data_6069 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6069 _Entry.Title ; Chemical Shift Assignments for Precarnobacteriocin B2 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2004-01-08 _Entry.Accession_date 2004-01-09 _Entry.Last_release_date 2004-06-30 _Entry.Original_release_date 2004-06-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Tara Sprules . . . 6069 2 Karen Kawulka . E. . 6069 3 Alan Gibbs . C. . 6069 4 David Wishart . S. . 6069 5 John Vederas . C. . 6069 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6069 coupling_constants 1 6069 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 6069 '1H chemical shifts' 376 6069 '15N chemical shifts' 74 6069 'coupling constants' 49 6069 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 . . 2004-06-30 2004-01-08 original author . 6069 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6069 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15096213 _Citation.Full_citation . _Citation.Title ; NMR Solution Structure of the Precursor for Carnobacteriocin B2, an Antimicrobial Peptide from Carnobacterium piscicola. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 271 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1748 _Citation.Page_last 1756 _Citation.Year 2004 _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 Tara Sprules . . . 6069 1 2 Karen Kawulka . E. . 6069 1 3 Alan Gibbs . C. . 6069 1 4 David Wishart . S. . 6069 1 5 John Vederas . C. . 6069 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antibacterials 6069 1 bacteriocin 6069 1 'NMR structure' 6069 1 'precarnobacteriocin B2' 6069 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 6069 _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, G. W., Zhu, G., Pfeifer, J. & Bax, A. J. Biomol. NMR. 6, 277-93 ; _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Delaglio F. . . 6069 2 2 S. Grzesiek S. . . 6069 2 3 'G. W.' Vuister G. W. . 6069 2 4 G. Zhu G. . . 6069 2 5 J. Pfeifer J. . . 6069 2 6 A. Bax A. . . 6069 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 6069 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Johnson, B. A. & Blevins, R. A. J. Biomol. NMR. 4, 603-614 ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_preCbnB2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_preCbnB2 _Assembly.Entry_ID 6069 _Assembly.ID 1 _Assembly.Name 'Precarnobacteriocin B2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6069 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 preCbnB2 1 $preCbnB2 . . . native . . . . . 6069 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 6069 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1RY3 . . . . . . 6069 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Precarnobacteriocin B2' system 6069 1 preCbnB2 abbreviation 6069 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID antibacterial 6069 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_preCbnB2 _Entity.Sf_category entity _Entity.Sf_framecode preCbnB2 _Entity.Entry_ID 6069 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'precarnobacteriocin B2' _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 ; MNSVKELNVKEMKQLHGGVN YGNGVSCSKTKCSVNWGQAF QERYTAGINSFVSGVASGAG SIGR ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6739 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT P38580 . 'Bacteriocin carnobacteriocin B2 precursor (Carnocin CP52)' . . . . . 100.00 66 100.00 100.00 6.42e-29 . . . . 6069 1 . . GenBank AAB81310 . 'carnobacteriocin B2 [Carnobacterium piscicola]' . . . . . 100.00 66 100.00 100.00 6.42e-29 . . . . 6069 1 . . GenBank AAB18989 . 'putative carnocin CP52 [Carnobacterium piscicola]' . . . . . 100.00 66 100.00 100.00 6.42e-29 . . . . 6069 1 . . GenBank AAA72431 . 'carnobacteriocin B2' . . . . . 100.00 66 100.00 100.00 6.42e-29 . . . . 6069 1 . . PDB 1RY3 . 'Nmr Solution Structure Of The Precursor For Carnobacteriocin B2, An Antimicrobial Peptide From Carnobacterium Piscicola' . . . . . 