data_5328 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5328 _Entry.Title ; Solution NMR structure of the BRCT domain from Thermus thermophilus DNA ligase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-03-19 _Entry.Accession_date 2002-03-20 _Entry.Last_release_date 2006-04-06 _Entry.Original_release_date 2006-04-06 _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 'NorthEast Structural Genomics Consortium (NESG) target WR64Tt.' _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 Gurmukh Sahota . S. . 5328 2 Bonnie Dixon . L. . 5328 3 Yuanpeng Huang . . . 5328 4 James Aramini . M. . 5328 5 Aneerban Bhattacharya . . . 5328 6 Daniel Monleon . . . 5328 7 Gurla Swapna . V.T. . 5328 8 Cuifeng Yin . . . 5328 9 Steve Anderson . . . 5328 10 Roberto Tejero . . . 5328 11 Gaetano Montelione . T. . 5328 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5328 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 370 5328 '1H chemical shifts' 555 5328 '15N chemical shifts' 87 5328 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-06 2002-03-19 original author . 5328 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5328 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR structure of the BRCT domain from Thermus thermophilus DNA ligase' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _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 . 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 Gurmukh Sahota . S. . 5328 1 2 Bonnie Dixon . L. . 5328 1 3 Yuanpeng Huang . . . 5328 1 4 James Aramini . M. . 5328 1 5 Aneerban Bhattacharya . . . 5328 1 6 Daniel Monleon . . . 5328 1 7 Gurla Swapna . V.T. . 5328 1 8 Cuifeng Yin . . . 5328 1 9 Steve Anderson . . . 5328 1 10 Gaetano Montelione . T. . 5328 1 11 Roberto Tejero . . . 5328 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 5328 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. J. Biomol. NMR 6, 277-293, (1995). ; _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Delaglio F. . . 5328 2 2 S. Grzesiek S. . . 5328 2 3 'G. W.' Vuister G. W. . 5328 2 4 G. Zhu G. . . 5328 2 5 J. Pfeifer J. . . 5328 2 6 A. Bax A. . . 5328 2 stop_ save_ save_ref-2 _Citation.Sf_category citations _Citation.Sf_framecode ref-2 _Citation.Entry_ID 5328 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9217263 _Citation.Full_citation ; Zimmerman, D. E., Kulikowski, C. A., Huang, Y., Feng, W., Tashiro, M., Shimotakahara, S., Chien, C. Y., Powers, R., and Montelione, G. T. J. Mol. Biol. 269, 592-610, (1997). ; _Citation.Title 'Automated analysis of protein NMR assignments using methods from artificial intelligence.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 269 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 592 _Citation.Page_last 610 _Citation.Year 1997 _Citation.Details ; An expert system for determining resonance assignments from NMR spectra of proteins is described. Given the amino acid sequence, a two-dimensional 15N-1H heteronuclear correlation spectrum and seven to eight three-dimensional triple-resonance NMR spectra for seven proteins, AUTOASSIGN obtained an average of 98% of sequence-specific spin-system assignments with an error rate of less than 0.5%. Execution times on a Sparc 10 workstation varied from 16 seconds for smaller proteins with simple spectra to one to nine minutes for medium size proteins exhibiting numerous extra spin systems attributed to conformational isomerization. AUTOASSIGN combines symbolic constraint satisfaction methods with a domain-specific knowledge base to exploit the logical structure of the sequential assignment problem, the specific features of the various NMR experiments, and the expected chemical shift frequencies of different amino acids. The current implementation specializes in the analysis of data derived from the most sensitive of the currently available triple-resonance experiments. Potential extensions of the system for analysis of additional types of protein NMR data are also discussed. ; 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. E.' Zimmerman D. E. . 5328 3 2 'C. A.' Kulikowski C. A. . 5328 3 3 Y. Huang Y. . . 5328 3 4 W. Feng W. . . 5328 3 5 M. Tashiro M. . . 5328 3 6 S. Shimotakahara S. . . 5328 3 7 C. Chien C. . . 5328 3 8 R. Powers R. . . 5328 3 9 'G. T.' Montelione G. T. . 5328 3 stop_ save_ save_ref-3 _Citation.Sf_category citations _Citation.Sf_framecode ref-3 _Citation.Entry_ID 5328 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11462827 _Citation.Full_citation ; Moseley, H.N., Monleon, D., Montelione, G.T. Methods Enzymol, 339, 91-108, (2001). ; _Citation.Title 'Automatic determination of protein backbone resonance assignments from triple resonance nuclear magnetic resonance data.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Meth. Enzymol.' _Citation.Journal_name_full 'Methods in enzymology' _Citation.Journal_volume 339 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0076-6879 _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 91 _Citation.Page_last 108 _Citation.Year 2001 _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 'H. N.' Moseley H. N. . 5328 4 2 D. Monleon D. . . 5328 4 3 'G. T.' Montelione G. T. . 5328 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_abbreviation_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_abbreviation_1 _Assembly.Entry_ID 5328 _Assembly.ID 1 _Assembly.Name 'DNA Ligase BRCT domain' _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 'not present' _Assembly.Molecular_mass 10013 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5328 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 BRCT 1 $BRCT . . . native . . . . . 5328 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DNA Ligase BRCT domain' system 5328 1 BRCT abbreviation 5328 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'BRCT is mostly found in cell cycle regulation and DNA repair proteins' 5328 1 'BRCT is probably a protein-protein interaction domain' 5328 1 'Transcriptional activator' 5328 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BRCT _Entity.Sf_category entity _Entity.Sf_framecode BRCT _Entity.Entry_ID 5328 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA Ligase Thermus Thermophilus BRCT' _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 ; MEKGGEALKGLTFVITGELS RPREEVKALLRRLGAKVTDS VSRKTSYLVVGENPGSKLEK ARALGVPTLTEEELYRLLEA RTGKKAEELVGS ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10013 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Methionine starting sequence Residues 588-676 including BRCT domain (588-676) Rinally a Glycine and Serine. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1L7B . "Solution Nmr Structure Of Brct Domain Of T. Thermophilus: Northeast Structural Genomics Consortium Target Wr64tt" . . . . . 100.00 92 100.00 100.00 9.75e-54 . . . . 5328 1 2 no DBJ BAD70920 . "DNA ligase [NAD+] [Thermus thermophilus HB8]" . . . . . 96.74 676 100.00 100.00 2.21e-46 . . . . 5328 1 3 no GB AAA27486 . "DNA ligase [Thermus thermophilus HB8]" . . . . . 96.74 676 100.00 100.00 2.21e-46 . . . . 5328 1 4 no GB AAA27487 . "DNA ligase [Thermus thermophilus HB8]" . . . . . 96.74 676 100.00 100.00 2.21e-46 . . . . 5328 1 5 no GB AAS81080 . "NAD-dependent DNA ligase [Thermus thermophilus HB27]" . . . . . 96.74 676 100.00 100.00 1.80e-46 . . . . 5328 1 6 no GB AEG33516 . "DNA ligase [Thermus thermophilus SG0.5JP17-16]" . . . . . 96.74 676 98.88 98.88 7.80e-46 . . . . 5328 1 7 no GB AFH38862 . "DNA ligase, NAD-dependent [Thermus thermophilus JL-18]" . . . . . 96.74 676 100.00 100.00 2.25e-46 . . . . 5328 1 8 no PIR A40363 . "DNA ligase (NAD) (EC 6.5.1.2) - Thermus aquaticus" . . . . . 96.74 676 100.00 100.00 2.21e-46 . . . . 5328 1 9 no REF WP_008632525 . "NAD-dependent DNA ligase LigA [Thermus sp. RL]" . . . . . 96.74 673 97.75 98.88 1.93e-45 . . . . 5328 1 10 no REF WP_011173171 . "NAD-dependent DNA ligase LigA [Thermus thermophilus]" . . . . . 96.74 676 100.00 100.00 1.80e-46 . . . . 5328 1 11 no REF WP_011228436 . "NAD-dependent DNA ligase LigA [Thermus thermophilus]" . . . . . 96.74 676 100.00 100.00 2.21e-46 . . . . 5328 1 12 no REF WP_014510389 . "NAD-dependent DNA ligase LigA [Thermus thermophilus]" . . . . . 96.74 676 98.88 98.88 7.80e-46 . . . . 5328 1 13 no REF WP_014629535 . "NAD-dependent DNA ligase LigA [Thermus thermophilus]" . . . . . 96.74 676 100.00 100.00 2.25e-46 . . . . 5328 1 14 no SP P26996 . "RecName: Full=DNA ligase; AltName: Full=Polydeoxyribonucleotide synthase [NAD(+)]; AltName: Full=Tth DNA ligase [Thermus thermo" . . . . . 96.74 676 100.00 100.00 2.21e-46 . . . . 5328 1 15 no SP Q72JN8 . "RecName: Full=DNA ligase; AltName: Full=Polydeoxyribonucleotide synthase [Thermus thermophilus HB27]" . . . . . 96.74 676 100.00 100.00 1.80e-46 . . . . 5328 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA Ligase Thermus Thermophilus BRCT' common 5328 1 BRCT abbreviation 5328 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 . MET . 5328 1 2 . GLU . 5328 1 3 . LYS . 5328 1 4 . GLY . 5328 1 5 . GLY . 5328 1 6 . GLU . 5328 1 7 . ALA . 5328 1 8 . LEU . 5328 1 9 . LYS . 5328 1 10 . GLY . 5328 1 11 . LEU . 5328 1 12 . THR . 5328 1 13 . PHE . 5328 1 14 . VAL . 5328 1 15 . ILE . 5328 1 16 . THR . 5328 1 17 . GLY . 5328 1 18 . GLU . 5328 1 19 . LEU . 5328 1 20 . SER . 5328 1 21 . ARG . 5328 1 22 . PRO . 5328 1 23 . ARG . 5328 1 24 . GLU . 5328 1 25 . GLU . 5328 1 26 . VAL . 5328 1 27 . LYS . 5328 1 28 . ALA . 5328 1 29 . LEU . 5328 1 30 . LEU . 5328 1 31 . ARG . 5328 1 32 . ARG . 5328 1 33 . LEU . 5328 1 34 . GLY . 5328 1 35 . ALA . 5328 1 36 . LYS . 5328 1 37 . VAL . 5328 1 38 . THR . 5328 1 39 . ASP . 5328 1 40 . SER . 5328 1 41 . VAL . 5328 1 42 . SER . 5328 1 43 . ARG . 5328 1 44 . LYS . 5328 1 45 . THR . 5328 1 46 . SER . 5328 1 47 . TYR . 5328 1 48 . LEU . 5328 1 49 . VAL . 5328 1 50 . VAL . 5328 1 51 . GLY . 5328 1 52 . GLU . 5328 1 53 . ASN . 5328 1 54 . PRO . 5328 1 55 . GLY . 5328 1 56 . SER . 5328 1 57 . LYS . 5328 1 58 . LEU . 5328 1 59 . GLU . 5328 1 60 . LYS . 5328 1 61 . ALA . 5328 1 62 . ARG . 5328 1 63 . ALA . 5328 1 64 . LEU . 5328 1 65 . GLY . 5328 1 66 . VAL . 5328 1 67 . PRO . 5328 1 68 . THR . 5328 1 69 . LEU . 5328 1 70 . THR . 5328 1 71 . GLU . 5328 1 72 . GLU . 5328 1 73 . GLU . 5328 1 74 . LEU . 5328 1 75 . TYR . 5328 1 76 . ARG . 5328 1 77 . LEU . 5328 1 78 . LEU . 5328 1 79 . GLU . 5328 1 80 . ALA . 5328 1 81 . ARG . 5328 1 82 . THR . 5328 1 83 . GLY . 5328 1 84 . LYS . 5328 1 85 . LYS . 5328 1 86 . ALA . 