05 . 1 . . . . . . . . 4982 1 751 . 1 1 68 68 GLY N N 15 109.1 0.05 . 1 . . . . . . . . 4982 1 752 . 1 1 68 68 GLY H H 1 8.21 0.02 . 1 . . . . . . . . 4982 1 753 . 1 1 68 68 GLY CA C 13 45.3 0.05 . 1 . . . . . . . . 4982 1 754 . 1 1 68 68 GLY HA2 H 1 4.20 0.02 . 2 . . . . . . . . 4982 1 755 . 1 1 68 68 GLY HA3 H 1 3.92 0.02 . 2 . . . . . . . . 4982 1 756 . 1 1 68 68 GLY C C 13 173.0 0.05 . 1 . . . . . . . . 4982 1 757 . 1 1 69 69 GLU N N 15 118.4 0.05 . 1 . . . . . . . . 4982 1 758 . 1 1 69 69 GLU H H 1 8.53 0.02 . 1 . . . . . . . . 4982 1 759 . 1 1 69 69 GLU CA C 13 55.5 0.05 . 1 . . . . . . . . 4982 1 760 . 1 1 69 69 GLU HA H 1 5.03 0.02 . 1 . . . . . . . . 4982 1 761 . 1 1 69 69 GLU CB C 13 34.1 0.05 . 1 . . . . . . . . 4982 1 762 . 1 1 69 69 GLU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 4982 1 763 . 1 1 69 69 GLU HB3 H 1 1.91 0.02 . 1 . . . . . . . . 4982 1 764 . 1 1 69 69 GLU CG C 13 36.0 0.05 . 1 . . . . . . . . 4982 1 765 . 1 1 69 69 GLU HG2 H 1 2.17 0.02 . 1 . . . . . . . . 4982 1 766 . 1 1 69 69 GLU HG3 H 1 2.17 0.02 . 1 . . . . . . . . 4982 1 767 . 1 1 69 69 GLU C C 13 175.6 0.05 . 1 . . . . . . . . 4982 1 768 . 1 1 70 70 VAL N N 15 116.2 0.05 . 1 . . . . . . . . 4982 1 769 . 1 1 70 70 VAL H H 1 9.15 0.02 . 1 . . . . . . . . 4982 1 770 . 1 1 70 70 VAL CA C 13 59.8 0.05 . 1 . . . . . . . . 4982 1 771 . 1 1 70 70 VAL HA H 1 4.86 0.02 . 1 . . . . . . . . 4982 1 772 . 1 1 70 70 VAL CB C 13 34.6 0.05 . 1 . . . . . . . . 4982 1 773 . 1 1 70 70 VAL HB H 1 2.38 0.02 . 1 . . . . . . . . 4982 1 774 . 1 1 70 70 VAL CG1 C 13 22.5 0.05 . 1 . . . . . . . . 4982 1 775 . 1 1 70 70 VAL CG2 C 13 20.1 0.05 . 1 . . . . . . . . 4982 1 776 . 1 1 70 70 VAL HG11 H 1 0.93 0.02 . 1 . . . . . . . . 4982 1 777 . 1 1 70 70 VAL HG12 H 1 0.93 0.02 . 1 . . . . . . . . 4982 1 778 . 1 1 70 70 VAL HG13 H 1 0.93 0.02 . 1 . . . . . . . . 4982 1 779 . 1 1 70 70 VAL HG21 H 1 0.93 0.02 . 1 . . . . . . . . 4982 1 780 . 1 1 70 70 VAL HG22 H 1 0.93 0.02 . 1 . . . . . . . . 4982 1 781 . 1 1 70 70 VAL HG23 H 1 0.93 0.02 . 1 . . . . . . . . 4982 1 782 . 1 1 70 70 VAL C C 13 174.9 0.05 . 1 . . . . . . . . 4982 1 783 . 1 1 71 71 ASP N N 15 122.3 0.05 . 1 . . . . . . . . 4982 1 784 . 1 1 71 71 ASP H H 1 8.36 0.02 . 1 . . . . . . . . 4982 1 785 . 1 1 71 71 ASP CA C 13 51.8 0.05 . 1 . . . . . . . . 4982 1 786 . 1 1 71 71 ASP HA H 1 5.26 0.02 . 1 . . . . . . . . 4982 1 787 . 1 1 71 71 ASP CB C 13 42.1 0.05 . 1 . . . . . . . . 4982 1 788 . 1 1 71 71 ASP HB2 H 1 3.39 0.02 . 2 . . . . . . . . 4982 1 789 . 1 1 71 71 ASP HB3 H 1 2.73 0.02 . 2 . . . . . . . . 4982 1 790 . 1 1 71 71 ASP C C 13 175.9 0.05 . 1 . . . . . . . . 4982 1 791 . 1 1 72 72 PHE N N 15 119.2 0.05 . 1 . . . . . . . . 4982 1 792 . 1 1 72 72 PHE H H 1 8.96 0.02 . 1 . . . . . . . . 4982 1 793 . 1 1 72 72 PHE CA C 13 63.4 0.05 . 1 . . . . . . . . 4982 1 794 . 1 1 72 72 PHE HA H 1 2.81 0.02 . 1 . . . . . . . . 4982 1 795 . 1 1 72 72 PHE CB C 13 39.3 0.05 . 1 . . . . . . . . 4982 1 796 . 1 1 72 72 PHE HB2 H 1 2.66 0.02 . 2 . . . . . . . . 4982 1 797 . 1 1 72 72 PHE HB3 H 1 2.41 0.02 . 2 . . . . . . . . 4982 1 798 . 1 1 72 72 PHE C C 13 176.4 0.05 . 1 . . . . . . . . 4982 1 799 . 1 1 73 73 GLN N N 15 117.0 0.05 . 1 . . . . . . . . 4982 1 800 . 1 1 73 73 GLN H H 1 8.06 0.02 . 