98.44 64 100.00 100.00 4.30e-28 . . . . 6069 1 . . PDB 1CW5 . 'Solution Structure Of Carnobacteriocin B2' . . . . . 70.31 48 100.00 100.00 2.14e-17 . . . . 6069 1 . . BMRB 4506 . 'type IIA bacteriocin carnobacteriocin B2' . . . . . 71.88 48 100.00 100.00 7.43e-18 . . . . 6069 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'precarnobacteriocin B2' common 6069 1 preCbnB2 abbreviation 6069 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 -18 MET . 6069 1 2 -17 ASN . 6069 1 3 -16 SER . 6069 1 4 -15 VAL . 6069 1 5 -14 LYS . 6069 1 6 -13 GLU . 6069 1 7 -12 LEU . 6069 1 8 -11 ASN . 6069 1 9 -10 VAL . 6069 1 10 -9 LYS . 6069 1 11 -8 GLU . 6069 1 12 -7 MET . 6069 1 13 -6 LYS . 6069 1 14 -5 GLN . 6069 1 15 -4 LEU . 6069 1 16 -3 HIS . 6069 1 17 -2 GLY . 6069 1 18 -1 GLY . 6069 1 19 1 VAL . 6069 1 20 2 ASN . 6069 1 21 3 TYR . 6069 1 22 4 GLY . 6069 1 23 5 ASN . 6069 1 24 6 GLY . 6069 1 25 7 VAL . 6069 1 26 8 SER . 6069 1 27 9 CYS . 6069 1 28 10 SER . 6069 1 29 11 LYS . 6069 1 30 12 THR . 6069 1 31 13 LYS . 6069 1 32 14 CYS . 6069 1 33 15 SER . 6069 1 34 16 VAL . 6069 1 35 17 ASN . 6069 1 36 18 TRP . 6069 1 37 19 GLY . 6069 1 38 20 GLN . 6069 1 39 21 ALA . 6069 1 40 22 PHE . 6069 1 41 23 GLN . 6069 1 42 24 GLU . 6069 1 43 25 ARG . 6069 1 44 26 TYR . 6069 1 45 27 THR . 6069 1 46 28 ALA . 6069 1 47 29 GLY . 6069 1 48 30 ILE . 6069 1 49 31 ASN . 6069 1 50 32 SER . 6069 1 51 33 PHE . 6069 1 52 34 VAL . 6069 1 53 35 SER . 6069 1 54 36 GLY . 6069 1 55 37 VAL . 6069 1 56 38 ALA . 6069 1 57 39 SER . 6069 1 58 40 GLY . 6069 1 59 41 ALA . 6069 1 60 42 GLY . 6069 1 61 43 SER . 6069 1 62 44 ILE . 6069 1 63 45 GLY . 6069 1 64 46 ARG . 6069 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 6069 1 . ASN 2 2 6069 1 . SER 3 3 6069 1 . VAL 4 4 6069 1 . LYS 5 5 6069 1 . GLU 6 6 6069 1 . LEU 7 7 6069 1 . ASN 8 8 6069 1 . VAL 9 9 6069 1 . LYS 10 10 6069 1 . GLU 11 11 6069 1 . MET 12 12 6069 1 . LYS 13 13 6069 1 . GLN 14 14 6069 1 . LEU 15 15 6069 1 . HIS 16 16 6069 1 . GLY 17 17 6069 1 . GLY 18 18 6069 1 . VAL 19 19 6069 1 . ASN 20 20 6069 1 . TYR 21 21 6069 1 . GLY 22 22 6069 1 . ASN 23 23 6069 1 . GLY 24 24 6069 1 . VAL 25 25 6069 1 . SER 26 26 6069 1 . CYS 27 27 6069 1 . SER 28 28 6069 1 . LYS 29 29 6069 1 . THR 30 30 6069 1 . LYS 31 31 6069 1 . CYS 32 32 6069 1 . SER 33 33 6069 1 . VAL 34 34 6069 1 . ASN 35 35 6069 1 . TRP 36 36 6069 1 . GLY 37 37 6069 1 . GLN 38 38 6069 1 . ALA 39 39 6069 1 . PHE 40 40 6069 1 . GLN 41 41 6069 1 . GLU 42 42 6069 1 . ARG 43 43 6069 1 . TYR 44 44 6069 1 . THR 45 45 6069 1 . ALA 46 46 6069 1 . GLY 47 47 6069 1 . ILE 48 48 6069 1 . ASN 49 49 6069 1 . SER 50 50 6069 1 . PHE 51 51 6069 1 . VAL 52 52 6069 1 . SER 53 53 6069 1 . GLY 54 54 6069 1 . VAL 55 55 6069 1 . ALA 56 56 6069 1 . SER 57 57 6069 1 . GLY 58 58 6069 1 . ALA 59 59 6069 1 . GLY 60 60 6069 1 . SER 61 61 6069 1 . ILE 62 62 6069 1 . GLY 63 63 6069 1 . ARG 64 64 6069 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6069 _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 $preCbnB2 . 2751 organism . 'Carnobacterium piscicola' 'Carnobacterium piscicola' . . Eubacteria . Carnobacterium piscicola . . . . . . . . . . . . . . . . CBNB2 . . . . 6069 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6069 _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 $preCbnB2 . 'recombinant technology' 'Esherichia coli' 'E. coli' . . Esherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pMAL-c . . . . . . 6069 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6069 _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 'precarnobacteriocin B2' [U-15N] . . 1 $preCbnB2 . . 1.0 . . mM . . . . 6069 1 2 DSS . . . . . . . 0.025 . . mM . . . . 6069 1 3 trifluoroethanol-d3 '[U-99.9% D]' . . . . . . 30 . . % . . . . 6069 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6069 _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 'precarnobacteriocin B2' '[U-13C; U-15N]' . . 