5328 1 87 . GLU . 5328 1 88 . GLU . 5328 1 89 . LEU . 5328 1 90 . VAL . 5328 1 91 . GLY . 5328 1 92 . SER . 5328 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 5328 1 . GLU 2 2 5328 1 . LYS 3 3 5328 1 . GLY 4 4 5328 1 . GLY 5 5 5328 1 . GLU 6 6 5328 1 . ALA 7 7 5328 1 . LEU 8 8 5328 1 . LYS 9 9 5328 1 . GLY 10 10 5328 1 . LEU 11 11 5328 1 . THR 12 12 5328 1 . PHE 13 13 5328 1 . VAL 14 14 5328 1 . ILE 15 15 5328 1 . THR 16 16 5328 1 . GLY 17 17 5328 1 . GLU 18 18 5328 1 . LEU 19 19 5328 1 . SER 20 20 5328 1 . ARG 21 21 5328 1 . PRO 22 22 5328 1 . ARG 23 23 5328 1 . GLU 24 24 5328 1 . GLU 25 25 5328 1 . VAL 26 26 5328 1 . LYS 27 27 5328 1 . ALA 28 28 5328 1 . LEU 29 29 5328 1 . LEU 30 30 5328 1 . ARG 31 31 5328 1 . ARG 32 32 5328 1 . LEU 33 33 5328 1 . GLY 34 34 5328 1 . ALA 35 35 5328 1 . LYS 36 36 5328 1 . VAL 37 37 5328 1 . THR 38 38 5328 1 . ASP 39 39 5328 1 . SER 40 40 5328 1 . VAL 41 41 5328 1 . SER 42 42 5328 1 . ARG 43 43 5328 1 . LYS 44 44 5328 1 . THR 45 45 5328 1 . SER 46 46 5328 1 . TYR 47 47 5328 1 . LEU 48 48 5328 1 . VAL 49 49 5328 1 . VAL 50 50 5328 1 . GLY 51 51 5328 1 . GLU 52 52 5328 1 . ASN 53 53 5328 1 . PRO 54 54 5328 1 . GLY 55 55 5328 1 . SER 56 56 5328 1 . LYS 57 57 5328 1 . LEU 58 58 5328 1 . GLU 59 59 5328 1 . LYS 60 60 5328 1 . ALA 61 61 5328 1 . ARG 62 62 5328 1 . ALA 63 63 5328 1 . LEU 64 64 5328 1 . GLY 65 65 5328 1 . VAL 66 66 5328 1 . PRO 67 67 5328 1 . THR 68 68 5328 1 . LEU 69 69 5328 1 . THR 70 70 5328 1 . GLU 71 71 5328 1 . GLU 72 72 5328 1 . GLU 73 73 5328 1 . LEU 74 74 5328 1 . TYR 75 75 5328 1 . ARG 76 76 5328 1 . LEU 77 77 5328 1 . LEU 78 78 5328 1 . GLU 79 79 5328 1 . ALA 80 80 5328 1 . ARG 81 81 5328 1 . THR 82 82 5328 1 . GLY 83 83 5328 1 . LYS 84 84 5328 1 . LYS 85 85 5328 1 . ALA 86 86 5328 1 . GLU 87 87 5328 1 . GLU 88 88 5328 1 . LEU 89 89 5328 1 . VAL 90 90 5328 1 . GLY 91 91 5328 1 . SER 92 92 5328 1 stop_ save_ #################### # Natural source # #################### save_natural_source_BRCT.BLD.1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_BRCT.BLD.1 _Entity_natural_src_list.Entry_ID 5328 _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 $BRCT . 274 organism . 'Thermus thermophilus' 'T. thermophilus' . . Eubacteria Monera Thermus thermophilus . . . . . . . . . . . . . . . . . . . . . 5328 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_BRCT.BLD.1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_BRCT.BLD.1 _Entity_experimental_src_list.Entry_ID 5328 _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 $BRCT . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET15b . . . . . . 5328 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5328 _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 'DNA Ligase Thermus Thermophilus BRCT' '[U-99% 13C; U-99% 15N]' . . 1 $BRCT . . 1.3 . . mM . . . . 5328 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5328 _Sample.ID 2 _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 'DNA Ligase Thermus Thermophilus BRCT' '[U-99% 15N]' . . 1 $BRCT . . 1.3 . . mM . . . . 5328 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 5328 _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 6.2 . pH 5328 1 temperature 293 . K 5328 1 pressure 1 . atm 5328 1 stop_ save_ ############################# # Purity of the molecules # ############################# save_molecule_purity_list _Entity_purity_list.Sf_category molecule_purity _Entity_purity_list.Sf_framecode molecule_purity_list _Entity_purity_list.Entry_ID 5328 _Entity_purity_list.ID 1 _Entity_purity_list.Details . loop_ _Entity_purity.ID _Entity_purity.Sample_ID _Entity_purity.Sample_label _Entity_purity.Entity_ID _Entity_purity.Entity_label _Entity_purity.Val _Entity_purity.Val_units _Entity_purity.Measurement_method _Entity_purity.Details _Entity_purity.Entry_ID _Entity_purity.Entity_purity_list_ID 1 1 $sample_1 1 $BRCT 97 % 'SDS gel electrophoresis' . 5328 1 2 2 $sample_2 1 $BRCT 97 % 'SDS gel electrophoresis' . 5328 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5328 _Software.ID 1 _Software.Name VNMR6.1B _Software.Version 6.1B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 5328 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5328 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5328 _Software.ID 2 _Software.Name NMRPipe _Software.Version 97.231.15.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'NIH Protein NMR Group' . http://spin.niddk.nih.gov/bax/software/NMRPipe/NMRPipe.html 5328 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 5328 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 5328 2 stop_ save_ save_sparky _Software.Sf_category software _Software.Sf_framecode sparky _Software.Entry_ID 5328 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.91 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 5328 3 stop_ save_ save_autoassign _Software.Sf_category software _Software.Sf_framecode autoassign _Software.Entry_ID 5328 _Software.ID 4 _Software.Name AutoAssign _Software.Version 1.7.6 _Software.Details 'Please see references in $ref-2 and $ref-3.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Montelione . http://www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html 5328 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated backbone 1H, 13C and 15N assignments' 5328 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5328 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'UNITY Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5328 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'UNITY Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5328 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'UNITY Inova' . 500 . . . 5328 1 2 spectrometer_2 Varian 'UNITY Inova' . 600 . . . 5328 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 5328 _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 H_COTOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 2 HBHA(CBCACO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 3 '13C-edited NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 4 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 5 C_CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 6 C_CBCANH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 7 NH_HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 8 NH_HSQC . . . . . . . . . . . 2 $sample_2 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 9 H_CABB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 10 C_COBB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 11 HACACOCANH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 12 H_COBB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 13 C_COTOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5328 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5328 _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 0.0 internal direct 1.000000000 . . . . . . . . . 5328 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5328 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5328 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_BRCT _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_BRCT _Assigned_chem_shift_list.Entry_ID 5328 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 5328 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $autoassign . . 5328 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LYS CG C 13 24.8 0.35 . 1 . . . . . . . . 5328 1 2 . 1 1 3 3 LYS HB2 H 1 1.767 0.02 . 1 . . . . . . . . 5328 1 3 . 1 1 3 3 LYS HB3 H 1 1.767 0.02 . 1 . . . . . . . . 5328 1 4 . 1 1 3 3 LYS C C 13 177.9 0.35 . 1 . . . . . . . . 5328 1 5 . 1 1 3 3 LYS HA H 1 4.25 0.02 . 1 . . . . . . . . 5328 1 6 . 1 1 3 3 LYS HE2 H 1 2.992 0.02 . 1 . . . . . . . . 5328 1 7 . 1 1 3 3 LYS CA C 13 56.8 0.35 . 1 . . . . . . . . 5328 1 8 . 1 1 3 3 LYS HE3 H 1 2.992 0.02 . 1 . . . . . . . . 5328 1 9 . 1 1 3 3 LYS CB C 13 32.8 0.35 . 1 . . . . . . . . 5328 1 10 . 1 1 3 3 LYS HG2 H 1 1.36 0.02 . 1 . . . . . . . . 5328 1 11 . 1 1 3 3 LYS CD C 13 28.6 0.35 . 1 . . . . . . . . 5328 1 12 . 1 1 3 3 LYS HG3 H 1 1.36 0.02 . 1 . . . . . . . . 5328 1 13 . 1 1 3 3 LYS CE C 13 42.1 0.35 . 1 . . . . . . . . 5328 1 14 . 1 1 4 4 GLY N N 15 110.958 0.25 . 1 . . . . . . . . 5328 1 15 . 1 1 4 4 GLY HA2 H 1 3.93 0.02 . 1 . . . . . . . . 5328 1 16 . 1 1 4 4 GLY H H 1 8.636 0.02 . 1 . . . . . . . . 5328 1 17 . 1 1 4 4 GLY HA3 H 1 3.93 0.02 . 1 . . . . . . . . 5328 1 18 . 1 1 4 4 GLY CA C 13 45.7 0.35 . 1 . . . . . . . . 5328 1 19 . 1 1 4 4 GLY C C 13 175.2 0.35 . 1 . . . . . . . . 5328 1 20 . 1 1 5 5 GLY N N 15 107.674 0.25 . 1 . . . . . . . . 5328 1 21 . 1 1 5 5 GLY HA2 H 1 4.05 0.02 . 1 . . . . . . . . 5328 1 22 . 1 1 5 5 GLY H H 1 8.303 0.02 . 1 . . . . . . . . 5328 1 23 . 1 1 5 5 GLY HA3 H 1 4.05 0.02 . 1 . . . . . . . . 5328 1 24 . 1 1 5 5 GLY CA C 13 45.8 0.35 . 1 . . . . . . . . 5328 1 25 . 1 1 5 5 GLY C C 13 174.4 0.35 . 1 . . . . . . . . 5328 1 26 . 1 1 6 6 GLU N N 15 117.523 0.25 . 1 . . . . . . . . 5328 1 27 . 1 1 6 6 GLU CG C 13 36.5 0.35 . 1 . . . . . . . . 5328 1 28 . 1 1 6 6 GLU HA H 1 4.39 0.02 . 1 . . . . . . . . 5328 1 29 . 1 1 6 6 GLU C C 13 178.4 0.35 . 1 . . . . . . . . 5328 1 30 . 1 1 6 6 GLU H H 1 8.256 0.02 . 1 . . . . . . . . 5328 1 31 . 1 1 6 6 GLU CA C 13 55.9 0.35 . 1 . . . . . . . . 5328 1 32 . 1 1 6 6 GLU CB C 13 30.3 0.35 . 1 . . . . . . . . 5328 1 33 . 1 1 6 6 GLU HG2 H 1 2.11 0.02 . 1 . . . . . . . . 5328 1 34 . 1 1 6 6 GLU HG3 H 1 2.11 0.02 . 1 . . . . . . . . 5328 1 35 . 1 1 7 7 ALA N N 15 124.243 0.25 . 1 . . . . . . . . 5328 1 36 . 1 1 7 7 ALA H H 1 8.087 0.02 . 1 . . . . . . . . 5328 1 37 . 1 1 7 7 ALA CA C 13 55.5 0.35 . 1 . . . . . . . . 5328 1 38 . 1 1 7 7 ALA CB C 13 19.9 0.35 . 1 . . . . . . . . 5328 1 39 . 1 1 7 7 ALA HA H 1 4.11 0.02 . 1 . . . . . . . . 5328 1 40 . 1 1 7 7 ALA C C 13 179 0.35 . 1 . . . . . . . . 5328 1 41 . 1 1 7 7 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 5328 1 42 . 1 1 7 7 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 5328 1 43 . 1 1 7 7 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 5328 1 44 . 1 1 8 8 LEU N N 15 112.678 0.25 . 1 . . . . . . . . 5328 1 45 . 1 1 8 8 LEU CG C 13 27.5 0.35 . 1 . . . . . . . . 5328 1 46 . 1 1 8 8 LEU HB2 H 1 1.44 0.02 . 2 . . . . . . . . 5328 1 47 . 1 1 8 8 LEU HB3 H 1 1.805 0.02 . 2 . . . . . . . . 5328 1 48 . 1 1 8 8 LEU HA H 1 4.54 0.02 . 1 . . . . . . . . 5328 1 49 . 1 1 8 8 LEU C C 13 175.1 0.35 . 1 . . . . . . . . 5328 1 50 . 1 1 8 8 LEU CD1 C 13 22 0.35 . 1 . . . . . . . . 5328 1 51 . 