1 . . . . . . . . 4982 1 801 . 1 1 73 73 GLN CA C 13 59.4 0.05 . 1 . . . . . . . . 4982 1 802 . 1 1 73 73 GLN HA H 1 3.71 0.02 . 1 . . . . . . . . 4982 1 803 . 1 1 73 73 GLN CB C 13 28.4 0.05 . 1 . . . . . . . . 4982 1 804 . 1 1 73 73 GLN HB2 H 1 2.16 0.02 . 1 . . . . . . . . 4982 1 805 . 1 1 73 73 GLN HB3 H 1 2.16 0.02 . 1 . . . . . . . . 4982 1 806 . 1 1 73 73 GLN CG C 13 34.4 0.05 . 1 . . . . . . . . 4982 1 807 . 1 1 73 73 GLN HG2 H 1 2.37 0.02 . 1 . . . . . . . . 4982 1 808 . 1 1 73 73 GLN HG3 H 1 2.37 0.02 . 1 . . . . . . . . 4982 1 809 . 1 1 73 73 GLN C C 13 177.2 0.05 . 1 . . . . . . . . 4982 1 810 . 1 1 74 74 GLU N N 15 119.2 0.05 . 1 . . . . . . . . 4982 1 811 . 1 1 74 74 GLU H H 1 8.17 0.02 . 1 . . . . . . . . 4982 1 812 . 1 1 74 74 GLU CA C 13 59.4 0.05 . 1 . . . . . . . . 4982 1 813 . 1 1 74 74 GLU HA H 1 3.94 0.02 . 1 . . . . . . . . 4982 1 814 . 1 1 74 74 GLU CB C 13 30.6 0.05 . 1 . . . . . . . . 4982 1 815 . 1 1 74 74 GLU HB2 H 1 2.32 0.02 . 2 . . . . . . . . 4982 1 816 . 1 1 74 74 GLU HB3 H 1 1.96 0.02 . 2 . . . . . . . . 4982 1 817 . 1 1 74 74 GLU CG C 13 36.7 0.05 . 1 . . . . . . . . 4982 1 818 . 1 1 74 74 GLU HG2 H 1 2.54 0.02 . 1 . . . . . . . . 4982 1 819 . 1 1 74 74 GLU HG3 H 1 2.54 0.02 . 1 . . . . . . . . 4982 1 820 . 1 1 74 74 GLU C C 13 179.2 0.05 . 1 . . . . . . . . 4982 1 821 . 1 1 75 75 TYR N N 15 120.8 0.05 . 1 . . . . . . . . 4982 1 822 . 1 1 75 75 TYR H H 1 8.10 0.02 . 1 . . . . . . . . 4982 1 823 . 1 1 75 75 TYR CA C 13 60.7 0.05 . 1 . . . . . . . . 4982 1 824 . 1 1 75 75 TYR HA H 1 4.10 0.02 . 1 . . . . . . . . 4982 1 825 . 1 1 75 75 TYR CB C 13 37.6 0.05 . 1 . . . . . . . . 4982 1 826 . 1 1 75 75 TYR HB2 H 1 2.94 0.02 . 1 . . . . . . . . 4982 1 827 . 1 1 75 75 TYR HB3 H 1 2.94 0.02 . 1 . . . . . . . . 4982 1 828 . 1 1 75 75 TYR C C 13 175.8 0.05 . 1 . . . . . . . . 4982 1 829 . 1 1 76 76 VAL N N 15 120.3 0.05 . 1 . . . . . . . . 4982 1 830 . 1 1 76 76 VAL H H 1 8.31 0.02 . 1 . . . . . . . . 4982 1 831 . 1 1 76 76 VAL CA C 13 66.1 0.05 . 1 . . . . . . . . 4982 1 832 . 1 1 76 76 VAL HA H 1 2.95 0.02 . 1 . . . . . . . . 4982 1 833 . 1 1 76 76 VAL CB C 13 30.8 0.05 . 1 . . . . . . . . 4982 1 834 . 1 1 76 76 VAL HB H 1 1.52 0.02 . 1 . . . . . . . . 4982 1 835 . 1 1 76 76 VAL HG11 H 1 0.72 0.02 . 2 . . . . . . . . 4982 1 836 . 1 1 76 76 VAL HG12 H 1 0.72 0.02 . 2 . . . . . . . . 4982 1 837 . 1 1 76 76 VAL HG13 H 1 0.72 0.02 . 2 . . . . . . . . 4982 1 838 . 1 1 76 76 VAL HG21 H 1 0.58 0.02 . 2 . . . . . . . . 4982 1 839 . 1 1 76 76 VAL HG22 H 1 0.58 0.02 . 2 . . . . . . . . 4982 1 840 . 1 1 76 76 VAL HG23 H 1 0.58 0.02 . 2 . . . . . . . . 4982 1 841 . 1 1 76 76 VAL CG1 C 13 24.0 0.05 . 1 . . . . . . . . 4982 1 842 . 1 1 76 76 VAL CG2 C 13 21.4 0.05 . 1 . . . . . . . . 4982 1 843 . 1 1 76 76 VAL C C 13 177.3 0.05 . 1 . . . . . . . . 4982 1 844 . 1 1 77 77 VAL N N 15 121.2 0.05 . 1 . . . . . . . . 4982 1 845 . 1 1 77 77 VAL H H 1 7.65 0.02 . 1 . . . . . . . . 4982 1 846 . 1 1 77 77 VAL CA C 13 66.8 0.05 . 1 . . . . . . . . 4982 1 847 . 1 1 77 77 VAL HA H 1 3.52 0.02 . 1 . . . . . . . . 4982 1 848 . 1 1 77 77 VAL CB C 13 31.4 0.05 . 1 . . . . . . . . 4982 1 849 . 1 1 77 77 VAL HB H 1 2.15 0.02 . 1 . . . . . . . . 4982 1 850 . 1 1 77 77 VAL HG11 H 1 1.00 0.02 . 