1 $preCbnB2 . . 1.0 . . mM . . . . 6069 2 2 DSS . . . . . . . 0.025 . . mM . . . . 6069 2 3 trifluoroethanol-d3 '[U-99.9% D]' . . . . . . 30 . . % . . . . 6069 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 6069 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'sample was acidified by addition of 0.1% TFA- approxiate pH value' 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 2.0 0.5 n/a 6069 1 temperature 308 0.1 K 6069 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6069 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data processing' 6069 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 6069 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6069 _Software.ID 2 _Software.Name NMRView _Software.Version 5.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' 6069 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 6069 2 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 6069 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 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 6069 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 6069 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 6069 _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 . . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6069 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 6069 _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 . . . . . . . . . 6069 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6069 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6069 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_preCbnB2_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode preCbnB2_shifts _Assigned_chem_shift_list.Entry_ID 6069 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . 6069 1 . . 2 $sample_2 . 6069 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 55.144 0.05 . 1 . . . . . . . . 6069 1 2 . 1 1 1 1 MET HA H 1 4.197 0.02 . 1 . . . . . . . . 6069 1 3 . 1 1 1 1 MET CB C 13 32.486 0.05 . 1 . . . . . . . . 6069 1 4 . 1 1 1 1 MET HB2 H 1 2.231 0.02 . 2 . . . . . . . . 6069 1 5 . 1 1 1 1 MET CG C 13 30.932 0.05 . 1 . . . . . . . . 6069 1 6 . 1 1 1 1 MET HG2 H 1 2.671 0.02 . 2 . . . . . . . . 6069 1 7 . 1 1 1 1 MET CE C 13 16.173 0.05 . 1 . . . . . . . . 6069 1 8 . 1 1 1 1 MET HE1 H 1 2.142 0.02 . 1 . . . . . . . . 6069 1 9 . 1 1 1 1 MET HE2 H 1 2.142 0.02 . 1 . . . . . . . . 6069 1 10 . 1 1 1 1 MET HE3 H 1 2.142 0.02 . 1 . . . . . . . . 6069 1 11 . 1 1 2 2 ASN N N 15 122.047 0.05 . 1 . . . . . . . . 6069 1 12 . 1 1 2 2 ASN H H 1 8.605 0.02 . 1 . . . . . . . . 6069 1 13 . 1 1 2 2 ASN CA C 13 53.251 0.05 . 1 . . . . . . . . 6069 1 14 . 1 1 2 2 ASN HA H 1 4.895 0.02 . 1 . . . . . . . . 6069 1 15 . 1 1 2 2 ASN CB C 13 39.033 0.05 . 1 . . . . . . . . 6069 1 16 . 1 1 2 2 ASN HB3 H 1 2.882 0.02 . 2 . . . . . . . . 6069 1 17 . 1 1 2 2 ASN HB2 H 1 2.910 0.02 . 2 . . . . . . . . 6069 1 18 . 1 1 2 2 ASN ND2 N 15 111.035 0.05 . 1 . . . . . . . . 6069 1 19 . 1 1 2 2 ASN HD21 H 1 7.445 0.02 . 2 . . . . . . . . 6069 1 20 . 1 1 2 2 ASN HD22 H 1 6.594 0.02 . 2 . . . . . . . . 6069 1 21 . 1 1 3 3 SER N N 15 116.825 0.05 . 1 . . . . . . . . 6069 1 22 . 1 1 3 3 SER H H 1 8.247 0.02 . 1 . . . . . . . . 6069 1 23 . 1 1 3 3 SER CA C 13 58.655 0.05 . 1 . . . . . . . . 6069 1 24 . 1 1 3 3 SER HA H 1 4.534 0.02 . 1 . . . . . . . . 6069 1 25 . 1 1 3 3 SER CB C 13 63.918 0.05 . 1 . . . . . . . . 6069 1 26 . 1 1 3 3 SER HB3 H 1 3.932 0.02 . 2 . . . . . . . . 6069 1 27 . 1 1 3 3 SER HB2 H 1 3.991 0.02 . 2 . . . . . . . . 6069 1 28 . 1 1 4 4 VAL N N 15 122.304 0.05 . 1 . . . . . . . . 6069 1 29 . 1 1 4 4 VAL H H 1 7.992 0.02 . 1 . . . . . . . . 6069 1 30 . 1 1 4 4 VAL CA C 13 64.824 0.05 . 1 . . . . . . . . 6069 1 31 . 1 1 4 4 VAL HA H 1 3.963 0.02 . 1 . . . . . . . . 6069 1 32 . 1 1 4 4 VAL CB C 13 31.865 0.05 . 1 . . . . . . . . 6069 1 33 . 1 1 4 4 VAL HB H 1 2.199 0.02 . 1 . . . . . . . . 