1 1 8 8 LEU CD2 C 13 22 0.35 . 1 . . . . . . . . 5328 1 52 . 1 1 8 8 LEU H H 1 8.679 0.02 . 1 . . . . . . . . 5328 1 53 . 1 1 8 8 LEU CA C 13 52.4 0.35 . 1 . . . . . . . . 5328 1 54 . 1 1 8 8 LEU HG H 1 0.785 0.02 . 1 . . . . . . . . 5328 1 55 . 1 1 8 8 LEU CB C 13 41.9 0.35 . 1 . . . . . . . . 5328 1 56 . 1 1 9 9 LYS C C 13 178.1 0.35 . 1 . . . . . . . . 5328 1 57 . 1 1 9 9 LYS H H 1 7.076 0.02 . 1 . . . . . . . . 5328 1 58 . 1 1 9 9 LYS CA C 13 58.5 0.35 . 1 . . . . . . . . 5328 1 59 . 1 1 9 9 LYS CB C 13 32.8 0.35 . 1 . . . . . . . . 5328 1 60 . 1 1 9 9 LYS CE C 13 42.1 0.35 . 1 . . . . . . . . 5328 1 61 . 1 1 9 9 LYS N N 15 119.281 0.25 . 1 . . . . . . . . 5328 1 62 . 1 1 9 9 LYS CG C 13 24.7 0.35 . 1 . . . . . . . . 5328 1 63 . 1 1 9 9 LYS HB2 H 1 1.805 0.02 . 1 . . . . . . . . 5328 1 64 . 1 1 9 9 LYS HB3 H 1 1.805 0.02 . 1 . . . . . . . . 5328 1 65 . 1 1 9 9 LYS HA H 1 4 0.02 . 1 . . . . . . . . 5328 1 66 . 1 1 9 9 LYS HD2 H 1 1.449 0.02 . 1 . . . . . . . . 5328 1 67 . 1 1 9 9 LYS HD3 H 1 1.449 0.02 . 1 . . . . . . . . 5328 1 68 . 1 1 9 9 LYS HE2 H 1 2.991 0.02 . 1 . . . . . . . . 5328 1 69 . 1 1 9 9 LYS HE3 H 1 2.991 0.02 . 1 . . . . . . . . 5328 1 70 . 1 1 9 9 LYS HG2 H 1 1.362 0.02 . 2 . . . . . . . . 5328 1 71 . 1 1 9 9 LYS HG3 H 1 1.46 0.02 . 2 . . . . . . . . 5328 1 72 . 1 1 10 10 GLY N N 15 114.699 0.25 . 1 . . . . . . . . 5328 1 73 . 1 1 10 10 GLY H H 1 8.871 0.02 . 1 . . . . . . . . 5328 1 74 . 1 1 10 10 GLY CA C 13 46.1 0.35 . 1 . . . . . . . . 5328 1 75 . 1 1 10 10 GLY HA2 H 1 3.59 0.02 . 2 . . . . . . . . 5328 1 76 . 1 1 10 10 GLY HA3 H 1 4.29 0.02 . 2 . . . . . . . . 5328 1 77 . 1 1 10 10 GLY C C 13 175.3 0.35 . 1 . . . . . . . . 5328 1 78 . 1 1 11 11 LEU N N 15 121.259 0.25 . 1 . . . . . . . . 5328 1 79 . 1 1 11 11 LEU H H 1 8.027 0.02 . 1 . . . . . . . . 5328 1 80 . 1 1 11 11 LEU CA C 13 54.2 0.35 . 1 . . . . . . . . 5328 1 81 . 1 1 11 11 LEU HB2 H 1 2.15 0.02 . 2 . . . . . . . . 5328 1 82 . 1 1 11 11 LEU CB C 13 44.8 0.35 . 1 . . . . . . . . 5328 1 83 . 1 1 11 11 LEU HB3 H 1 0.882 0.02 . 2 . . . . . . . . 5328 1 84 . 1 1 11 11 LEU HA H 1 4.75 0.02 . 1 . . . . . . . . 5328 1 85 . 1 1 11 11 LEU C C 13 177.353 0.35 . 1 . . . . . . . . 5328 1 86 . 1 1 12 12 THR N N 15 117.403 0.25 . 1 . . . . . . . . 5328 1 87 . 1 1 12 12 THR H H 1 8.776 0.02 . 1 . . . . . . . . 5328 1 88 . 1 1 12 12 THR CA C 13 61.4 0.35 . 1 . . . . . . . . 5328 1 89 . 1 1 12 12 THR CB C 13 70.8 0.35 . 1 . . . . . . . . 5328 1 90 . 1 1 12 12 THR HA H 1 5.3 0.02 . 1 . . . . . . . . 5328 1 91 . 1 1 12 12 THR C C 13 174.4 0.35 . 1 . . . . . . . . 5328 1 92 . 1 1 12 12 THR HG21 H 1 1.027 0.02 . 1 . . . . . . . . 5328 1 93 . 1 1 12 12 THR HG22 H 1 1.027 0.02 . 1 . . . . . . . . 5328 1 94 . 1 1 12 12 THR HG23 H 1 1.027 0.02 . 1 . . . . . . . . 5328 1 95 . 1 1 12 12 THR CG2 C 13 22.3 0.35 . 1 . . . . . . . . 5328 1 96 . 1 1 12 12 THR HB H 1 3.97 0.02 . 1 . . . . . . . . 5328 1 97 . 1 1 13 13 PHE N N 15 124.881 0.25 . 1 . . . . . . . . 5328 1 98 . 1 1 13 13 PHE CZ C 13 131.2 0.35 . 1 . . . . . . . . 5328 1 99 . 1 1 13 13 PHE HA H 1 5.52 0.02 . 1 . . . . . . . . 5328 1 100 . 1 1 13 13 PHE HD1 H 1 7.01 0.02 . 1 . . . . . . . . 5328 1 101 . 1 1 13 13 PHE HD2 H 1 7.01 0.02 . 1 . . . . . . . . 5328 1 102 . 1 1 13 13 PHE CD1 C 13 132.4 0.35 . 1 . . . . . . . . 5328 1 103 . 1 1 13 13 PHE CD2 C 13 132.4 0.35 . 1 . . . . . . . . 5328 1 104 . 1 1 13 13 PHE HE1 H 1 6.85 0.02 . 1 . . . . . . . . 5328 1 105 . 1 1 13 13 PHE HE2 H 1 6.85 0.02 . 1 . . . . . . . . 5328 1 106 . 1 1 13 13 PHE CE1 C 13 132.4 0.35 . 1 . . . . . . . . 5328 1 107 . 1 1 13 13 PHE H H 1 9.371 0.02 . 1 . . . . . . . . 5328 1 108 . 1 1 13 13 PHE CE2 C 13 132.4 0.35 . 1 . . . . . . . . 5328 1 109 . 1 1 13 13 PHE CA C 13 56.5 0.35 . 1 . . . . . . . . 5328 1 110 . 1 1 13 13 PHE CB C 13 44.1 0.35 . 1 . . . . . . . . 5328 1 111 . 1 1 13 13 PHE HZ H 1 7.03 0.02 . 1 . . . . . . . . 5328 1 112 . 1 1 14 14 VAL N N 15 119.082 0.25 . 1 . . . . . . . . 5328 1 113 . 1 1 14 14 VAL H H 1 7.974 0.02 . 1 . . . . . . . . 5328 1 114 . 1 1 14 14 VAL CA C 13 60.8 0.35 . 1 . . . . . . . . 5328 1 115 . 1 1 14 14 VAL CB C 13 35.4 0.35 . 1 . . . . . . . . 5328 1 116 . 1 1 14 14 VAL HG11 H 1 0.72 0.02 . 1 . . . . . . . . 5328 1 117 . 1 1 14 14 VAL HG12 H 1 0.72 0.02 . 1 . . . . . . . . 5328 1 118 . 1 1 14 14 VAL HG13 H 1 0.72 0.02 . 1 . . . . . . . . 5328 1 119 . 1 1 14 14 VAL CG1 C 13 22.2 0.35 . 1 . . . . . . . . 5328 1 120 . 1 1 14 14 VAL HA H 1 4.56 0.02 . 1 . . . . . . . . 5328 1 121 . 1 1 14 14 VAL C C 13 174.3 0.35 . 1 . . . . . . . . 5328 1 122 . 1 1 14 14 VAL HG21 H 1 0.72 0.02 . 1 . . . . . . . . 5328 1 123 . 1 1 14 14 VAL HG22 H 1 0.72 0.02 . 1 . . . . . . . . 5328 1 124 . 1 1 14 14 VAL HG23 H 1 0.72 0.02 . 1 . . . . . . . . 5328 1 125 . 1 1 14 14 VAL CG2 C 13 22.2 0.35 . 1 . . . . . . . . 5328 1 126 . 1 1 14 14 VAL HB H 1 1.5 0.02 . 1 . . . . . . . . 5328 1 127 . 1 1 15 15 ILE N N 15 127.26 0.25 . 1 . . . . . . . . 5328 1 128 . 1 1 15 15 ILE HA H 1 4.783 0.02 . 1 . . . . . . . . 5328 1 129 . 1 1 15 15 ILE C C 13 174.9 0.35 . 1 . . . . . . . . 5328 1 130 . 1 1 15 15 ILE HB H 1 1.45 0.02 . 1 . . . . . . . . 5328 1 131 . 1 1 15 15 ILE HD11 H 1 0.61 0.02 . 1 . . . . . . . . 5328 1 132 . 1 1 15 15 ILE HD12 H 1 0.61 0.02 . 1 . . . . . . . . 5328 1 133 . 1 1 15 15 ILE HD13 H 1 0.61 0.02 . 1 . . . . . . . . 5328 1 134 . 1 1 15 15 ILE CD1 C 13 14 0.35 . 1 . . . . . . . . 5328 1 135 . 1 1 15 15 ILE H H 1 9.259 0.02 . 1 . . . . . . . . 5328 1 136 . 1 1 15 15 ILE CA C 13 60.6 0.35 . 1 . . . . . . . . 5328 1 137 . 1 1 15 15 ILE CB C 13 40.8 0.35 . 1 . . . . . . . . 5328 1 138 . 1 1 15 15 ILE CG1 C 13 28.1 0.35 . 1 . . . . . . . . 5328 1 139 . 1 1 15 15 ILE HG21 H 1 0.713 0.02 . 1 . . . . . . . . 5328 1 140 . 1 1 15 15 ILE HG22 H 1 0.713 0.02 . 1 . . . . . . . . 5328 1 141 . 1 1 15 15 ILE HG23 H 1 0.713 0.02 . 1 . . . . . . . . 5328 1 142 . 1 1 15 15 ILE CG2 C 13 18.6 0.35 . 1 . . . . . . . . 5328 1 143 . 1 1 16 16 THR N N 15 120.907 0.25 . 1 . . . . . . . . 5328 1 144 . 1 1 16 16 THR H H 1 8.863 0.02 . 1 . . . . . . . . 5328 1 145 . 1 1 16 16 THR CA C 13 60.1 0.35 . 1 . . . . . . . . 5328 1 146 . 1 1 16 16 THR CB C 13 70.9 0.35 . 1 . . . . . . . . 5328 1 147 . 1 1 16 16 THR HA H 1 4.81 0.02 . 1 . . . . . . . . 5328 1 148 . 1 1 16 16 THR C C 13 171.9 0.35 . 1 . . . . . . . . 5328 1 149 . 1 1 16 16 THR HG21 H 1 1.16 0.02 . 1 . . . . . . . . 5328 1 150 . 1 1 16 16 THR HG22 H 1 1.16 0.02 . 1 . . . . . . . . 5328 1 151 . 1 1 16 16 THR HG23 H 1 1.16 0.02 . 1 . . . . . . . . 5328 1 152 . 1 1 16 16 THR CG2 C 13 21.2 0.35 . 1 . . . . . . . . 5328 1 153 . 1 1 16 16 THR HB H 1 3.71 0.02 . 1 . . . . . . . . 5328 1 154 . 1 1 17 17 GLY N N 15 113.108 0.25 . 1 . . . . . . . . 5328 1 155 . 1 1 17 17 GLY HA2 H 1 3.6 0.02 . 2 . . . . . . . . 5328 1 156 . 1 1 17 17 GLY H H 1 8.389 0.02 . 1 . . . . . . . . 5328 1 157 . 1 1 17 17 GLY HA3 H 1 3.74 0.02 . 2 . . . . . . . . 5328 1 158 . 1 1 17 17 GLY CA C 13 44.3 0.35 . 1 . . . . . . . . 5328 1 159 . 1 1 17 17 GLY C C 13 172.8 0.35 . 1 . . . . . . . . 5328 1 160 . 1 1 18 18 GLU N N 15 118.707 0.25 . 1 . . . . . . . . 5328 1 161 . 1 1 18 18 GLU CG C 13 35.6 0.35 . 1 . . . . . . . . 5328 1 162 . 1 1 18 18 GLU HB2 H 1 1.792 0.02 . 1 . . . . . . . . 5328 1 163 . 1 1 18 18 GLU HB3 H 1 1.792 0.02 . 1 . . . . . . . . 5328 1 164 . 1 1 18 18 GLU HA H 1 4.37 0.02 . 1 . . . . . . . . 5328 1 165 . 1 1 18 18 GLU C C 13 176.9 0.35 . 1 . . . . . . . . 5328 1 166 . 1 1 18 18 GLU H H 1 9.211 0.02 . 1 . . . . . . . . 5328 1 167 . 1 1 18 18 GLU CA C 13 56.3 0.35 . 1 . . . . . . . . 5328 1 168 . 1 1 18 18 GLU CB C 13 31.5 0.35 . 1 . . . . . . . . 5328 1 169 . 1 1 18 18 GLU HG2 H 1 2.27 0.02 . 1 . . . . . . . . 5328 1 170 . 1 1 18 18 GLU HG3 H 1 2.27 0.02 . 1 . . . . . . . . 5328 1 171 . 1 1 19 19 LEU N N 15 126.834 0.25 . 1 . . . . . . . . 5328 1 172 . 1 1 19 19 LEU CG C 13 26.5 0.35 . 1 . . . . . . . . 5328 1 173 . 1 1 19 19 LEU HB2 H 1 1.592 0.02 . 2 . . . . . . . . 5328 1 174 . 1 1 19 19 LEU HB3 H 1 1.969 0.02 . 2 . . . . . . . . 5328 1 175 . 1 1 19 19 LEU HA H 1 4.81 0.02 . 1 . . . . . . . . 5328 1 176 . 1 1 19 19 LEU C C 13 177 0.35 . 1 . . . . . . . . 5328 1 177 . 1 1 19 19 LEU HD11 H 1 0.1457 0.02 . 2 . . . . . . . . 5328 1 178 . 1 1 19 19 LEU HD12 H 1 0.1457 0.02 . 2 . . . . . . . . 5328 1 179 . 1 1 19 19 LEU HD13 H 1 0.1457 0.02 . 2 . . . . . . . . 5328 1 180 . 1 1 19 19 LEU HD21 H 1 0.621 0.02 . 2 . . . . . . . . 5328 1 181 . 1 1 19 19 LEU HD22 H 1 0.621 0.02 . 2 . . . . . . . . 5328 1 182 . 1 1 19 19 LEU HD23 H 1 0.621 0.02 . 2 . . . . . . . . 5328 1 183 . 1 1 19 19 LEU CD1 C 13 22.3 0.35 . 1 . . . . . . . . 5328 1 184 . 1 1 19 19 LEU CD2 C 13 22.3 0.35 . 1 . . . . . . . . 5328 1 185 . 1 1 19 19 LEU H H 1 8.76 0.02 . 1 . . . . . . . . 5328 1 186 . 1 1 19 19 LEU HG H 1 1.0681 0.02 . 1 . . . . . . . . 5328 1 187 . 1 1 19 19 LEU CA C 13 53.6 0.35 . 1 . . . . . . . . 5328 1 188 . 1 1 19 19 LEU CB C 13 42.7 0.35 . 1 . . . . . . . . 5328 1 189 . 1 1 20 20 SER N N 15 118.104 0.25 . 1 . . . . . . . . 5328 1 190 . 1 1 20 20 SER H H 1 10.411 0.02 . 1 . . . . . . . . 5328 1 191 . 1 1 20 20 SER HB2 H 1 3.93 0.02 . 1 . . . . . . . . 5328 1 192 . 1 1 20 20 SER CA C 13 61.2 0.35 . 1 . . . . . . . . 5328 1 193 . 1 1 20 20 SER HB3 H 1 3.93 0.02 . 1 . . . . . . . . 5328 1 194 . 1 1 20 20 SER CB C 13 63.4 0.35 . 1 . . . . . . . . 5328 1 195 . 1 1 20 20 SER HA H 1 4.16 0.02 . 1 . . . . . . . . 5328 1 196 . 1 1 20 20 SER C C 13 174.4 0.35 . 1 . . . . . . . . 5328 1 197 . 1 1 21 21 ARG N N 15 119.615 0.25 . 1 . . . . . . . . 5328 1 198 . 1 1 21 21 ARG H H 1 6.986 0.02 . 1 . . . . . . . . 5328 1 199 . 1 1 21 21 ARG HB2 H 1 1.27 0.02 . 2 . . . . . . . . 5328 1 200 . 1 1 21 21 ARG CA C 13 52.2 0.35 . 1 . . . . . . . . 5328 1 201 . 1 1 21 21 ARG HB3 H 1 1.702 0.02 . 2 . . . . . . . . 5328 1 202 . 1 1 21 21 ARG CB C 13 31.1 0.35 . 1 . . . . . . . . 5328 1 203 . 1 1 21 21 ARG HA H 1 4.69 0.02 . 1 . . . . . . . . 5328 1 204 . 1 1 21 21 ARG C C 13 172.9 0.35 . 1 . . . . . . . . 5328 1 205 . 1 1 22 22 PRO CG C 13 28 0.35 . 1 . . . . . . . . 5328 1 206 . 1 1 22 22 PRO HB2 H 1 2.46 0.02 . 2 . . . . . . . . 5328 1 207 . 1 1 22 22 PRO HB3 H 1 1.72 0.02 . 2 . . . . . . . . 5328 1 208 . 1 1 22 22 PRO HA H 1 4.27 0.02 . 1 . . . . . . . . 5328 1 209 . 1 1 22 22 PRO C C 13 178.4 0.35 . 1 . . . . . . . . 5328 1 210 . 1 1 22 22 PRO HD2 H 1 3.48 0.02 . 2 . . . . . . . . 5328 1 211 . 1 1 22 22 PRO HD3 H 1 3.76 0.02 . 2 . . . . . . . . 5328 1 212 . 1 1 22 22 PRO CA C 13 63.3 0.35 . 