2 . . . . . . . . 4982 1 851 . 1 1 77 77 VAL HG12 H 1 1.00 0.02 . 2 . . . . . . . . 4982 1 852 . 1 1 77 77 VAL HG13 H 1 1.00 0.02 . 2 . . . . . . . . 4982 1 853 . 1 1 77 77 VAL HG21 H 1 0.91 0.02 . 2 . . . . . . . . 4982 1 854 . 1 1 77 77 VAL HG22 H 1 0.91 0.02 . 2 . . . . . . . . 4982 1 855 . 1 1 77 77 VAL HG23 H 1 0.91 0.02 . 2 . . . . . . . . 4982 1 856 . 1 1 77 77 VAL CG1 C 13 22.5 0.05 . 1 . . . . . . . . 4982 1 857 . 1 1 77 77 VAL CG2 C 13 21.0 0.05 . 1 . . . . . . . . 4982 1 858 . 1 1 77 77 VAL C C 13 178.8 0.05 . 1 . . . . . . . . 4982 1 859 . 1 1 78 78 LEU N N 15 122.8 0.05 . 1 . . . . . . . . 4982 1 860 . 1 1 78 78 LEU H H 1 7.42 0.02 . 1 . . . . . . . . 4982 1 861 . 1 1 78 78 LEU CA C 13 58.9 0.05 . 1 . . . . . . . . 4982 1 862 . 1 1 78 78 LEU HA H 1 4.13 0.02 . 1 . . . . . . . . 4982 1 863 . 1 1 78 78 LEU CB C 13 41.4 0.05 . 1 . . . . . . . . 4982 1 864 . 1 1 78 78 LEU HB2 H 1 1.92 0.02 . 1 . . . . . . . . 4982 1 865 . 1 1 78 78 LEU HB3 H 1 1.92 0.02 . 1 . . . . . . . . 4982 1 866 . 1 1 78 78 LEU CG C 13 26.7 0.05 . 1 . . . . . . . . 4982 1 867 . 1 1 78 78 LEU HG H 1 1.38 0.02 . 1 . . . . . . . . 4982 1 868 . 1 1 78 78 LEU CD1 C 13 24.0 0.05 . 1 . . . . . . . . 4982 1 869 . 1 1 78 78 LEU CD2 C 13 23.6 0.05 . 1 . . . . . . . . 4982 1 870 . 1 1 78 78 LEU HD11 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 871 . 1 1 78 78 LEU HD12 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 872 . 1 1 78 78 LEU HD13 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 873 . 1 1 78 78 LEU HD21 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 874 . 1 1 78 78 LEU HD22 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 875 . 1 1 78 78 LEU HD23 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 876 . 1 1 78 78 LEU C C 13 179.0 0.05 . 1 . . . . . . . . 4982 1 877 . 1 1 79 79 VAL N N 15 119.0 0.05 . 1 . . . . . . . . 4982 1 878 . 1 1 79 79 VAL H H 1 8.18 0.02 . 1 . . . . . . . . 4982 1 879 . 1 1 79 79 VAL CA C 13 67.4 0.05 . 1 . . . . . . . . 4982 1 880 . 1 1 79 79 VAL HA H 1 3.29 0.02 . 1 . . . . . . . . 4982 1 881 . 1 1 79 79 VAL CB C 13 31.2 0.05 . 1 . . . . . . . . 4982 1 882 . 1 1 79 79 VAL HB H 1 1.61 0.02 . 1 . . . . . . . . 4982 1 883 . 1 1 79 79 VAL HG11 H 1 0.67 0.02 . 2 . . . . . . . . 4982 1 884 . 1 1 79 79 VAL HG12 H 1 0.67 0.02 . 2 . . . . . . . . 4982 1 885 . 1 1 79 79 VAL HG13 H 1 0.67 0.02 . 2 . . . . . . . . 4982 1 886 . 1 1 79 79 VAL HG21 H 1 0.38 0.02 . 2 . . . . . . . . 4982 1 887 . 1 1 79 79 VAL HG22 H 1 0.38 0.02 . 2 . . . . . . . . 4982 1 888 . 1 1 79 79 VAL HG23 H 1 0.38 0.02 . 2 . . . . . . . . 4982 1 889 . 1 1 79 79 VAL CG1 C 13 22.0 0.05 . 1 . . . . . . . . 4982 1 890 . 1 1 79 79 VAL CG2 C 13 21.0 0.05 . 1 . . . . . . . . 4982 1 891 . 1 1 79 79 VAL C C 13 180.3 0.05 . 1 . . . . . . . . 4982 1 892 . 1 1 80 80 ALA N N 15 126.1 0.05 . 1 . . . . . . . . 4982 1 893 . 1 1 80 80 ALA H H 1 9.17 0.02 . 1 . . . . . . . . 4982 1 894 . 1 1 80 80 ALA CA C 13 56.2 0.05 . 1 . . . . . . . . 4982 1 895 . 1 1 80 80 ALA HA H 1 3.81 0.02 . 1 . . . . . . . . 4982 1 896 . 1 1 80 80 ALA HB1 H 1 1.33 0.02 . 1 . . . . . . . . 4982 1 897 . 1 1 80 80 ALA HB2 H 1 1.33 0.02 . 1 . . . . . . . . 4982 1 898 . 1 1 80 80 ALA HB3 H 1 1.33 0.02 . 1 . . . . . . . . 4982 1 899 . 