6069 1 34 . 1 1 4 4 VAL CG2 C 13 20.523 0.05 . 2 . . . . . . . . 6069 1 35 . 1 1 4 4 VAL HG21 H 1 1.022 0.02 . 4 . . . . . . . . 6069 1 36 . 1 1 4 4 VAL HG22 H 1 1.022 0.02 . 4 . . . . . . . . 6069 1 37 . 1 1 4 4 VAL HG23 H 1 1.022 0.02 . 4 . . . . . . . . 6069 1 38 . 1 1 4 4 VAL CG1 C 13 20.834 0.05 . 2 . . . . . . . . 6069 1 39 . 1 1 4 4 VAL HG11 H 1 1.074 0.02 . 4 . . . . . . . . 6069 1 40 . 1 1 4 4 VAL HG12 H 1 1.074 0.02 . 4 . . . . . . . . 6069 1 41 . 1 1 4 4 VAL HG13 H 1 1.074 0.02 . 4 . . . . . . . . 6069 1 42 . 1 1 5 5 LYS N N 15 121.470 0.05 . 1 . . . . . . . . 6069 1 43 . 1 1 5 5 LYS H H 1 7.917 0.02 . 1 . . . . . . . . 6069 1 44 . 1 1 5 5 LYS CA C 13 58.457 0.05 . 1 . . . . . . . . 6069 1 45 . 1 1 5 5 LYS HA H 1 4.156 0.02 . 1 . . . . . . . . 6069 1 46 . 1 1 5 5 LYS CB C 13 32.331 0.05 . 1 . . . . . . . . 6069 1 47 . 1 1 5 5 LYS HB3 H 1 1.868 0.02 . 2 . . . . . . . . 6069 1 48 . 1 1 5 5 LYS HB2 H 1 1.896 0.02 . 2 . . . . . . . . 6069 1 49 . 1 1 5 5 LYS CG C 13 24.997 0.05 . 1 . . . . . . . . 6069 1 50 . 1 1 5 5 LYS HG3 H 1 1.489 0.02 . 2 . . . . . . . . 6069 1 51 . 1 1 5 5 LYS HG2 H 1 1.538 0.02 . 2 . . . . . . . . 6069 1 52 . 1 1 5 5 LYS CD C 13 28.892 0.05 . 1 . . . . . . . . 6069 1 53 . 1 1 5 5 LYS HD2 H 1 1.758 0.02 . 2 . . . . . . . . 6069 1 54 . 1 1 5 5 LYS CE C 13 41.969 0.05 . 1 . . . . . . . . 6069 1 55 . 1 1 5 5 LYS HE2 H 1 2.993 0.02 . 2 . . . . . . . . 6069 1 56 . 1 1 6 6 GLU N N 15 117.732 0.05 . 1 . . . . . . . . 6069 1 57 . 1 1 6 6 GLU H H 1 7.895 0.02 . 1 . . . . . . . . 6069 1 58 . 1 1 6 6 GLU CA C 13 58.352 0.05 . 1 . . . . . . . . 6069 1 59 . 1 1 6 6 GLU HA H 1 4.132 0.02 . 1 . . . . . . . . 6069 1 60 . 1 1 6 6 GLU CB C 13 28.039 0.05 . 1 . . . . . . . . 6069 1 61 . 1 1 6 6 GLU HB2 H 1 2.198 0.02 . 2 . . . . . . . . 6069 1 62 . 1 1 6 6 GLU CG C 13 33.481 0.05 . 1 . . . . . . . . 6069 1 63 . 1 1 6 6 GLU HG2 H 1 2.503 0.02 . 2 . . . . . . . . 6069 1 64 . 1 1 7 7 LEU N N 15 120.608 0.05 . 1 . . . . . . . . 6069 1 65 . 1 1 7 7 LEU H H 1 7.893 0.02 . 1 . . . . . . . . 6069 1 66 . 1 1 7 7 LEU CA C 13 57.344 0.05 . 1 . . . . . . . . 6069 1 67 . 1 1 7 7 LEU HA H 1 4.221 0.02 . 1 . . . . . . . . 6069 1 68 . 1 1 7 7 LEU CB C 13 41.819 0.05 . 1 . . . . . . . . 6069 1 69 . 1 1 7 7 LEU HB3 H 1 1.766 0.02 . 2 . . . . . . . . 6069 1 70 . 1 1 7 7 LEU HB2 H 1 1.794 0.02 . 2 . . . . . . . . 6069 1 71 . 1 1 7 7 LEU CG C 13 26.977 0.05 . 1 . . . . . . . . 6069 1 72 . 1 1 7 7 LEU HG H 1 1.764 0.02 . 1 . . . . . . . . 6069 1 73 . 1 1 7 7 LEU CD1 C 13 23.786 0.05 . 2 . . . . . . . . 6069 1 74 . 1 1 7 7 LEU HD11 H 1 0.983 0.02 . 4 . . . . . . . . 6069 1 75 . 1 1 7 7 LEU HD12 H 1 0.983 0.02 . 4 . . . . . . . . 6069 1 76 . 1 1 7 7 LEU HD13 H 1 0.983 0.02 . 4 . . . . . . . . 6069 1 77 . 1 1 7 7 LEU CD2 C 13 23.475 0.05 . 2 . . . . . . . . 6069 1 78 . 1 1 7 7 LEU HD21 H 1 0.938 0.02 . 4 . . . . . . . . 6069 1 79 . 1 1 7 7 LEU HD22 H 1 0.938 0.02 . 4 . . . . . . . . 6069 1 80 . 1 1 7 7 LEU HD23 H 1 0.938 0.02 . 4 . . . . . . . . 6069 1 81 . 1 1 8 8 ASN N N 15 118.055 0.05 . 1 . . . . . . . . 6069 1 82 . 1 1 8 8 ASN H H 1 8.013 0.02 . 1 . . . . . . . . 6069 1 83 . 1 1 8 8 ASN CA C 13 55.633 0.05 . 1 . . . . . . . . 6069 1 84 . 1 1 8 8 ASN HA H 1 4.589 0.02 . 1 . . . . . . . . 6069 1 85 . 1 1 8 8 ASN CB C 13 38.747 0.05 . 1 . . . . . . . . 6069 1 86 . 1 1 8 8 ASN HB3 H 1 2.883 0.02 . 2 . . . . . . . . 6069 1 87 . 1 1 8 8 ASN HB2 H 1 2.985 0.02 . 2 . . . . . . . . 6069 1 88 . 1 1 8 8 ASN ND2 N 15 109.348 0.05 . 1 . . . . . . . . 6069 1 89 . 1 1 8 8 ASN HD21 H 1 7.106 0.02 . 2 . . . . . . . . 6069 1 90 . 1 1 8 8 ASN HD22 H 1 6.517 0.02 . 2 . . . . . . . . 6069 1 91 . 1 1 9 9 VAL N N 15 120.613 0.05 . 1 . . . . . . . . 6069 1 92 . 1 1 9 9 VAL H H 1 8.081 0.02 . 1 . . . . . . . . 6069 1 93 . 1 1 9 9 VAL CA C 13 66.510 0.05 . 1 . . . . . . . . 6069 1 94 . 1 1 9 9 VAL HA H 1 3.761 0.02 . 1 . . . . . . . . 6069 1 95 . 1 1 9 9 VAL CB C 13 31.683 0.05 . 