1 . . . . . . . . 5328 1 213 . 1 1 22 22 PRO CB C 13 32.6 0.35 . 1 . . . . . . . . 5328 1 214 . 1 1 22 22 PRO HG2 H 1 1.439 0.02 . 1 . . . . . . . . 5328 1 215 . 1 1 22 22 PRO CD C 13 50.9 0.35 . 1 . . . . . . . . 5328 1 216 . 1 1 22 22 PRO HG3 H 1 1.439 0.02 . 1 . . . . . . . . 5328 1 217 . 1 1 23 23 ARG N N 15 126.62 0.25 . 1 . . . . . . . . 5328 1 218 . 1 1 23 23 ARG HB2 H 1 2.07 0.02 . 2 . . . . . . . . 5328 1 219 . 1 1 23 23 ARG HB3 H 1 1.73 0.02 . 2 . . . . . . . . 5328 1 220 . 1 1 23 23 ARG HA H 1 3.6 0.02 . 1 . . . . . . . . 5328 1 221 . 1 1 23 23 ARG C C 13 179.1 0.35 . 1 . . . . . . . . 5328 1 222 . 1 1 23 23 ARG HD2 H 1 3.226 0.02 . 1 . . . . . . . . 5328 1 223 . 1 1 23 23 ARG HD3 H 1 3.226 0.02 . 1 . . . . . . . . 5328 1 224 . 1 1 23 23 ARG HE H 1 4.185 0.02 . 1 . . . . . . . . 5328 1 225 . 1 1 23 23 ARG H H 1 8.869 0.02 . 1 . . . . . . . . 5328 1 226 . 1 1 23 23 ARG CA C 13 60.7 0.35 . 1 . . . . . . . . 5328 1 227 . 1 1 23 23 ARG CB C 13 30.7 0.35 . 1 . . . . . . . . 5328 1 228 . 1 1 23 23 ARG HG2 H 1 0.5525 0.02 . 1 . . . . . . . . 5328 1 229 . 1 1 23 23 ARG CD C 13 43.2 0.35 . 1 . . . . . . . . 5328 1 230 . 1 1 23 23 ARG HG3 H 1 0.5525 0.02 . 1 . . . . . . . . 5328 1 231 . 1 1 24 24 GLU N N 15 115.755 0.25 . 1 . . . . . . . . 5328 1 232 . 1 1 24 24 GLU CG C 13 36 0.35 . 1 . . . . . . . . 5328 1 233 . 1 1 24 24 GLU H H 1 9.351 0.02 . 1 . . . . . . . . 5328 1 234 . 1 1 24 24 GLU CA C 13 59.4 0.35 . 1 . . . . . . . . 5328 1 235 . 1 1 24 24 GLU HB2 H 1 1.99 0.02 . 1 . . . . . . . . 5328 1 236 . 1 1 24 24 GLU CB C 13 28.7 0.35 . 1 . . . . . . . . 5328 1 237 . 1 1 24 24 GLU HB3 H 1 1.99 0.02 . 1 . . . . . . . . 5328 1 238 . 1 1 24 24 GLU HA H 1 3.89 0.02 . 1 . . . . . . . . 5328 1 239 . 1 1 24 24 GLU C C 13 179.9 0.35 . 1 . . . . . . . . 5328 1 240 . 1 1 25 25 GLU N N 15 119.296 0.25 . 1 . . . . . . . . 5328 1 241 . 1 1 25 25 GLU CG C 13 36.5 0.35 . 1 . . . . . . . . 5328 1 242 . 1 1 25 25 GLU H H 1 7.239 0.02 . 1 . . . . . . . . 5328 1 243 . 1 1 25 25 GLU CA C 13 59.1 0.35 . 1 . . . . . . . . 5328 1 244 . 1 1 25 25 GLU HB2 H 1 2.07 0.02 . 1 . . . . . . . . 5328 1 245 . 1 1 25 25 GLU CB C 13 29.8 0.35 . 1 . . . . . . . . 5328 1 246 . 1 1 25 25 GLU HB3 H 1 2.07 0.02 . 1 . . . . . . . . 5328 1 247 . 1 1 25 25 GLU HA H 1 4.07 0.02 . 1 . . . . . . . . 5328 1 248 . 1 1 25 25 GLU C C 13 179.8 0.35 . 1 . . . . . . . . 5328 1 249 . 1 1 26 26 VAL N N 15 121.157 0.25 . 1 . . . . . . . . 5328 1 250 . 1 1 26 26 VAL H H 1 7.375 0.02 . 1 . . . . . . . . 5328 1 251 . 1 1 26 26 VAL CA C 13 66.8 0.35 . 1 . . . . . . . . 5328 1 252 . 1 1 26 26 VAL CB C 13 31.5 0.35 . 1 . . . . . . . . 5328 1 253 . 1 1 26 26 VAL HG11 H 1 0.833 0.02 . 2 . . . . . . . . 5328 1 254 . 1 1 26 26 VAL HG12 H 1 0.833 0.02 . 2 . . . . . . . . 5328 1 255 . 1 1 26 26 VAL HG13 H 1 0.833 0.02 . 2 . . . . . . . . 5328 1 256 . 1 1 26 26 VAL CG1 C 13 22.4 0.35 . 2 . . . . . . . . 5328 1 257 . 1 1 26 26 VAL HA H 1 3.442 0.02 . 1 . . . . . . . . 5328 1 258 . 1 1 26 26 VAL C C 13 178 0.35 . 1 . . . . . . . . 5328 1 259 . 1 1 26 26 VAL HG21 H 1 0.62 0.02 . 2 . . . . . . . . 5328 1 260 . 1 1 26 26 VAL HG22 H 1 0.62 0.02 . 2 . . . . . . . . 5328 1 261 . 1 1 26 26 VAL HG23 H 1 0.62 0.02 . 2 . . . . . . . . 5328 1 262 . 1 1 26 26 VAL CG2 C 13 20.4 0.35 . 2 . . . . . . . . 5328 1 263 . 1 1 26 26 VAL HB H 1 1.893 0.02 . 1 . . . . . . . . 5328 1 264 . 1 1 27 27 LYS N N 15 118.2 0.25 . 1 . . . . . . . . 5328 1 265 . 1 1 27 27 LYS CG C 13 26 0.35 . 1 . . . . . . . . 5328 1 266 . 1 1 27 27 LYS HB2 H 1 1.64 0.02 . 2 . . . . . . . . 5328 1 267 . 1 1 27 27 LYS HB3 H 1 1.72 0.02 . 2 . . . . . . . . 5328 1 268 . 1 1 27 27 LYS HA H 1 3.56 0.02 . 1 . . . . . . . . 5328 1 269 . 1 1 27 27 LYS C C 13 178 0.35 . 1 . . . . . . . . 5328 1 270 . 1 1 27 27 LYS HE2 H 1 2.735 0.02 . 1 . . . . . . . . 5328 1 271 . 1 1 27 27 LYS H H 1 8.512 0.02 . 1 . . . . . . . . 5328 1 272 . 1 1 27 27 LYS HE3 H 1 2.735 0.02 . 1 . . . . . . . . 5328 1 273 . 1 1 27 27 LYS CA C 13 61.1 0.35 . 1 . . . . . . . . 5328 1 274 . 1 1 27 27 LYS CB C 13 32.8 0.35 . 1 . . . . . . . . 5328 1 275 . 1 1 27 27 LYS HG2 H 1 1.06 0.02 . 1 . . . . . . . . 5328 1 276 . 1 1 27 27 LYS HG3 H 1 1.06 0.02 . 1 . . . . . . . . 5328 1 277 . 1 1 27 27 LYS CE C 13 41.6 0.35 . 1 . . . . . . . . 5328 1 278 . 1 1 28 28 ALA N N 15 118.605 0.25 . 1 . . . . . . . . 5328 1 279 . 1 1 28 28 ALA H H 1 7.679 0.02 . 1 . . . . . . . . 5328 1 280 . 1 1 28 28 ALA CA C 13 55.3 0.35 . 1 . . . . . . . . 5328 1 281 . 1 1 28 28 ALA CB C 13 18.2 0.35 . 1 . . . . . . . . 5328 1 282 . 1 1 28 28 ALA HA H 1 3.97 0.02 . 1 . . . . . . . . 5328 1 283 . 1 1 28 28 ALA C C 13 180.7 0.35 . 1 . . . . . . . . 5328 1 284 . 1 1 28 28 ALA HB1 H 1 1.44 0.02 . 1 . . . . . . . . 5328 1 285 . 1 1 28 28 ALA HB2 H 1 1.44 0.02 . 1 . . . . . . . . 5328 1 286 . 1 1 28 28 ALA HB3 H 1 1.44 0.02 . 1 . . . . . . . . 5328 1 287 . 1 1 29 29 LEU N N 15 121.089 0.25 . 1 . . . . . . . . 5328 1 288 . 1 1 29 29 LEU CG C 13 25.7 0.35 . 1 . . . . . . . . 5328 1 289 . 1 1 29 29 LEU HB2 H 1 1.55 0.02 . 2 . . . . . . . . 5328 1 290 . 1 1 29 29 LEU HB3 H 1 1.96 0.02 . 2 . . . . . . . . 5328 1 291 . 1 1 29 29 LEU HA H 1 3.98 0.02 . 1 . . . . . . . . 5328 1 292 . 1 1 29 29 LEU C C 13 177.6 0.35 . 1 . . . . . . . . 5328 1 293 . 1 1 29 29 LEU HD11 H 1 0.064 0.02 . 1 . . . . . . . . 5328 1 294 . 1 1 29 29 LEU HD12 H 1 0.064 0.02 . 1 . . . . . . . . 5328 1 295 . 1 1 29 29 LEU HD13 H 1 0.064 0.02 . 1 . . . . . . . . 5328 1 296 . 1 1 29 29 LEU HD21 H 1 0.064 0.02 . 1 . . . . . . . . 5328 1 297 . 1 1 29 29 LEU HD22 H 1 0.064 0.02 . 1 . . . . . . . . 5328 1 298 . 1 1 29 29 LEU HD23 H 1 0.064 0.02 . 1 . . . . . . . . 5328 1 299 . 1 1 29 29 LEU CD1 C 13 23.9 0.35 . 1 . . . . . . . . 5328 1 300 . 1 1 29 29 LEU CD2 C 13 23.9 0.35 . 1 . . . . . . . . 5328 1 301 . 1 1 29 29 LEU H H 1 7.492 0.02 . 1 . . . . . . . . 5328 1 302 . 1 1 29 29 LEU HG H 1 0.705 0.02 . 1 . . . . . . . . 5328 1 303 . 1 1 29 29 LEU CA C 13 58.3 0.35 . 1 . . . . . . . . 5328 1 304 . 1 1 29 29 LEU CB C 13 41.5 0.35 . 1 . . . . . . . . 5328 1 305 . 1 1 30 30 LEU N N 15 115.976 0.25 . 1 . . . . . . . . 5328 1 306 . 1 1 30 30 LEU CG C 13 24.9 0.35 . 1 . . . . . . . . 5328 1 307 . 1 1 30 30 LEU HB2 H 1 1.589 0.02 . 2 . . . . . . . . 5328 1 308 . 1 1 30 30 LEU HB3 H 1 0.649 0.02 . 2 . . . . . . . . 5328 1 309 . 1 1 30 30 LEU HA H 1 3.54 0.02 . 1 . . . . . . . . 5328 1 310 . 1 1 30 30 LEU C C 13 179.9 0.35 . 1 . . . . . . . . 5328 1 311 . 1 1 30 30 LEU CD1 C 13 21.9 0.35 . 1 . . . . . . . . 5328 1 312 . 1 1 30 30 LEU CD2 C 13 21.9 0.35 . 1 . . . . . . . . 5328 1 313 . 1 1 30 30 LEU H H 1 7.795 0.02 . 1 . . . . . . . . 5328 1 314 . 1 1 30 30 LEU CA C 13 57.9 0.35 . 1 . . . . . . . . 5328 1 315 . 1 1 30 30 LEU HG H 1 0.064 0.02 . 1 . . . . . . . . 5328 1 316 . 1 1 30 30 LEU CB C 13 40.3 0.35 . 1 . . . . . . . . 5328 1 317 . 1 1 31 31 ARG N N 15 117.149 0.25 . 1 . . . . . . . . 5328 1 318 . 1 1 31 31 ARG HB2 H 1 1.78 0.02 . 1 . . . . . . . . 5328 1 319 . 1 1 31 31 ARG HB3 H 1 1.78 0.02 . 1 . . . . . . . . 5328 1 320 . 1 1 31 31 ARG HA H 1 4.488 0.02 . 1 . . . . . . . . 5328 1 321 . 1 1 31 31 ARG C C 13 181.8 0.35 . 1 . . . . . . . . 5328 1 322 . 1 1 31 31 ARG HD2 H 1 3.1 0.02 . 1 . . . . . . . . 5328 1 323 . 1 1 31 31 ARG HD3 H 1 3.1 0.02 . 1 . . . . . . . . 5328 1 324 . 1 1 31 31 ARG H H 1 8.103 0.02 . 1 . . . . . . . . 5328 1 325 . 1 1 31 31 ARG CA C 13 59.1 0.35 . 1 . . . . . . . . 5328 1 326 . 1 1 31 31 ARG CB C 13 30.45 0.35 . 1 . . . . . . . . 5328 1 327 . 1 1 31 31 ARG HG2 H 1 1.058 0.02 . 1 . . . . . . . . 5328 1 328 . 1 1 31 31 ARG CD C 13 43.4 0.35 . 1 . . . . . . . . 5328 1 329 . 1 1 31 31 ARG HG3 H 1 1.058 0.02 . 1 . . . . . . . . 5328 1 330 . 1 1 32 32 ARG N N 15 122.719 0.25 . 1 . . . . . . . . 5328 1 331 . 1 1 32 32 ARG HB2 H 1 1.925 0.02 . 1 . . . . . . . . 5328 1 332 . 1 1 32 32 ARG HB3 H 1 1.925 0.02 . 1 . . . . . . . . 5328 1 333 . 1 1 32 32 ARG HA H 1 4.111 0.02 . 1 . . . . . . . . 5328 1 334 . 1 1 32 32 ARG C C 13 178.4 0.35 . 1 . . . . . . . . 5328 1 335 . 1 1 32 32 ARG HD2 H 1 3.119 0.02 . 1 . . . . . . . . 5328 1 336 . 1 1 32 32 ARG HD3 H 1 3.119 0.02 . 1 . . . . . . . . 5328 1 337 . 1 1 32 32 ARG H H 1 8.303 0.02 . 1 . . . . . . . . 5328 1 338 . 1 1 32 32 ARG CA C 13 59.3 0.35 . 1 . . . . . . . . 5328 1 339 . 1 1 32 32 ARG CB C 13 30.2 0.35 . 1 . . . . . . . . 5328 1 340 . 1 1 32 32 ARG HG2 H 1 1.0064 0.02 . 1 . . . . . . . . 5328 1 341 . 1 1 32 32 ARG CD C 13 43.9 0.35 . 1 . . . . . . . . 5328 1 342 . 1 1 32 32 ARG HG3 H 1 1.0064 0.02 . 1 . . . . . . . . 5328 1 343 . 1 1 33 33 LEU N N 15 116.81 0.25 . 1 . . . . . . . . 5328 1 344 . 1 1 33 33 LEU CG C 13 26.6 0.35 . 1 . . . . . . . . 5328 1 345 . 1 1 33 33 LEU HB2 H 1 1.75 0.02 . 2 . . . . . . . . 5328 1 346 . 1 1 33 33 LEU HB3 H 1 1.604 0.02 . 2 . . . . . . . . 5328 1 347 . 1 1 33 33 LEU HA H 1 4.46 0.02 . 1 . . . . . . . . 5328 1 348 . 1 1 33 33 LEU C C 13 176 0.35 . 1 . . . . . . . . 5328 1 349 . 1 1 33 33 LEU HD11 H 1 0.69 0.02 . 1 . . . . . . . . 5328 1 350 . 1 1 33 33 LEU HD12 H 1 0.69 0.02 . 1 . . . . . . . . 5328 1 351 . 1 1 33 33 LEU HD13 H 1 0.69 0.02 . 1 . . . . . . . . 5328 1 352 . 1 1 33 33 LEU HD21 H 1 0.69 0.02 . 1 . . . . . . . . 5328 1 353 . 1 1 33 33 LEU HD22 H 1 0.69 0.02 . 1 . . . . . . . . 5328 1 354 . 1 1 33 33 LEU HD23 H 1 0.69 0.02 . 1 . . . . . . . . 5328 1 355 . 1 1 33 33 LEU CD1 C 13 22.3 0.35 . 1 . . . . . . . . 5328 1 356 . 1 1 33 33 LEU CD2 C 13 22.3 0.35 . 1 . . . . . . . . 5328 1 357 . 1 1 33 33 LEU H H 1 7.265 0.02 . 1 . . . . . . . . 5328 1 358 . 1 1 33 33 LEU HG H 1 1.9 0.02 . 1 . . . . . . . . 5328 1 359 . 1 1 33 33 LEU CA C 13 54.5 0.35 . 1 . . . . . . . . 5328 1 360 . 1 1 33 33 LEU CB C 13 42.0 0.35 . 1 . . . . . . . . 5328 1 361 . 1 1 34 34 GLY N N 15 105.626 0.25 . 1 . . . . . . . . 5328 1 362 . 1 1 34 34 GLY HA2 H 1 3.66 0.02 . 2 . . . . . . . . 5328 1 363 . 1 1 34 34 GLY H H 1 7.738 0.02 . 1 . . . . . . . . 5328 1 364 . 1 1 34 34 GLY HA3 H 1 4.15 0.02 . 2 . . . . . . . . 5328 1 365 . 1 1 34 34 GLY CA C 13 45.5 0.35 . 1 . . . . . . . . 5328 1 366 . 1 1 34 34 GLY C C 13 174.8 0.35 . 1 . . . . . . . . 5328 1 367 . 1 1 35 35 ALA N N 15 122.186 0.25 . 1 . . . . . . . . 5328 1 368 . 1 1 35 35 ALA H H 1 7.95 0.02 . 1 . . . . . . . . 5328 1 369 . 1 1 35 35 ALA CA C 13 51.7 0.35 . 1 . . . . . . . . 5328 1 370 . 1 1 35 35 ALA CB C 13 21.1 0.35 . 1 . . . . . . . . 5328 1 371 . 1 1 35 35 ALA HA H 1 4.6 0.02 . 1 . . . . . . . . 5328 1 372 . 1 1 35 35 ALA C C 13 177.7 0.35 . 1 . . . . . . . . 