1 1 80 80 ALA CB C 13 17.3 0.05 . 1 . . . . . . . . 4982 1 900 . 1 1 80 80 ALA C C 13 178.7 0.05 . 1 . . . . . . . . 4982 1 901 . 1 1 81 81 ALA N N 15 121.3 0.05 . 1 . . . . . . . . 4982 1 902 . 1 1 81 81 ALA H H 1 7.86 0.02 . 1 . . . . . . . . 4982 1 903 . 1 1 81 81 ALA CA C 13 55.7 0.05 . 1 . . . . . . . . 4982 1 904 . 1 1 81 81 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 4982 1 905 . 1 1 81 81 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 4982 1 906 . 1 1 81 81 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 4982 1 907 . 1 1 81 81 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 4982 1 908 . 1 1 81 81 ALA CB C 13 17.6 0.05 . 1 . . . . . . . . 4982 1 909 . 1 1 81 81 ALA C C 13 182.1 0.05 . 1 . . . . . . . . 4982 1 910 . 1 1 82 82 LEU N N 15 118.4 0.05 . 1 . . . . . . . . 4982 1 911 . 1 1 82 82 LEU H H 1 8.06 0.02 . 1 . . . . . . . . 4982 1 912 . 1 1 82 82 LEU CA C 13 57.5 0.05 . 1 . . . . . . . . 4982 1 913 . 1 1 82 82 LEU HA H 1 4.09 0.02 . 1 . . . . . . . . 4982 1 914 . 1 1 82 82 LEU CB C 13 42.1 0.05 . 1 . . . . . . . . 4982 1 915 . 1 1 82 82 LEU HB2 H 1 1.34 0.02 . 1 . . . . . . . . 4982 1 916 . 1 1 82 82 LEU HB3 H 1 1.34 0.02 . 1 . . . . . . . . 4982 1 917 . 1 1 82 82 LEU CG C 13 26.4 0.05 . 1 . . . . . . . . 4982 1 918 . 1 1 82 82 LEU HG H 1 2.00 0.02 . 1 . . . . . . . . 4982 1 919 . 1 1 82 82 LEU CD1 C 13 23.6 0.05 . 1 . . . . . . . . 4982 1 920 . 1 1 82 82 LEU CD2 C 13 23.1 0.05 . 1 . . . . . . . . 4982 1 921 . 1 1 82 82 LEU HD11 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 922 . 1 1 82 82 LEU HD12 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 923 . 1 1 82 82 LEU HD13 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 924 . 1 1 82 82 LEU HD21 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 925 . 1 1 82 82 LEU HD22 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 926 . 1 1 82 82 LEU HD23 H 1 0.87 0.02 . 1 . . . . . . . . 4982 1 927 . 1 1 82 82 LEU C C 13 177.9 0.05 . 1 . . . . . . . . 4982 1 928 . 1 1 83 83 THR N N 15 119.6 0.05 . 1 . . . . . . . . 4982 1 929 . 1 1 83 83 THR H H 1 8.56 0.02 . 1 . . . . . . . . 4982 1 930 . 1 1 83 83 THR CA C 13 68.3 0.05 . 1 . . . . . . . . 4982 1 931 . 1 1 83 83 THR HA H 1 3.76 0.02 . 1 . . . . . . . . 4982 1 932 . 1 1 83 83 THR CB C 13 69.9 0.05 . 1 . . . . . . . . 4982 1 933 . 1 1 83 83 THR HB H 1 4.53 0.02 . 1 . . . . . . . . 4982 1 934 . 1 1 83 83 THR HG21 H 1 1.42 0.02 . 1 . . . . . . . . 4982 1 935 . 1 1 83 83 THR HG22 H 1 1.42 0.02 . 1 . . . . . . . . 4982 1 936 . 1 1 83 83 THR HG23 H 1 1.42 0.02 . 1 . . . . . . . . 4982 1 937 . 1 1 83 83 THR CG2 C 13 22.2 0.05 . 1 . . . . . . . . 4982 1 938 . 1 1 83 83 THR C C 13 176.9 0.05 . 1 . . . . . . . . 4982 1 939 . 1 1 84 84 VAL N N 15 123.8 0.05 . 1 . . . . . . . . 4982 1 940 . 1 1 84 84 VAL H H 1 8.42 0.02 . 1 . . . . . . . . 4982 1 941 . 1 1 84 84 VAL CA C 13 67.5 0.05 . 1 . . . . . . . . 4982 1 942 . 1 1 84 84 VAL HA H 1 3.73 0.02 . 1 . . . . . . . . 4982 1 943 . 1 1 84 84 VAL CB C 13 31.4 0.05 . 1 . . . . . . . . 4982 1 944 . 1 1 84 84 VAL HB H 1 2.35 0.02 . 1 . . . . . . . . 4982 1 945 . 1 1 84 84 VAL CG1 C 13 24.0 0.05 . 1 . . . . . . . . 4982 1 946 . 1 1 84 84 VAL CG2 C 13 21.3 0.05 . 1 . . . . . . . . 4982 1 947 . 1 1 84 84 VAL HG11 H 1 1.16 0.02 . 