1 . . . . . . . . 6069 1 96 . 1 1 9 9 VAL HB H 1 2.226 0.02 . 1 . . . . . . . . 6069 1 97 . 1 1 9 9 VAL CG2 C 13 20.764 0.05 . 2 . . . . . . . . 6069 1 98 . 1 1 9 9 VAL HG21 H 1 1.013 0.02 . 4 . . . . . . . . 6069 1 99 . 1 1 9 9 VAL HG22 H 1 1.013 0.02 . 4 . . . . . . . . 6069 1 100 . 1 1 9 9 VAL HG23 H 1 1.013 0.02 . 4 . . . . . . . . 6069 1 101 . 1 1 9 9 VAL CG1 C 13 21.766 0.05 . 2 . . . . . . . . 6069 1 102 . 1 1 9 9 VAL HG11 H 1 1.119 0.02 . 4 . . . . . . . . 6069 1 103 . 1 1 9 9 VAL HG12 H 1 1.119 0.02 . 4 . . . . . . . . 6069 1 104 . 1 1 9 9 VAL HG13 H 1 1.119 0.02 . 4 . . . . . . . . 6069 1 105 . 1 1 10 10 LYS N N 15 120.354 0.05 . 1 . . . . . . . . 6069 1 106 . 1 1 10 10 LYS H H 1 8.065 0.02 . 1 . . . . . . . . 6069 1 107 . 1 1 10 10 LYS CA C 13 59.985 0.05 . 1 . . . . . . . . 6069 1 108 . 1 1 10 10 LYS HA H 1 4.002 0.02 . 1 . . . . . . . . 6069 1 109 . 1 1 10 10 LYS CB C 13 32.415 0.05 . 1 . . . . . . . . 6069 1 110 . 1 1 10 10 LYS HB2 H 1 2.008 0.02 . 2 . . . . . . . . 6069 1 111 . 1 1 10 10 LYS CG C 13 25.356 0.05 . 1 . . . . . . . . 6069 1 112 . 1 1 10 10 LYS HG3 H 1 1.477 0.02 . 2 . . . . . . . . 6069 1 113 . 1 1 10 10 LYS HG2 H 1 1.674 0.02 . 2 . . . . . . . . 6069 1 114 . 1 1 10 10 LYS CD C 13 28.934 0.05 . 1 . . . . . . . . 6069 1 115 . 1 1 10 10 LYS HD2 H 1 1.735 0.02 . 2 . . . . . . . . 6069 1 116 . 1 1 10 10 LYS CE C 13 42.200 0.05 . 1 . . . . . . . . 6069 1 117 . 1 1 10 10 LYS HE2 H 1 3.004 0.02 . 2 . . . . . . . . 6069 1 118 . 1 1 11 11 GLU N N 15 118.372 0.05 . 1 . . . . . . . . 6069 1 119 . 1 1 11 11 GLU H H 1 8.271 0.02 . 1 . . . . . . . . 6069 1 120 . 1 1 11 11 GLU CA C 13 58.742 0.05 . 1 . . . . . . . . 6069 1 121 . 1 1 11 11 GLU HA H 1 4.144 0.02 . 1 . . . . . . . . 6069 1 122 . 1 1 11 11 GLU CB C 13 28.447 0.05 . 1 . . . . . . . . 6069 1 123 . 1 1 11 11 GLU HB3 H 1 2.213 0.02 . 2 . . . . . . . . 6069 1 124 . 1 1 11 11 GLU HB2 H 1 2.296 0.02 . 2 . . . . . . . . 6069 1 125 . 1 1 11 11 GLU CG C 13 32.797 0.05 . 1 . . . . . . . . 6069 1 126 . 1 1 11 11 GLU HG3 H 1 2.521 0.02 . 2 . . . . . . . . 6069 1 127 . 1 1 11 11 GLU HG2 H 1 2.629 0.02 . 2 . . . . . . . . 6069 1 128 . 1 1 12 12 MET N N 15 118.941 0.05 . 1 . . . . . . . . 6069 1 129 . 1 1 12 12 MET H H 1 8.286 0.02 . 1 . . . . . . . . 6069 1 130 . 1 1 12 12 MET CA C 13 58.432 0.05 . 1 . . . . . . . . 6069 1 131 . 1 1 12 12 MET HA H 1 4.294 0.02 . 1 . . . . . . . . 6069 1 132 . 1 1 12 12 MET CB C 13 32.331 0.05 . 1 . . . . . . . . 6069 1 133 . 1 1 12 12 MET HB3 H 1 2.179 0.02 . 2 . . . . . . . . 6069 1 134 . 1 1 12 12 MET HB2 H 1 2.370 0.02 . 2 . . . . . . . . 6069 1 135 . 1 1 12 12 MET CG C 13 32.331 0.05 . 1 . . . . . . . . 6069 1 136 . 1 1 12 12 MET HG3 H 1 2.755 0.02 . 2 . . . . . . . . 6069 1 137 . 1 1 12 12 MET HG2 H 1 2.657 0.02 . 2 . . . . . . . . 6069 1 138 . 1 1 12 12 MET CE C 13 16.484 0.05 . 1 . . . . . . . . 6069 1 139 . 1 1 12 12 MET HE1 H 1 2.082 0.02 . 1 . . . . . . . . 6069 1 140 . 1 1 12 12 MET HE2 H 1 2.082 0.02 . 1 . . . . . . . . 6069 1 141 . 1 1 12 12 MET HE3 H 1 2.082 0.02 . 1 . . . . . . . . 6069 1 142 . 1 1 13 13 LYS N N 15 120.334 0.05 . 1 . . . . . . . . 6069 1 143 . 1 1 13 13 LYS H H 1 8.443 0.02 . 1 . . . . . . . . 6069 1 144 . 1 1 13 13 LYS CA C 13 59.053 0.05 . 1 . . . . . . . . 6069 1 145 . 1 1 13 13 LYS HA H 1 4.120 0.02 . 1 . . . . . . . . 6069 1 146 . 1 1 13 13 LYS CB C 13 32.175 0.05 . 1 . . . . . . . . 6069 1 147 . 1 1 13 13 LYS HB3 H 1 1.959 0.02 . 2 . . . . . . . . 6069 1 148 . 1 1 13 13 LYS HB2 H 1 2.035 0.02 . 2 . . . . . . . . 6069 1 149 . 1 1 13 13 LYS CG C 13 25.178 0.05 . 1 . . . . . . . . 6069 1 150 . 1 1 13 13 LYS HG3 H 1 1.482 0.02 . 2 . . . . . . . . 6069 1 151 . 1 1 13 13 LYS HG2 H 1 1.692 0.02 . 2 . . . . . . . . 6069 1 152 . 1 1 13 13 LYS CD C 13 28.904 0.05 . 1 . . . . . . . . 6069 1 153 . 1 1 13 13 LYS HD2 H 1 1.721 0.02 . 2 . . . . . . . . 6069 1 154 . 1 1 13 13 LYS CE C 13 41.999 0.05 . 1 . . . . . . . . 6069 1 155 . 