5328 1 373 . 1 1 35 35 ALA HB1 H 1 1.375 0.02 . 1 . . . . . . . . 5328 1 374 . 1 1 35 35 ALA HB2 H 1 1.375 0.02 . 1 . . . . . . . . 5328 1 375 . 1 1 35 35 ALA HB3 H 1 1.375 0.02 . 1 . . . . . . . . 5328 1 376 . 1 1 36 36 LYS N N 15 118.464 0.25 . 1 . . . . . . . . 5328 1 377 . 1 1 36 36 LYS CG C 13 25.5 0.35 . 1 . . . . . . . . 5328 1 378 . 1 1 36 36 LYS HB2 H 1 1.77 0.02 . 2 . . . . . . . . 5328 1 379 . 1 1 36 36 LYS HB3 H 1 1.84 0.02 . 2 . . . . . . . . 5328 1 380 . 1 1 36 36 LYS HA H 1 4.64 0.02 . 1 . . . . . . . . 5328 1 381 . 1 1 36 36 LYS C C 13 176.3 0.35 . 1 . . . . . . . . 5328 1 382 . 1 1 36 36 LYS H H 1 8.379 0.02 . 1 . . . . . . . . 5328 1 383 . 1 1 36 36 LYS CA C 13 55.3 0.35 . 1 . . . . . . . . 5328 1 384 . 1 1 36 36 LYS CB C 13 34.3 0.35 . 1 . . . . . . . . 5328 1 385 . 1 1 36 36 LYS HG2 H 1 1.35 0.02 . 1 . . . . . . . . 5328 1 386 . 1 1 36 36 LYS HG3 H 1 1.35 0.02 . 1 . . . . . . . . 5328 1 387 . 1 1 36 36 LYS CE C 13 42.3 0.35 . 1 . . . . . . . . 5328 1 388 . 1 1 37 37 VAL N N 15 123.294 0.25 . 1 . . . . . . . . 5328 1 389 . 1 1 37 37 VAL H H 1 8.779 0.02 . 1 . . . . . . . . 5328 1 390 . 1 1 37 37 VAL CA C 13 60.8 0.35 . 1 . . . . . . . . 5328 1 391 . 1 1 37 37 VAL CB C 13 34.4 0.35 . 1 . . . . . . . . 5328 1 392 . 1 1 37 37 VAL HG11 H 1 0.87 0.02 . 1 . . . . . . . . 5328 1 393 . 1 1 37 37 VAL HG12 H 1 0.87 0.02 . 1 . . . . . . . . 5328 1 394 . 1 1 37 37 VAL HG13 H 1 0.87 0.02 . 1 . . . . . . . . 5328 1 395 . 1 1 37 37 VAL CG1 C 13 21.9 0.35 . 1 . . . . . . . . 5328 1 396 . 1 1 37 37 VAL HA H 1 5.32 0.02 . 1 . . . . . . . . 5328 1 397 . 1 1 37 37 VAL C C 13 178.1 0.35 . 1 . . . . . . . . 5328 1 398 . 1 1 37 37 VAL HG21 H 1 0.87 0.02 . 1 . . . . . . . . 5328 1 399 . 1 1 37 37 VAL HG22 H 1 0.87 0.02 . 1 . . . . . . . . 5328 1 400 . 1 1 37 37 VAL HG23 H 1 0.87 0.02 . 1 . . . . . . . . 5328 1 401 . 1 1 37 37 VAL CG2 C 13 21.9 0.35 . 1 . . . . . . . . 5328 1 402 . 1 1 37 37 VAL HB H 1 1.75 0.02 . 1 . . . . . . . . 5328 1 403 . 1 1 38 38 THR N N 15 119.87 0.25 . 1 . . . . . . . . 5328 1 404 . 1 1 38 38 THR H H 1 8.609 0.02 . 1 . . . . . . . . 5328 1 405 . 1 1 38 38 THR CA C 13 59.3 0.35 . 1 . . . . . . . . 5328 1 406 . 1 1 38 38 THR CB C 13 70.7 0.35 . 1 . . . . . . . . 5328 1 407 . 1 1 38 38 THR HA H 1 4.8 0.02 . 1 . . . . . . . . 5328 1 408 . 1 1 38 38 THR C C 13 173.6 0.35 . 1 . . . . . . . . 5328 1 409 . 1 1 38 38 THR HG21 H 1 1.06 0.02 . 1 . . . . . . . . 5328 1 410 . 1 1 38 38 THR HG22 H 1 1.06 0.02 . 1 . . . . . . . . 5328 1 411 . 1 1 38 38 THR HG23 H 1 1.06 0.02 . 1 . . . . . . . . 5328 1 412 . 1 1 38 38 THR HB H 1 4.262 0.02 . 1 . . . . . . . . 5328 1 413 . 1 1 39 39 ASP N N 15 119.052 0.25 . 1 . . . . . . . . 5328 1 414 . 1 1 39 39 ASP H H 1 8.402 0.02 . 1 . . . . . . . . 5328 1 415 . 1 1 39 39 ASP HB2 H 1 2.5 0.02 . 2 . . . . . . . . 5328 1 416 . 1 1 39 39 ASP CA C 13 55.4 0.35 . 1 . . . . . . . . 5328 1 417 . 1 1 39 39 ASP HB3 H 1 2.76 0.02 . 2 . . . . . . . . 5328 1 418 . 1 1 39 39 ASP CB C 13 42.7 0.35 . 1 . . . . . . . . 5328 1 419 . 1 1 39 39 ASP HA H 1 4.95 0.02 . 1 . . . . . . . . 5328 1 420 . 1 1 39 39 ASP C C 13 176.3 0.35 . 1 . . . . . . . . 5328 1 421 . 1 1 40 40 SER N N 15 113.46 0.25 . 1 . . . . . . . . 5328 1 422 . 1 1 40 40 SER H H 1 7.615 0.02 . 1 . . . . . . . . 5328 1 423 . 1 1 40 40 SER HB2 H 1 3.63 0.02 . 1 . . . . . . . . 5328 1 424 . 1 1 40 40 SER CA C 13 56.9 0.35 . 1 . . . . . . . . 5328 1 425 . 1 1 40 40 SER HB3 H 1 3.63 0.02 . 1 . . . . . . . . 5328 1 426 . 1 1 40 40 SER CB C 13 64.5 0.35 . 1 . . . . . . . . 5328 1 427 . 1 1 40 40 SER HA H 1 4.66 0.02 . 1 . . . . . . . . 5328 1 428 . 1 1 40 40 SER C C 13 173.3 0.35 . 1 . . . . . . . . 5328 1 429 . 1 1 41 41 VAL N N 15 124.9 0.25 . 1 . . . . . . . . 5328 1 430 . 1 1 41 41 VAL H H 1 8.636 0.02 . 1 . . . . . . . . 5328 1 431 . 1 1 41 41 VAL CA C 13 62.1 0.35 . 1 . . . . . . . . 5328 1 432 . 1 1 41 41 VAL CB C 13 32.8 0.35 . 1 . . . . . . . . 5328 1 433 . 1 1 41 41 VAL HG11 H 1 0.71 0.02 . 1 . . . . . . . . 5328 1 434 . 1 1 41 41 VAL HG12 H 1 0.71 0.02 . 1 . . . . . . . . 5328 1 435 . 1 1 41 41 VAL HG13 H 1 0.71 0.02 . 1 . . . . . . . . 5328 1 436 . 1 1 41 41 VAL CG1 C 13 22.1 0.35 . 1 . . . . . . . . 5328 1 437 . 1 1 41 41 VAL HA H 1 4.02 0.02 . 1 . . . . . . . . 5328 1 438 . 1 1 41 41 VAL C C 13 174.8 0.35 . 1 . . . . . . . . 5328 1 439 . 1 1 41 41 VAL HG21 H 1 0.71 0.02 . 1 . . . . . . . . 5328 1 440 . 1 1 41 41 VAL HG22 H 1 0.71 0.02 . 1 . . . . . . . . 5328 1 441 . 1 1 41 41 VAL HG23 H 1 0.71 0.02 . 1 . . . . . . . . 5328 1 442 . 1 1 41 41 VAL CG2 C 13 22.1 0.35 . 1 . . . . . . . . 5328 1 443 . 1 1 41 41 VAL HB H 1 1.76 0.02 . 1 . . . . . . . . 5328 1 444 . 1 1 42 42 SER N N 15 123.968 0.25 . 1 . . . . . . . . 5328 1 445 . 1 1 42 42 SER H H 1 9.235 0.02 . 1 . . . . . . . . 5328 1 446 . 1 1 42 42 SER HB2 H 1 3.66 0.02 . 2 . . . . . . . . 5328 1 447 . 1 1 42 42 SER CA C 13 57.1 0.35 . 1 . . . . . . . . 5328 1 448 . 1 1 42 42 SER HB3 H 1 4.09 0.02 . 2 . . . . . . . . 5328 1 449 . 1 1 42 42 SER CB C 13 67.3 0.35 . 1 . . . . . . . . 5328 1 450 . 1 1 42 42 SER HA H 1 4.53 0.02 . 1 . . . . . . . . 5328 1 451 . 1 1 42 42 SER C C 13 173.3 0.35 . 1 . . . . . . . . 5328 1 452 . 1 1 43 43 ARG N N 15 117.235 0.25 . 1 . . . . . . . . 5328 1 453 . 1 1 43 43 ARG CG C 13 29.2 0.35 . 1 . . . . . . . . 5328 1 454 . 1 1 43 43 ARG HA H 1 4.02 0.02 . 1 . . . . . . . . 5328 1 455 . 1 1 43 43 ARG C C 13 177.2 0.35 . 1 . . . . . . . . 5328 1 456 . 1 1 43 43 ARG HD2 H 1 3.15 0.02 . 1 . . . . . . . . 5328 1 457 . 1 1 43 43 ARG HD3 H 1 3.15 0.02 . 1 . . . . . . . . 5328 1 458 . 1 1 43 43 ARG H H 1 8.851 0.02 . 1 . . . . . . . . 5328 1 459 . 1 1 43 43 ARG CA C 13 58.9 0.35 . 1 . . . . . . . . 5328 1 460 . 1 1 43 43 ARG CB C 13 29.5 0.35 . 1 . . . . . . . . 5328 1 461 . 1 1 43 43 ARG HG2 H 1 1.793 0.02 . 1 . . . . . . . . 5328 1 462 . 1 1 43 43 ARG CD C 13 43.2 0.35 . 1 . . . . . . . . 5328 1 463 . 1 1 43 43 ARG HG3 H 1 1.793 0.02 . 1 . . . . . . . . 5328 1 464 . 1 1 44 44 LYS N N 15 115.82 0.25 . 1 . . . . . . . . 5328 1 465 . 1 1 44 44 LYS CG C 13 24.8 0.35 . 1 . . . . . . . . 5328 1 466 . 1 1 44 44 LYS HB2 H 1 1.92 0.02 . 2 . . . . . . . . 5328 1 467 . 1 1 44 44 LYS HB3 H 1 1.33 0.02 . 2 . . . . . . . . 5328 1 468 . 1 1 44 44 LYS HA H 1 4.1 0.02 . 1 . . . . . . . . 5328 1 469 . 1 1 44 44 LYS C C 13 177.1 0.35 . 1 . . . . . . . . 5328 1 470 . 1 1 44 44 LYS HD2 H 1 1.556 0.02 . 1 . . . . . . . . 5328 1 471 . 1 1 44 44 LYS HD3 H 1 1.556 0.02 . 1 . . . . . . . . 5328 1 472 . 1 1 44 44 LYS HE2 H 1 2.868 0.02 . 1 . . . . . . . . 5328 1 473 . 1 1 44 44 LYS H H 1 7.916 0.02 . 1 . . . . . . . . 5328 1 474 . 1 1 44 44 LYS HE3 H 1 2.868 0.02 . 1 . . . . . . . . 5328 1 475 . 1 1 44 44 LYS CA C 13 55.7 0.35 . 1 . . . . . . . . 5328 1 476 . 1 1 44 44 LYS CB C 13 32.5 0.35 . 1 . . . . . . . . 5328 1 477 . 1 1 44 44 LYS CD C 13 28.1 0.35 . 1 . . . . . . . . 5328 1 478 . 1 1 44 44 LYS CE C 13 42.3 0.35 . 1 . . . . . . . . 5328 1 479 . 1 1 45 45 THR N N 15 119.963 0.25 . 1 . . . . . . . . 5328 1 480 . 1 1 45 45 THR H H 1 7.638 0.02 . 1 . . . . . . . . 5328 1 481 . 1 1 45 45 THR CA C 13 65.5 0.35 . 1 . . . . . . . . 5328 1 482 . 1 1 45 45 THR CB C 13 68.9 0.35 . 1 . . . . . . . . 5328 1 483 . 1 1 45 45 THR HA H 1 3.4 0.02 . 1 . . . . . . . . 5328 1 484 . 1 1 45 45 THR C C 13 173.1 0.35 . 1 . . . . . . . . 5328 1 485 . 1 1 45 45 THR HB H 1 4.02 0.02 . 1 . . . . . . . . 5328 1 486 . 1 1 45 45 THR CG2 C 13 21.8 0.35 . 1 . . . . . . . . 5328 1 487 . 1 1 46 46 SER N N 15 123.554 0.25 . 1 . . . . . . . . 5328 1 488 . 1 1 46 46 SER H H 1 8.652 0.02 . 1 . . . . . . . . 5328 1 489 . 1 1 46 46 SER HB2 H 1 3.47 0.02 . 2 . . . . . . . . 5328 1 490 . 1 1 46 46 SER CA C 13 60.6 0.35 . 1 . . . . . . . . 5328 1 491 . 1 1 46 46 SER HB3 H 1 3.31 0.02 . 2 . . . . . . . . 5328 1 492 . 1 1 46 46 SER CB C 13 62.1 0.35 . 1 . . . . . . . . 5328 1 493 . 1 1 46 46 SER HA H 1 3.95 0.02 . 1 . . . . . . . . 5328 1 494 . 1 1 46 46 SER C C 13 173.2 0.35 . 1 . . . . . . . . 5328 1 495 . 1 1 47 47 TYR N N 15 110.648 0.25 . 1 . . . . . . . . 5328 1 496 . 1 1 47 47 TYR CG C 13 117.7 0.35 . 1 . . . . . . . . 5328 1 497 . 1 1 47 47 TYR HB2 H 1 2.06 0.02 . 2 . . . . . . . . 5328 1 498 . 1 1 47 47 TYR HB3 H 1 2.46 0.02 . 2 . . . . . . . . 5328 1 499 . 1 1 47 47 TYR HA H 1 4.765 0.02 . 1 . . . . . . . . 5328 1 500 . 1 1 47 47 TYR C C 13 174.1 0.35 . 1 . . . . . . . . 5328 1 501 . 1 1 47 47 TYR HD1 H 1 6.256 0.02 . 1 . . . . . . . . 5328 1 502 . 1 1 47 47 TYR HD2 H 1 6.256 0.02 . 1 . . . . . . . . 5328 1 503 . 1 1 47 47 TYR CD1 C 13 133.6 0.35 . 1 . . . . . . . . 5328 1 504 . 1 1 47 47 TYR HE1 H 1 6.54 0.02 . 1 . . . . . . . . 5328 1 505 . 1 1 47 47 TYR CD2 C 13 133.6 0.35 . 1 . . . . . . . . 5328 1 506 . 1 1 47 47 TYR HE2 H 1 6.54 0.02 . 1 . . . . . . . . 5328 1 507 . 1 1 47 47 TYR CE1 C 13 118 0.35 . 1 . . . . . . . . 5328 1 508 . 1 1 47 47 TYR CE2 C 13 118 0.35 . 1 . . . . . . . . 5328 1 509 . 1 1 47 47 TYR H H 1 6.8 0.02 . 1 . . . . . . . . 5328 1 510 . 1 1 47 47 TYR CA C 13 57 0.35 . 1 . . . . . . . . 5328 1 511 . 1 1 47 47 TYR CB C 13 44.8 0.35 . 1 . . . . . . . . 5328 1 512 . 1 1 48 48 LEU N N 15 122.183 0.25 . 1 . . . . . . . . 5328 1 513 . 1 1 48 48 LEU CG C 13 27 0.35 . 1 . . . . . . . . 5328 1 514 . 1 1 48 48 LEU HB2 H 1 1.678 0.02 . 2 . . . . . . . . 5328 1 515 . 1 1 48 48 LEU HB3 H 1 0.8 0.02 . 2 . . . . . . . . 5328 1 516 . 1 1 48 48 LEU HA H 1 5.02 0.02 . 1 . . . . . . . . 5328 1 517 . 1 1 48 48 LEU C C 13 175.3 0.35 . 1 . . . . . . . . 5328 1 518 . 1 1 48 48 LEU HD11 H 1 0.64 0.02 . 1 . . . . . . . . 5328 1 519 . 1 1 48 48 LEU HD12 H 1 0.64 0.02 . 1 . . . . . . . . 5328 1 520 . 1 1 48 48 LEU HD13 H 1 0.64 0.02 . 1 . . . . . . . . 5328 1 521 . 1 1 48 48 LEU HD21 H 1 0.64 0.02 . 1 . . . . . . . . 5328 1 522 . 1 1 48 48 LEU HD22 H 1 0.64 0.02 . 1 . . . . . . . . 5328 1 523 . 1 1 48 48 LEU HD23 H 1 0.64 0.02 . 1 . . . . . . . . 5328 1 524 . 1 1 48 48 LEU H H 1 8.495 0.02 . 1 . . . . . . . . 5328 1 525 . 1 1 48 48 LEU HG H 1 1.17 0.02 . 1 . . . . . . . . 5328 1 526 . 1 1 48 48 LEU CA C 13 52.6 0.35 . 1 . . . . . . . . 5328 1 527 . 1 1 48 48 LEU CB C 13 44.6 0.35 . 1 . . . . . . . . 5328 1 528 . 1 1 49 49 VAL N N 15 129.236 0.25 . 1 . . . . . . . . 5328 1 529 . 1 1 49 49 VAL H H 1 9.543 0.02 . 1 . . . . . . . . 5328 1 530 . 1 1 49 49 VAL CA C 13 61.7 0.35 . 1 . . . . . . . . 5328 1 531 . 1 1 49 49 VAL CB C 13 32.3 0.35 . 1 . . . . . . . . 5328 1 532 . 1 1 49 49 VAL HG11 H 1 0.669 0.02 . 2 . . . . . . . . 5328 1 533 . 1 1 49 49 VAL HG12 H 1 0.669 0.02 . 