1 . . . . . . . . 4982 1 948 . 1 1 84 84 VAL HG12 H 1 1.16 0.02 . 1 . . . . . . . . 4982 1 949 . 1 1 84 84 VAL HG13 H 1 1.16 0.02 . 1 . . . . . . . . 4982 1 950 . 1 1 84 84 VAL HG21 H 1 1.16 0.02 . 1 . . . . . . . . 4982 1 951 . 1 1 84 84 VAL HG22 H 1 1.16 0.02 . 1 . . . . . . . . 4982 1 952 . 1 1 84 84 VAL HG23 H 1 1.16 0.02 . 1 . . . . . . . . 4982 1 953 . 1 1 84 84 VAL C C 13 177.7 0.05 . 1 . . . . . . . . 4982 1 954 . 1 1 85 85 ALA N N 15 121.5 0.05 . 1 . . . . . . . . 4982 1 955 . 1 1 85 85 ALA H H 1 7.63 0.02 . 1 . . . . . . . . 4982 1 956 . 1 1 85 85 ALA CA C 13 55.6 0.05 . 1 . . . . . . . . 4982 1 957 . 1 1 85 85 ALA HA H 1 4.09 0.02 . 1 . . . . . . . . 4982 1 958 . 1 1 85 85 ALA HB1 H 1 1.61 0.02 . 1 . . . . . . . . 4982 1 959 . 1 1 85 85 ALA HB2 H 1 1.61 0.02 . 1 . . . . . . . . 4982 1 960 . 1 1 85 85 ALA HB3 H 1 1.61 0.02 . 1 . . . . . . . . 4982 1 961 . 1 1 85 85 ALA CB C 13 17.4 0.05 . 1 . . . . . . . . 4982 1 962 . 1 1 85 85 ALA C C 13 180.0 0.05 . 1 . . . . . . . . 4982 1 963 . 1 1 86 86 CYS N N 15 119.1 0.05 . 1 . . . . . . . . 4982 1 964 . 1 1 86 86 CYS H H 1 8.56 0.02 . 1 . . . . . . . . 4982 1 965 . 1 1 86 86 CYS CA C 13 58.9 0.05 . 1 . . . . . . . . 4982 1 966 . 1 1 86 86 CYS HA H 1 4.07 0.02 . 1 . . . . . . . . 4982 1 967 . 1 1 86 86 CYS CB C 13 40.9 0.05 . 1 . . . . . . . . 4982 1 968 . 1 1 86 86 CYS HB2 H 1 3.16 0.02 . 2 . . . . . . . . 4982 1 969 . 1 1 86 86 CYS HB3 H 1 2.83 0.02 . 2 . . . . . . . . 4982 1 970 . 1 1 86 86 CYS C C 13 175.7 0.05 . 1 . . . . . . . . 4982 1 971 . 1 1 87 87 ASN N N 15 119.1 0.05 . 1 . . . . . . . . 4982 1 972 . 1 1 87 87 ASN H H 1 8.68 0.02 . 1 . . . . . . . . 4982 1 973 . 1 1 87 87 ASN CA C 13 57.7 0.05 . 1 . . . . . . . . 4982 1 974 . 1 1 87 87 ASN HA H 1 4.24 0.02 . 1 . . . . . . . . 4982 1 975 . 1 1 87 87 ASN CB C 13 40.4 0.05 . 1 . . . . . . . . 4982 1 976 . 1 1 87 87 ASN HB2 H 1 2.54 0.02 . 2 . . . . . . . . 4982 1 977 . 1 1 87 87 ASN HB3 H 1 1.75 0.02 . 2 . . . . . . . . 4982 1 978 . 1 1 87 87 ASN C C 13 176.9 0.05 . 1 . . . . . . . . 4982 1 979 . 1 1 88 88 ASN N N 15 117.3 0.05 . 1 . . . . . . . . 4982 1 980 . 1 1 88 88 ASN H H 1 8.50 0.02 . 1 . . . . . . . . 4982 1 981 . 1 1 88 88 ASN CA C 13 55.9 0.05 . 1 . . . . . . . . 4982 1 982 . 1 1 88 88 ASN HA H 1 4.42 0.02 . 1 . . . . . . . . 4982 1 983 . 1 1 88 88 ASN CB C 13 37.8 0.05 . 1 . . . . . . . . 4982 1 984 . 1 1 88 88 ASN HB2 H 1 2.92 0.02 . 1 . . . . . . . . 4982 1 985 . 1 1 88 88 ASN HB3 H 1 2.92 0.02 . 1 . . . . . . . . 4982 1 986 . 1 1 88 88 ASN C C 13 176.8 0.05 . 1 . . . . . . . . 4982 1 987 . 1 1 89 89 PHE N N 15 118.9 0.05 . 1 . . . . . . . . 4982 1 988 . 1 1 89 89 PHE H H 1 7.96 0.02 . 1 . . . . . . . . 4982 1 989 . 1 1 89 89 PHE CA C 13 60.0 0.05 . 1 . . . . . . . . 4982 1 990 . 1 1 89 89 PHE HA H 1 4.44 0.02 . 1 . . . . . . . . 4982 1 991 . 1 1 89 89 PHE CB C 13 39.8 0.05 . 1 . . . . . . . . 4982 1 992 . 1 1 89 89 PHE HB2 H 1 3.09 0.02 . 1 . . . . . . . . 4982 1 993 . 1 1 89 89 PHE HB3 H 1 3.09 0.02 . 1 . . . . . . . . 4982 1 994 . 1 1 89 89 PHE C C 13 177.0 0.05 . 1 . . . . . . . . 4982 1 995 . 1 1 90 90 PHE N N 15 115.2 0.05 . 1 . . . . . . . . 4982 1 996 . 1 1 90 90 PHE H H 1 7.99 0.02 . 1 . . . . . . . . 4982 1 997 . 1 1 90 90 PHE CA C 13 59.9 0.05 . 