1 1 13 13 LYS HE2 H 1 2.970 0.02 . 2 . . . . . . . . 6069 1 156 . 1 1 14 14 GLN N N 15 119.531 0.05 . 1 . . . . . . . . 6069 1 157 . 1 1 14 14 GLN H H 1 8.169 0.02 . 1 . . . . . . . . 6069 1 158 . 1 1 14 14 GLN CA C 13 58.196 0.05 . 1 . . . . . . . . 6069 1 159 . 1 1 14 14 GLN HA H 1 4.165 0.02 . 1 . . . . . . . . 6069 1 160 . 1 1 14 14 GLN CB C 13 28.472 0.05 . 1 . . . . . . . . 6069 1 161 . 1 1 14 14 GLN HB3 H 1 2.223 0.02 . 2 . . . . . . . . 6069 1 162 . 1 1 14 14 GLN HB2 H 1 2.265 0.02 . 2 . . . . . . . . 6069 1 163 . 1 1 14 14 GLN CG C 13 33.903 0.05 . 1 . . . . . . . . 6069 1 164 . 1 1 14 14 GLN HG3 H 1 2.432 0.02 . 2 . . . . . . . . 6069 1 165 . 1 1 14 14 GLN HG2 H 1 2.530 0.02 . 2 . . . . . . . . 6069 1 166 . 1 1 14 14 GLN NE2 N 15 109.399 0.05 . 1 . . . . . . . . 6069 1 167 . 1 1 14 14 GLN HE21 H 1 7.266 0.02 . 2 . . . . . . . . 6069 1 168 . 1 1 14 14 GLN HE22 H 1 6.528 0.02 . 2 . . . . . . . . 6069 1 169 . 1 1 15 15 LEU N N 15 119.689 0.05 . 1 . . . . . . . . 6069 1 170 . 1 1 15 15 LEU H H 1 8.196 0.02 . 1 . . . . . . . . 6069 1 171 . 1 1 15 15 LEU CA C 13 56.567 0.05 . 1 . . . . . . . . 6069 1 172 . 1 1 15 15 LEU HA H 1 4.257 0.02 . 1 . . . . . . . . 6069 1 173 . 1 1 15 15 LEU CB C 13 42.121 0.05 . 1 . . . . . . . . 6069 1 174 . 1 1 15 15 LEU HB3 H 1 1.534 0.02 . 2 . . . . . . . . 6069 1 175 . 1 1 15 15 LEU HB2 H 1 1.820 0.02 . 2 . . . . . . . . 6069 1 176 . 1 1 15 15 LEU CG C 13 26.985 0.05 . 1 . . . . . . . . 6069 1 177 . 1 1 15 15 LEU HG H 1 1.778 0.02 . 1 . . . . . . . . 6069 1 178 . 1 1 15 15 LEU CD1 C 13 24.252 0.05 . 2 . . . . . . . . 6069 1 179 . 1 1 15 15 LEU HD11 H 1 0.944 0.02 . 4 . . . . . . . . 6069 1 180 . 1 1 15 15 LEU HD12 H 1 0.944 0.02 . 4 . . . . . . . . 6069 1 181 . 1 1 15 15 LEU HD13 H 1 0.944 0.02 . 4 . . . . . . . . 6069 1 182 . 1 1 15 15 LEU CD2 C 13 22.543 0.05 . 2 . . . . . . . . 6069 1 183 . 1 1 15 15 LEU HD21 H 1 0.890 0.02 . 4 . . . . . . . . 6069 1 184 . 1 1 15 15 LEU HD22 H 1 0.890 0.02 . 4 . . . . . . . . 6069 1 185 . 1 1 15 15 LEU HD23 H 1 0.890 0.02 . 4 . . . . . . . . 6069 1 186 . 1 1 16 16 HIS N N 15 115.539 0.05 . 1 . . . . . . . . 6069 1 187 . 1 1 16 16 HIS H H 1 8.008 0.02 . 1 . . . . . . . . 6069 1 188 . 1 1 16 16 HIS CA C 13 56.079 0.05 . 1 . . . . . . . . 6069 1 189 . 1 1 16 16 HIS HA H 1 4.670 0.02 . 1 . . . . . . . . 6069 1 190 . 1 1 16 16 HIS CB C 13 28.291 0.05 . 1 . . . . . . . . 6069 1 191 . 1 1 16 16 HIS HB3 H 1 3.262 0.02 . 2 . . . . . . . . 6069 1 192 . 1 1 16 16 HIS HB2 H 1 3.488 0.02 . 2 . . . . . . . . 6069 1 193 . 1 1 16 16 HIS HD2 H 1 7.370 0.02 . 3 . . . . . . . . 6069 1 194 . 1 1 16 16 HIS HE1 H 1 8.530 0.02 . 3 . . . . . . . . 6069 1 195 . 1 1 17 17 GLY N N 15 107.879 0.05 . 1 . . . . . . . . 6069 1 196 . 1 1 17 17 GLY H H 1 8.098 0.02 . 1 . . . . . . . . 6069 1 197 . 1 1 17 17 GLY CA C 13 45.532 0.05 . 1 . . . . . . . . 6069 1 198 . 1 1 17 17 GLY HA2 H 1 4.051 0.02 . 2 . . . . . . . . 6069 1 199 . 1 1 18 18 GLY N N 15 108.411 0.05 . 1 . . . . . . . . 6069 1 200 . 1 1 18 18 GLY H H 1 8.109 0.02 . 1 . . . . . . . . 6069 1 201 . 1 1 18 18 GLY CA C 13 45.485 0.05 . 1 . . . . . . . . 6069 1 202 . 1 1 18 18 GLY HA2 H 1 4.028 0.02 . 2 . . . . . . . . 6069 1 203 . 1 1 19 19 VAL N N 15 119.005 0.05 . 1 . . . . . . . . 6069 1 204 . 1 1 19 19 VAL H H 1 7.793 0.02 . 1 . . . . . . . . 6069 1 205 . 1 1 19 19 VAL CA C 13 62.626 0.05 . 1 . . . . . . . . 6069 1 206 . 1 1 19 19 VAL HA H 1 4.110 0.02 . 1 . . . . . . . . 6069 1 207 . 1 1 19 19 VAL CB C 13 32.621 0.05 . 1 . . . . . . . . 6069 1 208 . 1 1 19 19 VAL HB H 1 2.069 0.02 . 1 . . . . . . . . 6069 1 209 . 1 1 19 19 VAL CG2 C 13 20.460 0.05 . 2 . . . . . . . . 6069 1 210 . 1 1 19 19 VAL HG21 H 1 0.887 0.02 . 4 . . . . . . . . 6069 1 211 . 1 1 19 19 VAL HG22 H 1 0.887 0.02 . 4 . . . . . . . . 6069 1 212 . 1 1 19 19 VAL HG23 H 1 0.887 0.02 . 4 . . . . . . . . 6069 1 213 . 1 1 19 19 VAL CG1 C 13 20.326 0.05 . 2 . . . . . . . . 6069 1 214 . 