2 . . . . . . . . 5328 1 534 . 1 1 49 49 VAL HG13 H 1 0.669 0.02 . 2 . . . . . . . . 5328 1 535 . 1 1 49 49 VAL CG1 C 13 21.1 0.35 . 2 . . . . . . . . 5328 1 536 . 1 1 49 49 VAL HA H 1 4.7 0.02 . 1 . . . . . . . . 5328 1 537 . 1 1 49 49 VAL C C 13 175 0.35 . 1 . . . . . . . . 5328 1 538 . 1 1 49 49 VAL HG21 H 1 -0.08 0.02 . 2 . . . . . . . . 5328 1 539 . 1 1 49 49 VAL HG22 H 1 -0.08 0.02 . 2 . . . . . . . . 5328 1 540 . 1 1 49 49 VAL HG23 H 1 -0.08 0.02 . 2 . . . . . . . . 5328 1 541 . 1 1 49 49 VAL CG2 C 13 22.1 0.35 . 2 . . . . . . . . 5328 1 542 . 1 1 49 49 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . 5328 1 543 . 1 1 50 50 VAL N N 15 126.937 0.25 . 1 . . . . . . . . 5328 1 544 . 1 1 50 50 VAL H H 1 9.066 0.02 . 1 . . . . . . . . 5328 1 545 . 1 1 50 50 VAL CA C 13 61.5 0.35 . 1 . . . . . . . . 5328 1 546 . 1 1 50 50 VAL CB C 13 33.1 0.35 . 1 . . . . . . . . 5328 1 547 . 1 1 50 50 VAL HG11 H 1 0.2561 0.02 . 2 . . . . . . . . 5328 1 548 . 1 1 50 50 VAL HG12 H 1 0.2561 0.02 . 2 . . . . . . . . 5328 1 549 . 1 1 50 50 VAL HG13 H 1 0.2561 0.02 . 2 . . . . . . . . 5328 1 550 . 1 1 50 50 VAL CG1 C 13 22.3 0.35 . 1 . . . . . . . . 5328 1 551 . 1 1 50 50 VAL HA H 1 4.216 0.02 . 1 . . . . . . . . 5328 1 552 . 1 1 50 50 VAL C C 13 176.5 0.35 . 1 . . . . . . . . 5328 1 553 . 1 1 50 50 VAL HG21 H 1 0.88 0.02 . 2 . . . . . . . . 5328 1 554 . 1 1 50 50 VAL HG22 H 1 0.88 0.02 . 2 . . . . . . . . 5328 1 555 . 1 1 50 50 VAL HG23 H 1 0.88 0.02 . 2 . . . . . . . . 5328 1 556 . 1 1 50 50 VAL CG2 C 13 22.3 0.35 . 1 . . . . . . . . 5328 1 557 . 1 1 50 50 VAL HB H 1 1.94 0.02 . 1 . . . . . . . . 5328 1 558 . 1 1 51 51 GLY N N 15 113.776 0.25 . 1 . . . . . . . . 5328 1 559 . 1 1 51 51 GLY HA2 H 1 3.26 0.02 . 2 . . . . . . . . 5328 1 560 . 1 1 51 51 GLY H H 1 8.712 0.02 . 1 . . . . . . . . 5328 1 561 . 1 1 51 51 GLY HA3 H 1 4.32 0.02 . 2 . . . . . . . . 5328 1 562 . 1 1 51 51 GLY CA C 13 43.9 0.35 . 1 . . . . . . . . 5328 1 563 . 1 1 51 51 GLY C C 13 173.6 0.35 . 1 . . . . . . . . 5328 1 564 . 1 1 52 52 GLU N N 15 119.877 0.25 . 1 . . . . . . . . 5328 1 565 . 1 1 52 52 GLU CG C 13 36.4 0.35 . 1 . . . . . . . . 5328 1 566 . 1 1 52 52 GLU HB2 H 1 1.94 0.02 . 2 . . . . . . . . 5328 1 567 . 1 1 52 52 GLU HB3 H 1 2.17 0.02 . 2 . . . . . . . . 5328 1 568 . 1 1 52 52 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 5328 1 569 . 1 1 52 52 GLU C C 13 177.8 0.35 . 1 . . . . . . . . 5328 1 570 . 1 1 52 52 GLU H H 1 8.588 0.02 . 1 . . . . . . . . 5328 1 571 . 1 1 52 52 GLU CA C 13 56.7 0.35 . 1 . . . . . . . . 5328 1 572 . 1 1 52 52 GLU CB C 13 30.7 0.35 . 1 . . . . . . . . 5328 1 573 . 1 1 52 52 GLU HG2 H 1 2.31 0.02 . 2 . . . . . . . . 5328 1 574 . 1 1 52 52 GLU HG3 H 1 1.267 0.02 . 2 . . . . . . . . 5328 1 575 . 1 1 53 53 ASN HD21 H 1 6.895 0.02 . 1 . . . . . . . . 5328 1 576 . 1 1 53 53 ASN N N 15 116.703 0.25 . 1 . . . . . . . . 5328 1 577 . 1 1 53 53 ASN HD22 H 1 7.728 0.02 . 1 . . . . . . . . 5328 1 578 . 1 1 53 53 ASN ND2 N 15 114.436 0.25 . 1 . . . . . . . . 5328 1 579 . 1 1 53 53 ASN H H 1 9.314 0.02 . 1 . . . . . . . . 5328 1 580 . 1 1 53 53 ASN CA C 13 54.3 0.35 . 1 . . . . . . . . 5328 1 581 . 1 1 53 53 ASN HB2 H 1 2.9 0.02 . 1 . . . . . . . . 5328 1 582 . 1 1 53 53 ASN CB C 13 37.3 0.35 . 1 . . . . . . . . 5328 1 583 . 1 1 53 53 ASN HB3 H 1 2.9 0.02 . 1 . . . . . . . . 5328 1 584 . 1 1 53 53 ASN HA H 1 4.44 0.02 . 1 . . . . . . . . 5328 1 585 . 1 1 54 54 PRO CG C 13 26.8 0.35 . 1 . . . . . . . . 5328 1 586 . 1 1 54 54 PRO HB2 H 1 1.625 0.02 . 1 . . . . . . . . 5328 1 587 . 1 1 54 54 PRO HB3 H 1 1.625 0.02 . 1 . . . . . . . . 5328 1 588 . 1 1 54 54 PRO HA H 1 3.94 0.02 . 1 . . . . . . . . 5328 1 589 . 1 1 54 54 PRO C C 13 177.8 0.35 . 1 . . . . . . . . 5328 1 590 . 1 1 54 54 PRO HD2 H 1 3.46 0.02 . 2 . . . . . . . . 5328 1 591 . 1 1 54 54 PRO HD3 H 1 3.76 0.02 . 2 . . . . . . . . 5328 1 592 . 1 1 54 54 PRO CA C 13 63.7 0.35 . 1 . . . . . . . . 5328 1 593 . 1 1 54 54 PRO CB C 13 34 0.35 . 1 . . . . . . . . 5328 1 594 . 1 1 54 54 PRO CD C 13 50.9 0.35 . 1 . . . . . . . . 5328 1 595 . 1 1 55 55 GLY N N 15 107.615 0.25 . 1 . . . . . . . . 5328 1 596 . 1 1 55 55 GLY HA2 H 1 4.200 0.02 . 2 . . . . . . . . 5328 1 597 . 1 1 55 55 GLY H H 1 8.222 0.02 . 1 . . . . . . . . 5328 1 598 . 1 1 55 55 GLY HA3 H 1 3.93 0.02 . 2 . . . . . . . . 5328 1 599 . 1 1 55 55 GLY CA C 13 44.9 0.35 . 1 . . . . . . . . 5328 1 600 . 1 1 55 55 GLY C C 13 176.3 0.35 . 1 . . . . . . . . 5328 1 601 . 1 1 56 56 SER N N 15 117.42 0.25 . 1 . . . . . . . . 5328 1 602 . 1 1 56 56 SER H H 1 8.718 0.02 . 1 . . . . . . . . 5328 1 603 . 1 1 56 56 SER HB2 H 1 3.947 0.02 . 1 . . . . . . . . 5328 1 604 . 1 1 56 56 SER CA C 13 61.4 0.35 . 1 . . . . . . . . 5328 1 605 . 1 1 56 56 SER HB3 H 1 3.947 0.02 . 1 . . . . . . . . 5328 1 606 . 1 1 56 56 SER CB C 13 63.4 0.35 . 1 . . . . . . . . 5328 1 607 . 1 1 56 56 SER HA H 1 4.217 0.02 . 1 . . . . . . . . 5328 1 608 . 1 1 56 56 SER C C 13 176.948 0.35 . 1 . . . . . . . . 5328 1 609 . 1 1 57 57 LYS N N 15 122.147 0.25 . 1 . . . . . . . . 5328 1 610 . 1 1 57 57 LYS H H 1 8.537 0.02 . 1 . . . . . . . . 5328 1 611 . 1 1 57 57 LYS HB2 H 1 1.72 0.02 . 2 . . . . . . . . 5328 1 612 . 1 1 57 57 LYS CA C 13 60.5 0.35 . 1 . . . . . . . . 5328 1 613 . 1 1 57 57 LYS HB3 H 1 1.454 0.02 . 2 . . . . . . . . 5328 1 614 . 1 1 57 57 LYS CB C 13 33.5 0.35 . 1 . . . . . . . . 5328 1 615 . 1 1 57 57 LYS HA H 1 3.75 0.02 . 1 . . . . . . . . 5328 1 616 . 1 1 57 57 LYS C C 13 178.225 0.35 . 1 . . . . . . . . 5328 1 617 . 1 1 58 58 LEU N N 15 117.365 0.25 . 1 . . . . . . . . 5328 1 618 . 1 1 58 58 LEU CG C 13 26.1 0.35 . 1 . . . . . . . . 5328 1 619 . 1 1 58 58 LEU HB2 H 1 1.12 0.02 . 2 . . . . . . . . 5328 1 620 . 1 1 58 58 LEU HB3 H 1 1.98 0.02 . 2 . . . . . . . . 5328 1 621 . 1 1 58 58 LEU HA H 1 3.94 0.02 . 1 . . . . . . . . 5328 1 622 . 1 1 58 58 LEU C C 13 177.8 0.35 . 1 . . . . . . . . 5328 1 623 . 1 1 58 58 LEU HD11 H 1 1.392 0.02 . 1 . . . . . . . . 5328 1 624 . 1 1 58 58 LEU HD12 H 1 1.392 0.02 . 1 . . . . . . . . 5328 1 625 . 1 1 58 58 LEU HD13 H 1 1.392 0.02 . 1 . . . . . . . . 5328 1 626 . 1 1 58 58 LEU HD21 H 1 1.392 0.02 . 1 . . . . . . . . 5328 1 627 . 1 1 58 58 LEU HD22 H 1 1.392 0.02 . 1 . . . . . . . . 5328 1 628 . 1 1 58 58 LEU HD23 H 1 1.392 0.02 . 1 . . . . . . . . 5328 1 629 . 1 1 58 58 LEU CD1 C 13 24.1 0.35 . 1 . . . . . . . . 5328 1 630 . 1 1 58 58 LEU CD2 C 13 24.1 0.35 . 1 . . . . . . . . 5328 1 631 . 1 1 58 58 LEU H H 1 7.506 0.02 . 1 . . . . . . . . 5328 1 632 . 1 1 58 58 LEU CA C 13 58.4 0.35 . 1 . . . . . . . . 5328 1 633 . 1 1 58 58 LEU HG H 1 0.854 0.02 . 1 . . . . . . . . 5328 1 634 . 1 1 58 58 LEU CB C 13 42.3 0.35 . 1 . . . . . . . . 5328 1 635 . 1 1 59 59 GLU N N 15 118.285 0.25 . 1 . . . . . . . . 5328 1 636 . 1 1 59 59 GLU CG C 13 36.7 0.35 . 1 . . . . . . . . 5328 1 637 . 1 1 59 59 GLU HB2 H 1 1.34 0.02 . 2 . . . . . . . . 5328 1 638 . 1 1 59 59 GLU HB3 H 1 1.975 0.02 . 2 . . . . . . . . 5328 1 639 . 1 1 59 59 GLU HA H 1 4.06 0.02 . 1 . . . . . . . . 5328 1 640 . 1 1 59 59 GLU C C 13 180 0.35 . 1 . . . . . . . . 5328 1 641 . 1 1 59 59 GLU H H 1 7.281 0.02 . 1 . . . . . . . . 5328 1 642 . 1 1 59 59 GLU CA C 13 59.3 0.35 . 1 . . . . . . . . 5328 1 643 . 1 1 59 59 GLU CB C 13 28.9 0.35 . 1 . . . . . . . . 5328 1 644 . 1 1 59 59 GLU HG2 H 1 2.81 0.02 . 1 . . . . . . . . 5328 1 645 . 1 1 59 59 GLU HG3 H 1 2.81 0.02 . 1 . . . . . . . . 5328 1 646 . 1 1 60 60 LYS N N 15 119.756 0.25 . 1 . . . . . . . . 5328 1 647 . 1 1 60 60 LYS CG C 13 25.1 0.35 . 1 . . . . . . . . 5328 1 648 . 1 1 60 60 LYS HB2 H 1 1.79 0.02 . 2 . . . . . . . . 5328 1 649 . 1 1 60 60 LYS HB3 H 1 1.73 0.02 . 2 . . . . . . . . 5328 1 650 . 1 1 60 60 LYS HA H 1 4.009 0.02 . 1 . . . . . . . . 5328 1 651 . 1 1 60 60 LYS C C 13 178.6 0.35 . 1 . . . . . . . . 5328 1 652 . 1 1 60 60 LYS HE2 H 1 2.86 0.02 . 1 . . . . . . . . 5328 1 653 . 1 1 60 60 LYS H H 1 7.634 0.02 . 1 . . . . . . . . 5328 1 654 . 1 1 60 60 LYS HE3 H 1 2.86 0.02 . 1 . . . . . . . . 5328 1 655 . 1 1 60 60 LYS CA C 13 59.0 0.35 . 1 . . . . . . . . 5328 1 656 . 1 1 60 60 LYS CB C 13 32.2 0.35 . 1 . . . . . . . . 5328 1 657 . 1 1 60 60 LYS HG2 H 1 0.88 0.02 . 1 . . . . . . . . 5328 1 658 . 1 1 60 60 LYS CD C 13 31.8 0.35 . 1 . . . . . . . . 5328 1 659 . 1 1 60 60 LYS HG3 H 1 0.88 0.02 . 1 . . . . . . . . 5328 1 660 . 1 1 60 60 LYS CE C 13 42.2 0.35 . 1 . . . . . . . . 5328 1 661 . 1 1 61 61 ALA N N 15 120.092 0.25 . 1 . . . . . . . . 5328 1 662 . 1 1 61 61 ALA H H 1 8.178 0.02 . 1 . . . . . . . . 5328 1 663 . 1 1 61 61 ALA CA C 13 55.9 0.35 . 1 . . . . . . . . 5328 1 664 . 1 1 61 61 ALA CB C 13 18.8 0.35 . 1 . . . . . . . . 5328 1 665 . 1 1 61 61 ALA HA H 1 3.76 0.02 . 1 . . . . . . . . 5328 1 666 . 1 1 61 61 ALA C C 13 180.1 0.35 . 1 . . . . . . . . 5328 1 667 . 1 1 61 61 ALA HB1 H 1 1.384 0.02 . 1 . . . . . . . . 5328 1 668 . 1 1 61 61 ALA HB2 H 1 1.384 0.02 . 1 . . . . . . . . 5328 1 669 . 1 1 61 61 ALA HB3 H 1 1.384 0.02 . 1 . . . . . . . . 5328 1 670 . 1 1 62 62 ARG N N 15 116.88 0.25 . 1 . . . . . . . . 5328 1 671 . 1 1 62 62 ARG HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5328 1 672 . 1 1 62 62 ARG HB3 H 1 1.82 0.02 . 1 . . . . . . . . 5328 1 673 . 1 1 62 62 ARG HA H 1 4.024 0.02 . 1 . . . . . . . . 5328 1 674 . 1 1 62 62 ARG C C 13 180.5 0.35 . 1 . . . . . . . . 5328 1 675 . 1 1 62 62 ARG HD2 H 1 3.123 0.02 . 1 . . . . . . . . 5328 1 676 . 1 1 62 62 ARG HD3 H 1 3.123 0.02 . 1 . . . . . . . . 5328 1 677 . 1 1 62 62 ARG H H 1 8.061 0.02 . 1 . . . . . . . . 5328 1 678 . 1 1 62 62 ARG CA C 13 59.2 0.35 . 1 . . . . . . . . 5328 1 679 . 1 1 62 62 ARG CB C 13 29.9 0.35 . 1 . . . . . . . . 5328 1 680 . 1 1 62 62 ARG HG2 H 1 1.0958 0.02 . 1 . . . . . . . . 5328 1 681 . 1 1 62 62 ARG CD C 13 42.8 0.35 . 1 . . . . . . . . 5328 1 682 . 1 1 62 62 ARG HG3 H 1 1.0958 0.02 . 1 . . . . . . . . 5328 1 683 . 1 1 63 63 ALA N N 15 121.935 0.25 . 1 . . . . . . . . 5328 1 684 . 1 1 63 63 ALA H H 1 7.876 0.02 . 1 . . . . . . . . 5328 1 685 . 1 1 63 63 ALA CA C 13 54.9 0.35 . 1 . . . . . . . . 5328 1 686 . 1 1 63 63 ALA CB C 13 18.2 0.35 . 1 . . . . . . . . 5328 1 687 . 1 1 63 63 ALA HA H 1 4.16 0.02 . 1 . . . . . . . . 5328 1 688 . 1 1 63 63 ALA C C 13 180.1 0.35 . 1 . . . . . . . . 5328 1 689 . 1 1 63 63 ALA HB1 H 1 1.44 0.02 . 1 . . . . . . . . 5328 1 690 . 1 1 63 63 ALA HB2 H 1 1.44 0.02 . 1 . . . . . . . . 5328 1 691 . 1 1 63 63 ALA HB3 H 1 1.44 0.02 . 1 . . . . . . . . 5328 1 692 . 1 1 64 64 LEU N N 15 115.677 0.25 . 1 . . . . . . . . 