1 . . . . . . . . 4982 1 998 . 1 1 90 90 PHE HA H 1 4.29 0.02 . 1 . . . . . . . . 4982 1 999 . 1 1 90 90 PHE CB C 13 40.5 0.05 . 1 . . . . . . . . 4982 1 1000 . 1 1 90 90 PHE HB2 H 1 2.89 0.02 . 2 . . . . . . . . 4982 1 1001 . 1 1 90 90 PHE HB3 H 1 2.69 0.02 . 2 . . . . . . . . 4982 1 1002 . 1 1 90 90 PHE C C 13 177.2 0.05 . 1 . . . . . . . . 4982 1 1003 . 1 1 91 91 TRP N N 15 117.9 0.05 . 1 . . . . . . . . 4982 1 1004 . 1 1 91 91 TRP H H 1 8.34 0.02 . 1 . . . . . . . . 4982 1 1005 . 1 1 91 91 TRP CA C 13 58.5 0.05 . 1 . . . . . . . . 4982 1 1006 . 1 1 91 91 TRP HA H 1 4.56 0.02 . 1 . . . . . . . . 4982 1 1007 . 1 1 91 91 TRP CB C 13 30.1 0.05 . 1 . . . . . . . . 4982 1 1008 . 1 1 91 91 TRP HB2 H 1 2.73 0.02 . 1 . . . . . . . . 4982 1 1009 . 1 1 91 91 TRP HB3 H 1 2.73 0.02 . 1 . . . . . . . . 4982 1 1010 . 1 1 91 91 TRP C C 13 176.6 0.05 . 1 . . . . . . . . 4982 1 1011 . 1 1 92 92 GLU N N 15 120.2 0.05 . 1 . . . . . . . . 4982 1 1012 . 1 1 92 92 GLU H H 1 7.93 0.02 . 1 . . . . . . . . 4982 1 1013 . 1 1 92 92 GLU CA C 13 57.1 0.05 . 1 . . . . . . . . 4982 1 1014 . 1 1 92 92 GLU HA H 1 4.52 0.02 . 1 . . . . . . . . 4982 1 1015 . 1 1 92 92 GLU CB C 13 30.3 0.05 . 1 . . . . . . . . 4982 1 1016 . 1 1 92 92 GLU HB2 H 1 2.26 0.02 . 1 . . . . . . . . 4982 1 1017 . 1 1 92 92 GLU HB3 H 1 2.26 0.02 . 1 . . . . . . . . 4982 1 1018 . 1 1 92 92 GLU CG C 13 36.4 0.05 . 1 . . . . . . . . 4982 1 1019 . 1 1 92 92 GLU HG2 H 1 2.29 0.02 . 1 . . . . . . . . 4982 1 1020 . 1 1 92 92 GLU HG3 H 1 2.29 0.02 . 1 . . . . . . . . 4982 1 1021 . 1 1 92 92 GLU C C 13 176.2 0.05 . 1 . . . . . . . . 4982 1 1022 . 1 1 93 93 ASN N N 15 119.0 0.05 . 1 . . . . . . . . 4982 1 1023 . 1 1 93 93 ASN H H 1 8.24 0.02 . 1 . . . . . . . . 4982 1 1024 . 1 1 93 93 ASN CA C 13 53.4 0.05 . 1 . . . . . . . . 4982 1 1025 . 1 1 93 93 ASN HA H 1 4.79 0.02 . 1 . . . . . . . . 4982 1 1026 . 1 1 93 93 ASN CB C 13 39.4 0.05 . 1 . . . . . . . . 4982 1 1027 . 1 1 93 93 ASN HB2 H 1 2.83 0.02 . 2 . . . . . . . . 4982 1 1028 . 1 1 93 93 ASN HB3 H 1 2.68 0.02 . 2 . . . . . . . . 4982 1 1029 . 1 1 93 93 ASN C C 13 174.4 0.05 . 1 . . . . . . . . 4982 1 1030 . 1 1 94 94 SER N N 15 121.2 0.05 . 1 . . . . . . . . 4982 1 1031 . 1 1 94 94 SER H H 1 7.81 0.02 . 1 . . . . . . . . 4982 1 1032 . 1 1 94 94 SER C C 13 178.7 0.05 . 1 . . . . . . . . 4982 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 4982 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 $sample_1 . 4982 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 SER N N 15 117.6 0.05 . 1 . . . . . . . . 4982 2 2 . 1 1 3 3 SER H H 1 8.80 0.02 . 1 . . . . . . . . 4982 2 3 . 1 1 3 3 SER CA C 13 57.9 0.05 . 1 . . . . . . . . 4982 2 4 . 1 1 3 3 SER HA H 1 4.73 0.02 . 1 . . . . . . . . 4982 2 5 . 1 1 3 3 SER CB C 13 64.9 0.05 . 1 . . . . . . . . 4982 2 6 . 1 1 3 3 SER HB2 H 1 4.46 0.02 . 2 . . . . . . . . 4982 2 7 . 1 1 3 3 SER HB3 H 1 4.15 0.02 . 2 . . . . . . . . 4982 2 8 . 1 1 3 3 SER C C 13 175.6 0.05 . 1 . . . . . . . . 4982 2 9 . 1 1 4 4 GLU N N 15 125.0 0.05 . 1 . . . . . . . . 4982 2 10 . 1 1 4 4 GLU H H 1 9.20 0.02 . 1 . . . . . . . . 4982 2 11 . 1 1 4 4 GLU CA C 13 60.7 0.05 . 1 . . . . . . . . 4982 2 12 . 1 1 4 4 GLU HA H 1 4.14 0.02 . 1 . . . . . . . . 4982 2 13 . 1 1 4 4 GLU CB C 13 29.9 0.05 . 