1 1 19 19 VAL HG11 H 1 0.949 0.02 . 4 . . . . . . . . 6069 1 215 . 1 1 19 19 VAL HG12 H 1 0.949 0.02 . 4 . . . . . . . . 6069 1 216 . 1 1 19 19 VAL HG13 H 1 0.949 0.02 . 4 . . . . . . . . 6069 1 217 . 1 1 20 20 ASN N N 15 121.111 0.05 . 1 . . . . . . . . 6069 1 218 . 1 1 20 20 ASN H H 1 8.124 0.02 . 1 . . . . . . . . 6069 1 219 . 1 1 20 20 ASN CA C 13 53.250 0.05 . 1 . . . . . . . . 6069 1 220 . 1 1 20 20 ASN HA H 1 4.762 0.02 . 1 . . . . . . . . 6069 1 221 . 1 1 20 20 ASN CB C 13 38.940 0.05 . 1 . . . . . . . . 6069 1 222 . 1 1 20 20 ASN HB3 H 1 2.732 0.02 . 2 . . . . . . . . 6069 1 223 . 1 1 20 20 ASN HB2 H 1 2.863 0.02 . 2 . . . . . . . . 6069 1 224 . 1 1 20 20 ASN ND2 N 15 111.067 0.05 . 1 . . . . . . . . 6069 1 225 . 1 1 20 20 ASN HD21 H 1 7.344 0.02 . 2 . . . . . . . . 6069 1 226 . 1 1 20 20 ASN HD22 H 1 6.600 0.02 . 2 . . . . . . . . 6069 1 227 . 1 1 21 21 TYR N N 15 121.254 0.05 . 1 . . . . . . . . 6069 1 228 . 1 1 21 21 TYR H H 1 7.961 0.02 . 1 . . . . . . . . 6069 1 229 . 1 1 21 21 TYR CA C 13 58.572 0.05 . 1 . . . . . . . . 6069 1 230 . 1 1 21 21 TYR HA H 1 4.533 0.02 . 1 . . . . . . . . 6069 1 231 . 1 1 21 21 TYR CB C 13 38.545 0.05 . 1 . . . . . . . . 6069 1 232 . 1 1 21 21 TYR HB3 H 1 3.011 0.02 . 2 . . . . . . . . 6069 1 233 . 1 1 21 21 TYR HB2 H 1 3.148 0.02 . 2 . . . . . . . . 6069 1 234 . 1 1 21 21 TYR HD1 H 1 7.120 0.02 . 3 . . . . . . . . 6069 1 235 . 1 1 21 21 TYR HE1 H 1 6.840 0.02 . 3 . . . . . . . . 6069 1 236 . 1 1 22 22 GLY N N 15 109.030 0.05 . 1 . . . . . . . . 6069 1 237 . 1 1 22 22 GLY H H 1 8.169 0.02 . 1 . . . . . . . . 6069 1 238 . 1 1 22 22 GLY CA C 13 45.529 0.05 . 1 . . . . . . . . 6069 1 239 . 1 1 22 22 GLY HA3 H 1 3.863 0.02 . 2 . . . . . . . . 6069 1 240 . 1 1 22 22 GLY HA2 H 1 4.004 0.02 . 2 . . . . . . . . 6069 1 241 . 1 1 23 23 ASN N N 15 118.350 0.05 . 1 . . . . . . . . 6069 1 242 . 1 1 23 23 ASN H H 1 8.048 0.02 . 1 . . . . . . . . 6069 1 243 . 1 1 23 23 ASN CA C 13 53.460 0.05 . 1 . . . . . . . . 6069 1 244 . 1 1 23 23 ASN HA H 1 4.748 0.02 . 1 . . . . . . . . 6069 1 245 . 1 1 23 23 ASN CB C 13 38.422 0.05 . 1 . . . . . . . . 6069 1 246 . 1 1 23 23 ASN HB2 H 1 2.891 0.02 . 2 . . . . . . . . 6069 1 247 . 1 1 23 23 ASN ND2 N 15 110.238 0.05 . 1 . . . . . . . . 6069 1 248 . 1 1 23 23 ASN HD21 H 1 7.322 0.02 . 2 . . . . . . . . 6069 1 249 . 1 1 23 23 ASN HD22 H 1 6.556 0.02 . 2 . . . . . . . . 6069 1 250 . 1 1 24 24 GLY N N 15 108.498 0.05 . 1 . . . . . . . . 6069 1 251 . 1 1 24 24 GLY H H 1 8.265 0.02 . 1 . . . . . . . . 6069 1 252 . 1 1 24 24 GLY CA C 13 45.694 0.05 . 1 . . . . . . . . 6069 1 253 . 1 1 24 24 GLY HA3 H 1 3.902 0.02 . 2 . . . . . . . . 6069 1 254 . 1 1 24 24 GLY HA2 H 1 4.028 0.02 . 2 . . . . . . . . 6069 1 255 . 1 1 25 25 VAL N N 15 120.145 0.05 . 1 . . . . . . . . 6069 1 256 . 1 1 25 25 VAL H H 1 7.823 0.02 . 1 . . . . . . . . 6069 1 257 . 1 1 25 25 VAL CA C 13 63.403 0.05 . 1 . . . . . . . . 6069 1 258 . 1 1 25 25 VAL HA H 1 4.187 0.02 . 1 . . . . . . . . 6069 1 259 . 1 1 25 25 VAL CB C 13 32.641 0.05 . 1 . . . . . . . . 6069 1 260 . 1 1 25 25 VAL HB H 1 2.140 0.02 . 1 . . . . . . . . 6069 1 261 . 1 1 25 25 VAL CG1 C 13 20.678 0.05 . 2 . . . . . . . . 6069 1 262 . 1 1 25 25 VAL HG11 H 1 0.972 0.02 . 4 . . . . . . . . 6069 1 263 . 1 1 25 25 VAL HG12 H 1 0.972 0.02 . 4 . . . . . . . . 6069 1 264 . 1 1 25 25 VAL HG13 H 1 0.972 0.02 . 4 . . . . . . . . 6069 1 265 . 1 1 26 26 SER N N 15 118.308 0.05 . 1 . . . . . . . . 6069 1 266 . 1 1 26 26 SER H H 1 8.307 0.02 . 1 . . . . . . . . 6069 1 267 . 1 1 26 26 SER CA C 13 59.114 0.05 . 1 . . . . . . . . 6069 1 268 . 1 1 26 26 SER HA H 1 4.542 0.02 . 1 . . . . . . . . 6069 1 269 . 1 1 26 26 SER CB C 13 64.144 0.05 . 1 . . . . . . . . 6069 1 270 . 1 1 26 26 SER HB2 H 1 3.921 0.02 . 2 . . . . . . . . 6069 1 271 . 1 1 27 27 CYS N N 15 120.859 0.05 . 1 . . . . . . . . 6069 1 272 . 1 1 27 27 CYS H H 1 8.358 0.02 . 1 . . . . . . . . 6069 1 273 . 1 1 27 27 CYS CA C 13 56.714 0.05 . 