5328 1 693 . 1 1 64 64 LEU CG C 13 26 0.35 . 1 . . . . . . . . 5328 1 694 . 1 1 64 64 LEU HB2 H 1 1.59 0.02 . 2 . . . . . . . . 5328 1 695 . 1 1 64 64 LEU HB3 H 1 1.37 0.02 . 2 . . . . . . . . 5328 1 696 . 1 1 64 64 LEU HA H 1 4.237 0.02 . 1 . . . . . . . . 5328 1 697 . 1 1 64 64 LEU C C 13 177.4 0.35 . 1 . . . . . . . . 5328 1 698 . 1 1 64 64 LEU HD11 H 1 0.5831 0.02 . 1 . . . . . . . . 5328 1 699 . 1 1 64 64 LEU HD12 H 1 0.5831 0.02 . 1 . . . . . . . . 5328 1 700 . 1 1 64 64 LEU HD13 H 1 0.5831 0.02 . 1 . . . . . . . . 5328 1 701 . 1 1 64 64 LEU HD21 H 1 0.5831 0.02 . 1 . . . . . . . . 5328 1 702 . 1 1 64 64 LEU HD22 H 1 0.5831 0.02 . 1 . . . . . . . . 5328 1 703 . 1 1 64 64 LEU HD23 H 1 0.5831 0.02 . 1 . . . . . . . . 5328 1 704 . 1 1 64 64 LEU CD1 C 13 22.3 0.35 . 1 . . . . . . . . 5328 1 705 . 1 1 64 64 LEU CD2 C 13 22.3 0.35 . 1 . . . . . . . . 5328 1 706 . 1 1 64 64 LEU H H 1 7.547 0.02 . 1 . . . . . . . . 5328 1 707 . 1 1 64 64 LEU HG H 1 1.664 0.02 . 1 . . . . . . . . 5328 1 708 . 1 1 64 64 LEU CA C 13 54.6 0.35 . 1 . . . . . . . . 5328 1 709 . 1 1 64 64 LEU CB C 13 44.2 0.35 . 1 . . . . . . . . 5328 1 710 . 1 1 65 65 GLY N N 15 108.934 0.25 . 1 . . . . . . . . 5328 1 711 . 1 1 65 65 GLY HA2 H 1 3.95 0.02 . 2 . . . . . . . . 5328 1 712 . 1 1 65 65 GLY H H 1 7.705 0.02 . 1 . . . . . . . . 5328 1 713 . 1 1 65 65 GLY HA3 H 1 3.7 0.02 . 2 . . . . . . . . 5328 1 714 . 1 1 65 65 GLY CA C 13 46.3 0.35 . 1 . . . . . . . . 5328 1 715 . 1 1 65 65 GLY C C 13 175.2 0.35 . 1 . . . . . . . . 5328 1 716 . 1 1 66 66 VAL N N 15 125.285 0.25 . 1 . . . . . . . . 5328 1 717 . 1 1 66 66 VAL H H 1 8.1 0.02 . 1 . . . . . . . . 5328 1 718 . 1 1 66 66 VAL CA C 13 60.1 0.35 . 1 . . . . . . . . 5328 1 719 . 1 1 66 66 VAL CB C 13 33.8 0.35 . 1 . . . . . . . . 5328 1 720 . 1 1 66 66 VAL HA H 1 3.94 0.02 . 1 . . . . . . . . 5328 1 721 . 1 1 66 66 VAL C C 13 173.9 0.35 . 1 . . . . . . . . 5328 1 722 . 1 1 66 66 VAL HB H 1 1.625 0.02 . 1 . . . . . . . . 5328 1 723 . 1 1 67 67 PRO CG C 13 27.3 0.35 . 1 . . . . . . . . 5328 1 724 . 1 1 67 67 PRO HB2 H 1 1.99 0.02 . 1 . . . . . . . . 5328 1 725 . 1 1 67 67 PRO HB3 H 1 1.99 0.02 . 1 . . . . . . . . 5328 1 726 . 1 1 67 67 PRO HA H 1 4.39 0.02 . 1 . . . . . . . . 5328 1 727 . 1 1 67 67 PRO C C 13 175.9 0.35 . 1 . . . . . . . . 5328 1 728 . 1 1 67 67 PRO HD2 H 1 3.95 0.02 . 2 . . . . . . . . 5328 1 729 . 1 1 67 67 PRO HD3 H 1 3.73 0.02 . 2 . . . . . . . . 5328 1 730 . 1 1 67 67 PRO CA C 13 63.2 0.35 . 1 . . . . . . . . 5328 1 731 . 1 1 67 67 PRO CB C 13 32.8 0.35 . 1 . . . . . . . . 5328 1 732 . 1 1 67 67 PRO CD C 13 50.6 0.35 . 1 . . . . . . . . 5328 1 733 . 1 1 68 68 THR N N 15 108.652 0.25 . 1 . . . . . . . . 5328 1 734 . 1 1 68 68 THR H H 1 7.984 0.02 . 1 . . . . . . . . 5328 1 735 . 1 1 68 68 THR CA C 13 58.9 0.35 . 1 . . . . . . . . 5328 1 736 . 1 1 68 68 THR CB C 13 71.7 0.35 . 1 . . . . . . . . 5328 1 737 . 1 1 68 68 THR HA H 1 5.56 0.02 . 1 . . . . . . . . 5328 1 738 . 1 1 68 68 THR C C 13 175.3 0.35 . 1 . . . . . . . . 5328 1 739 . 1 1 68 68 THR HG21 H 1 1.051 0.02 . 1 . . . . . . . . 5328 1 740 . 1 1 68 68 THR HG22 H 1 1.051 0.02 . 1 . . . . . . . . 5328 1 741 . 1 1 68 68 THR HG23 H 1 1.051 0.02 . 1 . . . . . . . . 5328 1 742 . 1 1 68 68 THR CG2 C 13 21.5 0.35 . 1 . . . . . . . . 5328 1 743 . 1 1 68 68 THR HB H 1 4.162 0.02 . 1 . . . . . . . . 5328 1 744 . 1 1 69 69 LEU N N 15 120.808 0.25 . 1 . . . . . . . . 5328 1 745 . 1 1 69 69 LEU HB2 H 1 1.37 0.02 . 2 . . . . . . . . 5328 1 746 . 1 1 69 69 LEU HB3 H 1 1.468 0.02 . 2 . . . . . . . . 5328 1 747 . 1 1 69 69 LEU HA H 1 5.07 0.02 . 1 . . . . . . . . 5328 1 748 . 1 1 69 69 LEU C C 13 177.7 0.35 . 1 . . . . . . . . 5328 1 749 . 1 1 69 69 LEU H H 1 8.798 0.02 . 1 . . . . . . . . 5328 1 750 . 1 1 69 69 LEU CA C 13 53.2 0.35 . 1 . . . . . . . . 5328 1 751 . 1 1 69 69 LEU HG H 1 0.63 0.02 . 1 . . . . . . . . 5328 1 752 . 1 1 69 69 LEU CB C 13 47.0 0.35 . 1 . . . . . . . . 5328 1 753 . 1 1 70 70 THR N N 15 112.926 0.25 . 1 . . . . . . . . 5328 1 754 . 1 1 70 70 THR H H 1 8.896 0.02 . 1 . . . . . . . . 5328 1 755 . 1 1 70 70 THR CA C 13 61.2 0.35 . 1 . . . . . . . . 5328 1 756 . 1 1 70 70 THR CB C 13 70.8 0.35 . 1 . . . . . . . . 5328 1 757 . 1 1 70 70 THR HA H 1 4.63 0.02 . 1 . . . . . . . . 5328 1 758 . 1 1 70 70 THR C C 13 175.3 0.35 . 1 . . . . . . . . 5328 1 759 . 1 1 70 70 THR HG21 H 1 1.26 0.02 . 1 . . . . . . . . 5328 1 760 . 1 1 70 70 THR HG22 H 1 1.26 0.02 . 1 . . . . . . . . 5328 1 761 . 1 1 70 70 THR HG23 H 1 1.26 0.02 . 1 . . . . . . . . 5328 1 762 . 1 1 70 70 THR CG2 C 13 22.1 0.35 . 1 . . . . . . . . 5328 1 763 . 1 1 70 70 THR HB H 1 4.742 0.02 . 1 . . . . . . . . 5328 1 764 . 1 1 71 71 GLU N N 15 122.094 0.25 . 1 . . . . . . . . 5328 1 765 . 1 1 71 71 GLU CG C 13 36.1 0.35 . 1 . . . . . . . . 5328 1 766 . 1 1 71 71 GLU HB2 H 1 1.95 0.02 . 1 . . . . . . . . 5328 1 767 . 1 1 71 71 GLU HB3 H 1 1.95 0.02 . 1 . . . . . . . . 5328 1 768 . 1 1 71 71 GLU HA H 1 3.33 0.02 . 1 . . . . . . . . 5328 1 769 . 1 1 71 71 GLU C C 13 177.6 0.35 . 1 . . . . . . . . 5328 1 770 . 1 1 71 71 GLU H H 1 9.151 0.02 . 1 . . . . . . . . 5328 1 771 . 1 1 71 71 GLU CA C 13 60.8 0.35 . 1 . . . . . . . . 5328 1 772 . 1 1 71 71 GLU CB C 13 29.8 0.35 . 1 . . . . . . . . 5328 1 773 . 1 1 71 71 GLU HG2 H 1 2.192 0.02 . 1 . . . . . . . . 5328 1 774 . 1 1 71 71 GLU HG3 H 1 2.192 0.02 . 1 . . . . . . . . 5328 1 775 . 1 1 72 72 GLU N N 15 115.702 0.25 . 1 . . . . . . . . 5328 1 776 . 1 1 72 72 GLU CG C 13 36.7 0.35 . 1 . . . . . . . . 5328 1 777 . 1 1 72 72 GLU HB2 H 1 1.94 0.02 . 1 . . . . . . . . 5328 1 778 . 1 1 72 72 GLU HB3 H 1 1.94 0.02 . 1 . . . . . . . . 5328 1 779 . 1 1 72 72 GLU HA H 1 3.96 0.02 . 1 . . . . . . . . 5328 1 780 . 1 1 72 72 GLU C C 13 180.4 0.35 . 1 . . . . . . . . 5328 1 781 . 1 1 72 72 GLU H H 1 8.359 0.02 . 1 . . . . . . . . 5328 1 782 . 1 1 72 72 GLU CA C 13 60 0.35 . 1 . . . . . . . . 5328 1 783 . 1 1 72 72 GLU CB C 13 29.5 0.35 . 1 . . . . . . . . 5328 1 784 . 1 1 72 72 GLU HG2 H 1 2.23 0.02 . 1 . . . . . . . . 5328 1 785 . 1 1 72 72 GLU HG3 H 1 2.23 0.02 . 1 . . . . . . . . 5328 1 786 . 1 1 73 73 GLU N N 15 118.975 0.25 . 1 . . . . . . . . 5328 1 787 . 1 1 73 73 GLU H H 1 7.584 0.02 . 1 . . . . . . . . 5328 1 788 . 1 1 73 73 GLU HB2 H 1 1.895 0.02 . 1 . . . . . . . . 5328 1 789 . 1 1 73 73 GLU CA C 13 59 0.35 . 1 . . . . . . . . 5328 1 790 . 1 1 73 73 GLU HB3 H 1 1.895 0.02 . 1 . . . . . . . . 5328 1 791 . 1 1 73 73 GLU CB C 13 30.4 0.35 . 1 . . . . . . . . 5328 1 792 . 1 1 73 73 GLU HA H 1 3.77 0.02 . 1 . . . . . . . . 5328 1 793 . 1 1 73 73 GLU C C 13 180.5 0.35 . 1 . . . . . . . . 5328 1 794 . 1 1 74 74 LEU N N 15 123.004 0.25 . 1 . . . . . . . . 5328 1 795 . 1 1 74 74 LEU CG C 13 24.8 0.35 . 1 . . . . . . . . 5328 1 796 . 1 1 74 74 LEU HB2 H 1 1.044 0.02 . 2 . . . . . . . . 5328 1 797 . 1 1 74 74 LEU HB3 H 1 2.1 0.02 . 2 . . . . . . . . 5328 1 798 . 1 1 74 74 LEU HA H 1 3.86 0.02 . 1 . . . . . . . . 5328 1 799 . 1 1 74 74 LEU C C 13 178.5 0.35 . 1 . . . . . . . . 5328 1 800 . 1 1 74 74 LEU HD11 H 1 0.413 0.02 . 1 . . . . . . . . 5328 1 801 . 1 1 74 74 LEU HD12 H 1 0.413 0.02 . 1 . . . . . . . . 5328 1 802 . 1 1 74 74 LEU HD13 H 1 0.413 0.02 . 1 . . . . . . . . 5328 1 803 . 1 1 74 74 LEU HD21 H 1 0.413 0.02 . 1 . . . . . . . . 5328 1 804 . 1 1 74 74 LEU HD22 H 1 0.413 0.02 . 1 . . . . . . . . 5328 1 805 . 1 1 74 74 LEU HD23 H 1 0.413 0.02 . 1 . . . . . . . . 5328 1 806 . 1 1 74 74 LEU CD1 C 13 23 0.35 . 1 . . . . . . . . 5328 1 807 . 1 1 74 74 LEU CD2 C 13 23 0.35 . 1 . . . . . . . . 5328 1 808 . 1 1 74 74 LEU H H 1 8.693 0.02 . 1 . . . . . . . . 5328 1 809 . 1 1 74 74 LEU HG H 1 0.477 0.02 . 1 . . . . . . . . 5328 1 810 . 1 1 74 74 LEU CA C 13 58.4 0.35 . 1 . . . . . . . . 5328 1 811 . 1 1 74 74 LEU CB C 13 40.1 0.35 . 1 . . . . . . . . 5328 1 812 . 1 1 75 75 TYR N N 15 117.995 0.25 . 1 . . . . . . . . 5328 1 813 . 1 1 75 75 TYR CG C 13 119.5 0.35 . 1 . . . . . . . . 5328 1 814 . 1 1 75 75 TYR HB2 H 1 3 0.02 . 1 . . . . . . . . 5328 1 815 . 1 1 75 75 TYR HB3 H 1 3 0.02 . 1 . . . . . . . . 5328 1 816 . 1 1 75 75 TYR HA H 1 4.17 0.02 . 1 . . . . . . . . 5328 1 817 . 1 1 75 75 TYR C C 13 179.1 0.35 . 1 . . . . . . . . 5328 1 818 . 1 1 75 75 TYR HD1 H 1 6.917 0.02 . 1 . . . . . . . . 5328 1 819 . 1 1 75 75 TYR HD2 H 1 6.917 0.02 . 1 . . . . . . . . 5328 1 820 . 1 1 75 75 TYR CD1 C 13 132 0.35 . 1 . . . . . . . . 5328 1 821 . 1 1 75 75 TYR HE1 H 1 6.525 0.02 . 1 . . . . . . . . 5328 1 822 . 1 1 75 75 TYR CD2 C 13 132 0.35 . 1 . . . . . . . . 5328 1 823 . 1 1 75 75 TYR HE2 H 1 6.525 0.02 . 1 . . . . . . . . 5328 1 824 . 1 1 75 75 TYR CE1 C 13 119.2 0.35 . 1 . . . . . . . . 5328 1 825 . 1 1 75 75 TYR CE2 C 13 119.2 0.35 . 1 . . . . . . . . 5328 1 826 . 1 1 75 75 TYR H H 1 7.844 0.02 . 1 . . . . . . . . 5328 1 827 . 1 1 75 75 TYR CA C 13 61.4 0.35 . 1 . . . . . . . . 5328 1 828 . 1 1 75 75 TYR CB C 13 36.1 0.35 . 1 . . . . . . . . 5328 1 829 . 1 1 76 76 ARG N N 15 119.653 0.25 . 1 . . . . . . . . 5328 1 830 . 1 1 76 76 ARG HB2 H 1 1.86 0.02 . 1 . . . . . . . . 5328 1 831 . 1 1 76 76 ARG HB3 H 1 1.86 0.02 . 1 . . . . . . . . 5328 1 832 . 1 1 76 76 ARG HA H 1 4.14 0.02 . 1 . . . . . . . . 5328 1 833 . 1 1 76 76 ARG C C 13 179.7 0.35 . 1 . . . . . . . . 5328 1 834 . 1 1 76 76 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . 5328 1 835 . 1 1 76 76 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 5328 1 836 . 1 1 76 76 ARG H H 1 7.982 0.02 . 1 . . . . . . . . 5328 1 837 . 1 1 76 76 ARG CA C 13 59.8 0.35 . 1 . . . . . . . . 5328 1 838 . 1 1 76 76 ARG CB C 13 30.5 0.35 . 1 . . . . . . . . 5328 1 839 . 1 1 77 77 LEU N N 15 124.262 0.25 . 1 . . . . . . . . 5328 1 840 . 1 1 77 77 LEU CG C 13 31.8 0.35 . 1 . . . . . . . . 5328 1 841 . 1 1 77 77 LEU HB2 H 1 1.45 0.02 . 2 . . . . . . . . 5328 1 842 . 1 1 77 77 LEU HB3 H 1 1.89 0.02 . 2 . . . . . . . . 5328 1 843 . 1 1 77 77 LEU HA H 1 4.146 0.02 . 1 . . . . . . . . 5328 1 844 . 1 1 77 77 LEU C C 13 179.3 0.35 . 1 . . . . . . . . 5328 1 845 . 1 1 77 77 LEU HD11 H 1 0.042 0.02 . 2 . . . . . . . . 5328 1 846 . 1 1 77 77 LEU HD12 H 1 0.042 0.02 . 2 . . . . . . . . 5328 1 847 . 1 1 77 77 LEU HD13 H 1 0.042 0.02 . 2 . . . . . . . . 5328 1 848 . 1 1 77 77 LEU HD21 H 1 0.531 0.02 . 2 . . . . . . . . 5328 1 849 . 1 1 77 77 LEU HD22 H 1 0.531 0.02 . 2 . . . . . . . . 5328 1 850 . 1 1 77 77 LEU HD23 H 1 0.531 0.02 . 2 . . . . . . . . 5328 1 851 . 1 1 77 77 LEU CD1 C 13 24.7 0.35 . 1 . . . . . . . . 5328 1 852 . 1 1 77 77 LEU CD2 C 13 24.7 0.35 . 