1 . . . . . . . . 4982 2 14 . 1 1 4 4 GLU HB2 H 1 2.07 0.02 . 1 . . . . . . . . 4982 2 15 . 1 1 4 4 GLU HB3 H 1 2.07 0.02 . 1 . . . . . . . . 4982 2 16 . 1 1 4 4 GLU CG C 13 37.3 0.05 . 1 . . . . . . . . 4982 2 17 . 1 1 4 4 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 4982 2 18 . 1 1 4 4 GLU HG3 H 1 2.38 0.02 . 1 . . . . . . . . 4982 2 19 . 1 1 4 4 GLU C C 13 178.9 0.05 . 1 . . . . . . . . 4982 2 20 . 1 1 5 5 LEU N N 15 119.6 0.05 . 1 . . . . . . . . 4982 2 21 . 1 1 5 5 LEU H H 1 8.95 0.02 . 1 . . . . . . . . 4982 2 22 . 1 1 5 5 LEU CA C 13 58.4 0.05 . 1 . . . . . . . . 4982 2 23 . 1 1 5 5 LEU HA H 1 4.04 0.02 . 1 . . . . . . . . 4982 2 24 . 1 1 5 5 LEU CB C 13 42.3 0.05 . 1 . . . . . . . . 4982 2 25 . 1 1 5 5 LEU HB2 H 1 1.61 0.02 . 1 . . . . . . . . 4982 2 26 . 1 1 5 5 LEU HB3 H 1 1.61 0.02 . 1 . . . . . . . . 4982 2 27 . 1 1 5 5 LEU CG C 13 24.4 0.05 . 1 . . . . . . . . 4982 2 28 . 1 1 5 5 LEU HG H 1 1.58 0.02 . 1 . . . . . . . . 4982 2 29 . 1 1 5 5 LEU CD1 C 13 23.9 0.05 . 1 . . . . . . . . 4982 2 30 . 1 1 5 5 LEU HD11 H 1 0.83 0.02 . 1 . . . . . . . . 4982 2 31 . 1 1 5 5 LEU HD12 H 1 0.83 0.02 . 1 . . . . . . . . 4982 2 32 . 1 1 5 5 LEU HD13 H 1 0.83 0.02 . 1 . . . . . . . . 4982 2 33 . 1 1 5 5 LEU HD21 H 1 0.83 0.02 . 1 . . . . . . . . 4982 2 34 . 1 1 5 5 LEU HD22 H 1 0.83 0.02 . 1 . . . . . . . . 4982 2 35 . 1 1 5 5 LEU HD23 H 1 0.83 0.02 . 1 . . . . . . . . 4982 2 36 . 1 1 5 5 LEU C C 13 178.3 0.05 . 1 . . . . . . . . 4982 2 37 . 1 1 6 6 GLU N N 15 118.5 0.05 . 1 . . . . . . . . 4982 2 38 . 1 1 6 6 GLU H H 1 8.08 0.02 . 1 . . . . . . . . 4982 2 39 . 1 1 6 6 GLU CA C 13 60.2 0.05 . 1 . . . . . . . . 4982 2 40 . 1 1 6 6 GLU HA H 1 3.78 0.02 . 1 . . . . . . . . 4982 2 41 . 1 1 6 6 GLU CB C 13 30.3 0.05 . 1 . . . . . . . . 4982 2 42 . 1 1 6 6 GLU CG C 13 37.3 0.05 . 1 . . . . . . . . 4982 2 43 . 1 1 6 6 GLU HG2 H 1 2.27 0.02 . 1 . . . . . . . . 4982 2 44 . 1 1 6 6 GLU HG3 H 1 2.27 0.02 . 1 . . . . . . . . 4982 2 45 . 1 1 6 6 GLU C C 13 178.4 0.05 . 1 . . . . . . . . 4982 2 46 . 1 1 7 7 THR N N 15 114.2 0.05 . 1 . . . . . . . . 4982 2 47 . 1 1 7 7 THR H H 1 8.15 0.02 . 1 . . . . . . . . 4982 2 48 . 1 1 7 7 THR CA C 13 66.6 0.05 . 1 . . . . . . . . 4982 2 49 . 1 1 7 7 THR HA H 1 4.00 0.02 . 1 . . . . . . . . 4982 2 50 . 1 1 7 7 THR CB C 13 69.0 0.05 . 1 . . . . . . . . 4982 2 51 . 1 1 7 7 THR HB H 1 4.35 0.02 . 1 . . . . . . . . 4982 2 52 . 1 1 7 7 THR HG21 H 1 1.26 0.02 . 1 . . . . . . . . 4982 2 53 . 1 1 7 7 THR HG22 H 1 1.26 0.02 . 1 . . . . . . . . 4982 2 54 . 1 1 7 7 THR HG23 H 1 1.26 0.02 . 1 . . . . . . . . 4982 2 55 . 1 1 7 7 THR CG2 C 13 21.4 0.05 . 1 . . . . . . . . 4982 2 56 . 1 1 7 7 THR C C 13 177.0 0.05 . 1 . . . . . . . . 4982 2 57 . 1 1 41 41 GLU N N 15 119.7 0.05 . 1 . . . . . . . . 4982 2 58 . 1 1 41 41 GLU H H 1 8.65 0.02 . 1 . . . . . . . . 4982 2 59 . 1 1 41 41 GLU CA C 13 58.7 0.05 . 1 . . . . . . . . 4982 2 60 . 1 1 41 41 GLU HA H 1 4.37 0.02 . 1 . . . . . . . . 4982 2 61 . 1 1 41 41 GLU CB C 13 31.2 0.05 . 1 . . . . . . . . 4982 2 62 . 1 1 41 41 GLU HB2 H 1 2.27 0.02 . 1 . . . . . . . . 4982 2 63 . 1 1 41 41 GLU HB3 H 1 2.27 0.02 . 1 . . . . . . . . 4982 2 64 . 1 1 41 41 GLU CG C 13 36.7 0.05 . 1 . . . . . . . . 4982 2 65 . 1 1 41 41 GLU HG2 H 1 2.54 0.02 . 