1 . . . . . . . . 5328 1 853 . 1 1 77 77 LEU H H 1 7.903 0.02 . 1 . . . . . . . . 5328 1 854 . 1 1 77 77 LEU CA C 13 59.1 0.35 . 1 . . . . . . . . 5328 1 855 . 1 1 77 77 LEU CB C 13 41.7 0.35 . 1 . . . . . . . . 5328 1 856 . 1 1 78 78 LEU N N 15 118.024 0.25 . 1 . . . . . . . . 5328 1 857 . 1 1 78 78 LEU HB2 H 1 1.19 0.02 . 2 . . . . . . . . 5328 1 858 . 1 1 78 78 LEU HB3 H 1 1.9 0.02 . 2 . . . . . . . . 5328 1 859 . 1 1 78 78 LEU HA H 1 3.66 0.02 . 1 . . . . . . . . 5328 1 860 . 1 1 78 78 LEU C C 13 181.5 0.35 . 1 . . . . . . . . 5328 1 861 . 1 1 78 78 LEU HD11 H 1 0.58 0.02 . 2 . . . . . . . . 5328 1 862 . 1 1 78 78 LEU HD12 H 1 0.58 0.02 . 2 . . . . . . . . 5328 1 863 . 1 1 78 78 LEU HD13 H 1 0.58 0.02 . 2 . . . . . . . . 5328 1 864 . 1 1 78 78 LEU HD21 H 1 0.5 0.02 . 2 . . . . . . . . 5328 1 865 . 1 1 78 78 LEU HD22 H 1 0.5 0.02 . 2 . . . . . . . . 5328 1 866 . 1 1 78 78 LEU HD23 H 1 0.5 0.02 . 2 . . . . . . . . 5328 1 867 . 1 1 78 78 LEU CD1 C 13 23.2 0.35 . 2 . . . . . . . . 5328 1 868 . 1 1 78 78 LEU CD2 C 13 24 0.35 . 2 . . . . . . . . 5328 1 869 . 1 1 78 78 LEU H H 1 8.497 0.02 . 1 . . . . . . . . 5328 1 870 . 1 1 78 78 LEU CA C 13 58.8 0.35 . 1 . . . . . . . . 5328 1 871 . 1 1 78 78 LEU CB C 13 41.1 0.35 . 1 . . . . . . . . 5328 1 872 . 1 1 79 79 GLU N N 15 123.046 0.25 . 1 . . . . . . . . 5328 1 873 . 1 1 79 79 GLU CG C 13 35.8 0.35 . 1 . . . . . . . . 5328 1 874 . 1 1 79 79 GLU HB2 H 1 1.95 0.02 . 1 . . . . . . . . 5328 1 875 . 1 1 79 79 GLU HB3 H 1 1.95 0.02 . 1 . . . . . . . . 5328 1 876 . 1 1 79 79 GLU HA H 1 4.25 0.02 . 1 . . . . . . . . 5328 1 877 . 1 1 79 79 GLU C C 13 180 0.35 . 1 . . . . . . . . 5328 1 878 . 1 1 79 79 GLU H H 1 8.421 0.02 . 1 . . . . . . . . 5328 1 879 . 1 1 79 79 GLU CA C 13 59.4 0.35 . 1 . . . . . . . . 5328 1 880 . 1 1 79 79 GLU CB C 13 30.1 0.35 . 1 . . . . . . . . 5328 1 881 . 1 1 79 79 GLU HG2 H 1 2.4 0.02 . 1 . . . . . . . . 5328 1 882 . 1 1 79 79 GLU HG3 H 1 2.4 0.02 . 1 . . . . . . . . 5328 1 883 . 1 1 80 80 ALA N N 15 122.974 0.25 . 1 . . . . . . . . 5328 1 884 . 1 1 80 80 ALA H H 1 8.046 0.02 . 1 . . . . . . . . 5328 1 885 . 1 1 80 80 ALA CA C 13 55.2 0.35 . 1 . . . . . . . . 5328 1 886 . 1 1 80 80 ALA CB C 13 18.2 0.35 . 1 . . . . . . . . 5328 1 887 . 1 1 80 80 ALA HA H 1 4.1 0.02 . 1 . . . . . . . . 5328 1 888 . 1 1 80 80 ALA C C 13 181.2 0.35 . 1 . . . . . . . . 5328 1 889 . 1 1 80 80 ALA HB1 H 1 1.52 0.02 . 1 . . . . . . . . 5328 1 890 . 1 1 80 80 ALA HB2 H 1 1.52 0.02 . 1 . . . . . . . . 5328 1 891 . 1 1 80 80 ALA HB3 H 1 1.52 0.02 . 1 . . . . . . . . 5328 1 892 . 1 1 81 81 ARG N N 15 112.862 0.25 . 1 . . . . . . . . 5328 1 893 . 1 1 81 81 ARG HB2 H 1 1.7 0.02 . 1 . . . . . . . . 5328 1 894 . 1 1 81 81 ARG HB3 H 1 1.7 0.02 . 1 . . . . . . . . 5328 1 895 . 1 1 81 81 ARG HA H 1 4.27 0.02 . 1 . . . . . . . . 5328 1 896 . 1 1 81 81 ARG C C 13 178.2 0.35 . 1 . . . . . . . . 5328 1 897 . 1 1 81 81 ARG HD2 H 1 3.16 0.02 . 1 . . . . . . . . 5328 1 898 . 1 1 81 81 ARG HD3 H 1 3.16 0.02 . 1 . . . . . . . . 5328 1 899 . 1 1 81 81 ARG H H 1 8.176 0.02 . 1 . . . . . . . . 5328 1 900 . 1 1 81 81 ARG CA C 13 57.1 0.35 . 1 . . . . . . . . 5328 1 901 . 1 1 81 81 ARG CB C 13 31.3 0.35 . 2 . . . . . . . . 5328 1 902 . 1 1 81 81 ARG CD C 13 42.5 0.35 . 2 . . . . . . . . 5328 1 903 . 1 1 82 82 THR N N 15 105.708 0.25 . 1 . . . . . . . . 5328 1 904 . 1 1 82 82 THR H H 1 7.964 0.02 . 1 . . . . . . . . 5328 1 905 . 1 1 82 82 THR CA C 13 62.8 0.35 . 1 . . . . . . . . 5328 1 906 . 1 1 82 82 THR CB C 13 71.8 0.35 . 1 . . . . . . . . 5328 1 907 . 1 1 82 82 THR HA H 1 4.4 0.02 . 1 . . . . . . . . 5328 1 908 . 1 1 82 82 THR C C 13 176.9 0.35 . 1 . . . . . . . . 5328 1 909 . 1 1 82 82 THR HG21 H 1 1.11 0.02 . 1 . . . . . . . . 5328 1 910 . 1 1 82 82 THR HG22 H 1 1.11 0.02 . 1 . . . . . . . . 5328 1 911 . 1 1 82 82 THR HG23 H 1 1.11 0.02 . 1 . . . . . . . . 5328 1 912 . 1 1 82 82 THR CG2 C 13 21.4 0.35 . 1 . . . . . . . . 5328 1 913 . 1 1 82 82 THR HB H 1 4.12 0.02 . 1 . . . . . . . . 5328 1 914 . 1 1 83 83 GLY N N 15 111.72 0.25 . 1 . . . . . . . . 5328 1 915 . 1 1 83 83 GLY HA2 H 1 4.09 0.02 . 2 . . . . . . . . 5328 1 916 . 1 1 83 83 GLY H H 1 8.233 0.02 . 1 . . . . . . . . 5328 1 917 . 1 1 83 83 GLY HA3 H 1 3.8 0.02 . 2 . . . . . . . . 5328 1 918 . 1 1 83 83 GLY CA C 13 46.1 0.35 . 1 . . . . . . . . 5328 1 919 . 1 1 83 83 GLY C C 13 173.8 0.35 . 1 . . . . . . . . 5328 1 920 . 1 1 84 84 LYS N N 15 120.662 0.25 . 1 . . . . . . . . 5328 1 921 . 1 1 84 84 LYS CG C 13 25 0.35 . 1 . . . . . . . . 5328 1 922 . 1 1 84 84 LYS HB2 H 1 1.54 0.02 . 1 . . . . . . . . 5328 1 923 . 1 1 84 84 LYS HB3 H 1 1.54 0.02 . 1 . . . . . . . . 5328 1 924 . 1 1 84 84 LYS HA H 1 4.47 0.02 . 1 . . . . . . . . 5328 1 925 . 1 1 84 84 LYS C C 13 175.4 0.35 . 1 . . . . . . . . 5328 1 926 . 1 1 84 84 LYS HD2 H 1 2.858 0.02 . 1 . . . . . . . . 5328 1 927 . 1 1 84 84 LYS HD3 H 1 2.858 0.02 . 1 . . . . . . . . 5328 1 928 . 1 1 84 84 LYS H H 1 8.011 0.02 . 1 . . . . . . . . 5328 1 929 . 1 1 84 84 LYS CA C 13 54.6 0.35 . 1 . . . . . . . . 5328 1 930 . 1 1 84 84 LYS CB C 13 35.1 0.35 . 1 . . . . . . . . 5328 1 931 . 1 1 84 84 LYS HG2 H 1 0.5588 0.02 . 2 . . . . . . . . 5328 1 932 . 1 1 84 84 LYS HG3 H 1 1.24 0.02 . 2 . . . . . . . . 5328 1 933 . 1 1 84 84 LYS CE C 13 42.3 0.35 . 1 . . . . . . . . 5328 1 934 . 1 1 85 85 LYS N N 15 118.111 0.25 . 1 . . . . . . . . 5328 1 935 . 1 1 85 85 LYS CG C 13 24.9 0.35 . 1 . . . . . . . . 5328 1 936 . 1 1 85 85 LYS HB2 H 1 1.515 0.02 . 2 . . . . . . . . 5328 1 937 . 1 1 85 85 LYS HB3 H 1 1.95 0.02 . 2 . . . . . . . . 5328 1 938 . 1 1 85 85 LYS HA H 1 4.16 0.02 . 1 . . . . . . . . 5328 1 939 . 1 1 85 85 LYS C C 13 179.3 0.35 . 1 . . . . . . . . 5328 1 940 . 1 1 85 85 LYS HE2 H 1 2.862 0.02 . 1 . . . . . . . . 5328 1 941 . 1 1 85 85 LYS H H 1 8.338 0.02 . 1 . . . . . . . . 5328 1 942 . 1 1 85 85 LYS CA C 13 55.4 0.35 . 1 . . . . . . . . 5328 1 943 . 1 1 85 85 LYS HE3 H 1 2.862 0.02 . 1 . . . . . . . . 5328 1 944 . 1 1 85 85 LYS CB C 13 33.4 0.35 . 1 . . . . . . . . 5328 1 945 . 1 1 85 85 LYS CE C 13 42.2 0.35 . 1 . . . . . . . . 5328 1 946 . 1 1 86 86 ALA N N 15 126.3 0.25 . 1 . . . . . . . . 5328 1 947 . 1 1 86 86 ALA H H 1 9.593 0.02 . 1 . . . . . . . . 5328 1 948 . 1 1 86 86 ALA CA C 13 56.1 0.35 . 1 . . . . . . . . 5328 1 949 . 1 1 86 86 ALA CB C 13 17.7 0.35 . 1 . . . . . . . . 5328 1 950 . 1 1 86 86 ALA HA H 1 3.687 0.02 . 1 . . . . . . . . 5328 1 951 . 1 1 86 86 ALA C C 13 179.8 0.35 . 1 . . . . . . . . 5328 1 952 . 1 1 86 86 ALA HB1 H 1 1.06 0.02 . 1 . . . . . . . . 5328 1 953 . 1 1 86 86 ALA HB2 H 1 1.06 0.02 . 1 . . . . . . . . 5328 1 954 . 1 1 86 86 ALA HB3 H 1 1.06 0.02 . 1 . . . . . . . . 5328 1 955 . 1 1 87 87 GLU N N 15 114.349 0.25 . 1 . . . . . . . . 5328 1 956 . 1 1 87 87 GLU CG C 13 36.4 0.35 . 1 . . . . . . . . 5328 1 957 . 1 1 87 87 GLU HB2 H 1 1.56 0.02 . 1 . . . . . . . . 5328 1 958 . 1 1 87 87 GLU HB3 H 1 1.56 0.02 . 1 . . . . . . . . 5328 1 959 . 1 1 87 87 GLU HA H 1 3.86 0.02 . 1 . . . . . . . . 5328 1 960 . 1 1 87 87 GLU C C 13 178.5 0.35 . 1 . . . . . . . . 5328 1 961 . 1 1 87 87 GLU H H 1 8.97 0.02 . 1 . . . . . . . . 5328 1 962 . 1 1 87 87 GLU CA C 13 59.2 0.35 . 1 . . . . . . . . 5328 1 963 . 1 1 87 87 GLU CB C 13 28.8 0.35 . 1 . . . . . . . . 5328 1 964 . 1 1 87 87 GLU HG2 H 1 2.14 0.02 . 1 . . . . . . . . 5328 1 965 . 1 1 87 87 GLU HG3 H 1 2.14 0.02 . 1 . . . . . . . . 5328 1 966 . 1 1 88 88 GLU N N 15 117.619 0.25 . 1 . . . . . . . . 5328 1 967 . 1 1 88 88 GLU CG C 13 36.1 0.35 . 1 . . . . . . . . 5328 1 968 . 1 1 88 88 GLU HB2 H 1 1.99 0.02 . 1 . . . . . . . . 5328 1 969 . 1 1 88 88 GLU HB3 H 1 1.99 0.02 . 1 . . . . . . . . 5328 1 970 . 1 1 88 88 GLU HA H 1 4.046 0.02 . 1 . . . . . . . . 5328 1 971 . 1 1 88 88 GLU C C 13 178 0.35 . 1 . . . . . . . . 5328 1 972 . 1 1 88 88 GLU H H 1 7.513 0.02 . 1 . . . . . . . . 5328 1 973 . 1 1 88 88 GLU CA C 13 57.5 0.35 . 1 . . . . . . . . 5328 1 974 . 1 1 88 88 GLU CB C 13 30.1 0.35 . 1 . . . . . . . . 5328 1 975 . 1 1 88 88 GLU HG2 H 1 2.192 0.02 . 1 . . . . . . . . 5328 1 976 . 1 1 88 88 GLU HG3 H 1 2.192 0.02 . 1 . . . . . . . . 5328 1 977 . 1 1 89 89 LEU N N 15 119.542 0.25 . 1 . . . . . . . . 5328 1 978 . 1 1 89 89 LEU CG C 13 26.2 0.35 . 1 . . . . . . . . 5328 1 979 . 1 1 89 89 LEU HB2 H 1 1.35 0.02 . 2 . . . . . . . . 5328 1 980 . 1 1 89 89 LEU HB3 H 1 1.784 0.02 . 2 . . . . . . . . 5328 1 981 . 1 1 89 89 LEU HA H 1 4.1 0.02 . 1 . . . . . . . . 5328 1 982 . 1 1 89 89 LEU C C 13 178 0.35 . 1 . . . . . . . . 5328 1 983 . 1 1 89 89 LEU CD1 C 13 23 0.35 . 1 . . . . . . . . 5328 1 984 . 1 1 89 89 LEU CD2 C 13 23 0.35 . 1 . . . . . . . . 5328 1 985 . 1 1 89 89 LEU H H 1 7.631 0.02 . 1 . . . . . . . . 5328 1 986 . 1 1 89 89 LEU CA C 13 56.2 0.35 . 1 . . . . . . . . 5328 1 987 . 1 1 89 89 LEU HG H 1 0.695 0.02 . 1 . . . . . . . . 5328 1 988 . 1 1 89 89 LEU CB C 13 43.3 0.35 . 1 . . . . . . . . 5328 1 989 . 1 1 90 90 VAL N N 15 114.352 0.25 . 1 . . . . . . . . 5328 1 990 . 1 1 90 90 VAL H H 1 7.67 0.02 . 1 . . . . . . . . 5328 1 991 . 1 1 90 90 VAL CA C 13 63.0 0.35 . 1 . . . . . . . . 5328 1 992 . 1 1 90 90 VAL CB C 13 32.8 0.35 . 1 . . . . . . . . 5328 1 993 . 1 1 90 90 VAL HG11 H 1 0.689 0.02 . 1 . . . . . . . . 5328 1 994 . 1 1 90 90 VAL HG12 H 1 0.689 0.02 . 1 . . . . . . . . 5328 1 995 . 1 1 90 90 VAL HG13 H 1 0.689 0.02 . 1 . . . . . . . . 5328 1 996 . 1 1 90 90 VAL CG1 C 13 24.2 0.35 . 2 . . . . . . . . 5328 1 997 . 1 1 90 90 VAL HA H 1 3.935 0.02 . 1 . . . . . . . . 5328 1 998 . 1 1 90 90 VAL C C 13 178 0.35 . 1 . . . . . . . . 5328 1 999 . 1 1 90 90 VAL HG21 H 1 0.689 0.02 . 1 . . . . . . . . 5328 1 1000 . 1 1 90 90 VAL HG22 H 1 0.689 0.02 . 1 . . . . . . . . 5328 1 1001 . 1 1 90 90 VAL HG23 H 1 0.689 0.02 . 1 . . . . . . . . 5328 1 1002 . 1 1 90 90 VAL CG2 C 13 20.1 0.35 . 2 . . . . . . . . 5328 1 1003 . 1 1 90 90 VAL HB H 1 1.93 0.02 . 1 . . . . . . . . 5328 1 1004 . 1 1 91 91 GLY N N 15 110.175 0.25 . 1 . . . . . . . . 5328 1 1005 . 1 1 91 91 GLY HA2 H 1 3.898 0.02 . 1 . . . . . . . . 5328 1 1006 . 1 1 91 91 GLY H H 1 7.811 0.02 . 1 . . . . . . . . 5328 1 1007 . 1 1 91 91 GLY HA3 H 1 3.898 0.02 . 1 . . . . . . . . 5328 1 1008 . 1 1 91 91 GLY CA C 13 45.3 0.35 . 1 . . . . . . . . 5328 1 1009 . 1 1 92 92 SER N N 15 120.726 0.25 . 1 . . . . . . . . 5328 1 1010 . 1 1 92 92 SER H H 1 7.727 0.02 . 1 . . . . . . . . 5328 1 1011 . 1 1 92 92 SER CA C 13 60.0 0.35 . 1 . . . . . . . . 5328 1 1012 . 1 1 92 92 SER CB C 13 64.9 0.35 . 1 . . . . . . . . 5328 1 stop_ save_