1 . . . . . . . . 4982 2 66 . 1 1 41 41 GLU HG3 H 1 2.54 0.02 . 1 . . . . . . . . 4982 2 67 . 1 1 41 41 GLU C C 13 178.2 0.05 . 1 . . . . . . . . 4982 2 68 . 1 1 42 42 LEU N N 15 118.1 0.05 . 1 . . . . . . . . 4982 2 69 . 1 1 42 42 LEU H H 1 8.25 0.02 . 1 . . . . . . . . 4982 2 70 . 1 1 42 42 LEU CA C 13 53.1 0.05 . 1 . . . . . . . . 4982 2 71 . 1 1 42 42 LEU HA H 1 5.12 0.02 . 1 . . . . . . . . 4982 2 72 . 1 1 42 42 LEU CB C 13 42.1 0.05 . 1 . . . . . . . . 4982 2 73 . 1 1 42 42 LEU HB2 H 1 1.98 0.02 . 1 . . . . . . . . 4982 2 74 . 1 1 42 42 LEU HB3 H 1 1.98 0.02 . 1 . . . . . . . . 4982 2 75 . 1 1 42 42 LEU CG C 13 26.7 0.05 . 1 . . . . . . . . 4982 2 76 . 1 1 42 42 LEU HG H 1 1.62 0.02 . 1 . . . . . . . . 4982 2 77 . 1 1 42 42 LEU CD1 C 13 23.9 0.05 . 1 . . . . . . . . 4982 2 78 . 1 1 42 42 LEU CD2 C 13 23.4 0.05 . 1 . . . . . . . . 4982 2 79 . 1 1 42 42 LEU HD11 H 1 0.86 0.02 . 1 . . . . . . . . 4982 2 80 . 1 1 42 42 LEU HD12 H 1 0.86 0.02 . 1 . . . . . . . . 4982 2 81 . 1 1 42 42 LEU HD13 H 1 0.86 0.02 . 1 . . . . . . . . 4982 2 82 . 1 1 42 42 LEU HD21 H 1 0.86 0.02 . 1 . . . . . . . . 4982 2 83 . 1 1 42 42 LEU HD22 H 1 0.86 0.02 . 1 . . . . . . . . 4982 2 84 . 1 1 42 42 LEU HD23 H 1 0.86 0.02 . 1 . . . . . . . . 4982 2 85 . 1 1 42 42 LEU C C 13 177.0 0.05 . 1 . . . . . . . . 4982 2 86 . 1 1 44 44 GLY N N 15 109.5 0.05 . 1 . . . . . . . . 4982 2 87 . 1 1 44 44 GLY H H 1 8.69 0.02 . 1 . . . . . . . . 4982 2 88 . 1 1 44 44 GLY CA C 13 47.3 0.05 . 1 . . . . . . . . 4982 2 89 . 1 1 44 44 GLY HA2 H 1 3.95 0.02 . 1 . . . . . . . . 4982 2 90 . 1 1 44 44 GLY HA3 H 1 3.95 0.02 . 1 . . . . . . . . 4982 2 91 . 1 1 44 44 GLY C C 13 176.5 0.05 . 1 . . . . . . . . 4982 2 stop_ save_ save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 4982 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 $sample_1 . 4982 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 GLU N N 15 124.9 0.05 . 1 . . . . . . . . 4982 3 2 . 1 1 4 4 GLU H H 1 9.18 0.02 . 1 . . . . . . . . 4982 3 3 . 1 1 4 4 GLU CA C 13 60.7 0.05 . 1 . . . . . . . . 4982 3 4 . 1 1 4 4 GLU HA H 1 4.14 0.02 . 1 . . . . . . . . 4982 3 5 . 1 1 4 4 GLU CB C 13 29.9 0.05 . 1 . . . . . . . . 4982 3 6 . 1 1 4 4 GLU HB2 H 1 2.07 0.02 . 1 . . . . . . . . 4982 3 7 . 1 1 4 4 GLU HB3 H 1 2.07 0.02 . 1 . . . . . . . . 4982 3 8 . 1 1 4 4 GLU CG C 13 37.3 0.05 . 1 . . . . . . . . 4982 3 9 . 1 1 4 4 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 4982 3 10 . 1 1 4 4 GLU HG3 H 1 2.38 0.02 . 1 . . . . . . . . 4982 3 11 . 1 1 4 4 GLU C C 13 178.9 0.05 . 1 . . . . . . . . 4982 3 12 . 1 1 7 7 THR N N 15 114.0 0.05 . 1 . . . . . . . . 4982 3 13 . 1 1 7 7 THR H H 1 8.12 0.02 . 1 . . . . . . . . 4982 3 14 . 1 1 7 7 THR CA C 13 66.6 0.05 . 1 . . . . . . . . 4982 3 15 . 1 1 7 7 THR HA H 1 4.00 0.02 . 1 . . . . . . . . 4982 3 16 . 1 1 7 7 THR CB C 13 69.0 0.05 . 1 . . . . . . . . 4982 3 17 . 1 1 7 7 THR HB H 1 4.35 0.02 . 1 . . . . . . . . 4982 3 18 . 1 1 7 7 THR HG21 H 1 1.26 0.02 . 1 . . . . . . . . 4982 3 19 . 1 1 7 7 THR HG22 H 1 1.26 0.02 . 1 . . . . . . . . 4982 3 20 . 1 1 7 7 THR HG23 H 1 1.26 0.02 . 1 . . . . . . . . 4982 3 21 . 1 1 7 7 THR CG2 C 13 21.4 0.05 . 1 . . . . . . . . 4982 3 22 . 1 1 7 7 THR C C 13 177.0 0.05 . 1 . . . . . . . . 4982 3 stop_ save_