1 . . . . . . . . 6069 1 274 . 1 1 27 27 CYS HA H 1 5.063 0.02 . 1 . . . . . . . . 6069 1 275 . 1 1 27 27 CYS CB C 13 43.591 0.05 . 1 . . . . . . . . 6069 1 276 . 1 1 27 27 CYS HB2 H 1 3.193 0.02 . 2 . . . . . . . . 6069 1 277 . 1 1 28 28 SER N N 15 117.790 0.05 . 1 . . . . . . . . 6069 1 278 . 1 1 28 28 SER H H 1 8.436 0.02 . 1 . . . . . . . . 6069 1 279 . 1 1 28 28 SER CA C 13 58.967 0.05 . 1 . . . . . . . . 6069 1 280 . 1 1 28 28 SER HA H 1 4.528 0.02 . 1 . . . . . . . . 6069 1 281 . 1 1 28 28 SER CB C 13 63.714 0.05 . 1 . . . . . . . . 6069 1 282 . 1 1 28 28 SER HB3 H 1 3.984 0.02 . 2 . . . . . . . . 6069 1 283 . 1 1 28 28 SER HB2 H 1 4.137 0.02 . 2 . . . . . . . . 6069 1 284 . 1 1 29 29 LYS N N 15 120.330 0.05 . 1 . . . . . . . . 6069 1 285 . 1 1 29 29 LYS H H 1 8.162 0.02 . 1 . . . . . . . . 6069 1 286 . 1 1 29 29 LYS CA C 13 57.810 0.05 . 1 . . . . . . . . 6069 1 287 . 1 1 29 29 LYS HA H 1 4.296 0.02 . 1 . . . . . . . . 6069 1 288 . 1 1 29 29 LYS CB C 13 32.274 0.05 . 1 . . . . . . . . 6069 1 289 . 1 1 29 29 LYS HB2 H 1 1.992 0.02 . 2 . . . . . . . . 6069 1 290 . 1 1 29 29 LYS CG C 13 24.870 0.05 . 1 . . . . . . . . 6069 1 291 . 1 1 29 29 LYS HG3 H 1 1.548 0.02 . 2 . . . . . . . . 6069 1 292 . 1 1 29 29 LYS HG2 H 1 1.614 0.02 . 2 . . . . . . . . 6069 1 293 . 1 1 29 29 LYS CD C 13 29.010 0.05 . 1 . . . . . . . . 6069 1 294 . 1 1 29 29 LYS HD2 H 1 1.750 0.02 . 2 . . . . . . . . 6069 1 295 . 1 1 29 29 LYS CE C 13 42.007 0.05 . 1 . . . . . . . . 6069 1 296 . 1 1 29 29 LYS HE2 H 1 3.012 0.02 . 2 . . . . . . . . 6069 1 297 . 1 1 30 30 THR N N 15 108.739 0.05 . 1 . . . . . . . . 6069 1 298 . 1 1 30 30 THR H H 1 7.843 0.02 . 1 . . . . . . . . 6069 1 299 . 1 1 30 30 THR CA C 13 61.539 0.05 . 1 . . . . . . . . 6069 1 300 . 1 1 30 30 THR HA H 1 4.437 0.02 . 1 . . . . . . . . 6069 1 301 . 1 1 30 30 THR CB C 13 69.928 0.05 . 1 . . . . . . . . 6069 1 302 . 1 1 30 30 THR HB H 1 4.408 0.02 . 1 . . . . . . . . 6069 1 303 . 1 1 30 30 THR CG2 C 13 21.145 0.05 . 1 . . . . . . . . 6069 1 304 . 1 1 30 30 THR HG21 H 1 1.229 0.02 . 1 . . . . . . . . 6069 1 305 . 1 1 30 30 THR HG22 H 1 1.229 0.02 . 1 . . . . . . . . 6069 1 306 . 1 1 30 30 THR HG23 H 1 1.229 0.02 . 1 . . . . . . . . 6069 1 307 . 1 1 31 31 LYS N N 15 120.605 0.05 . 1 . . . . . . . . 6069 1 308 . 1 1 31 31 LYS H H 1 7.851 0.02 . 1 . . . . . . . . 6069 1 309 . 1 1 31 31 LYS CA C 13 56.567 0.05 . 1 . . . . . . . . 6069 1 310 . 1 1 31 31 LYS HA H 1 4.407 0.02 . 1 . . . . . . . . 6069 1 311 . 1 1 31 31 LYS CB C 13 32.486 0.05 . 1 . . . . . . . . 6069 1 312 . 1 1 31 31 LYS HB2 H 1 1.940 0.02 . 2 . . . . . . . . 6069 1 313 . 1 1 31 31 LYS CG C 13 24.563 0.05 . 1 . . . . . . . . 6069 1 314 . 1 1 31 31 LYS HG3 H 1 1.442 0.02 . 2 . . . . . . . . 6069 1 315 . 1 1 31 31 LYS HG2 H 1 1.464 0.02 . 2 . . . . . . . . 6069 1 316 . 1 1 31 31 LYS CD C 13 29.014 0.05 . 1 . . . . . . . . 6069 1 317 . 1 1 31 31 LYS HD2 H 1 1.725 0.02 . 2 . . . . . . . . 6069 1 318 . 1 1 31 31 LYS CE C 13 42.022 0.05 . 1 . . . . . . . . 6069 1 319 . 1 1 31 31 LYS HE2 H 1 3.008 0.02 . 2 . . . . . . . . 6069 1 320 . 1 1 32 32 CYS N N 15 119.777 0.05 . 1 . . . . . . . . 6069 1 321 . 1 1 32 32 CYS H H 1 8.417 0.02 . 1 . . . . . . . . 6069 1 322 . 1 1 32 32 CYS CA C 13 56.447 0.05 . 1 . . . . . . . . 6069 1 323 . 1 1 32 32 CYS HA H 1 4.944 0.02 . 1 . . . . . . . . 6069 1 324 . 1 1 32 32 CYS CB C 13 43.657 0.05 . 1 . . . . . . . . 6069 1 325 . 1 1 32 32 CYS HB3 H 1 3.120 0.02 . 2 . . . . . . . . 6069 1 326 . 1 1 32 32 CYS HB2 H 1 3.254 0.02 . 2 . . . . . . . . 6069 1 327 . 1 1 33 33 SER N N 15 115.953 0.05 . 1 . . . . . . . . 6069 1 328 . 1 1 33 33 SER H H 1 8.282 0.02 . 1 . . . . . . . . 6069 1 329 . 1 1 33 33 SER CA C 13 58.346 0.05 . 1 . . . . . . . . 6069 1 330 . 1 1 33 33 SER HA H 1 4.506 0.02 . 1 . . . . . . . . 6069 1 331 . 1 1 33 33 SER CB C 13 64.180 0.05 . 1 . . . . . . . . 6069 1 332 . 1 1 33 33 SER HB3 H 1 3.854 0.02 . 2 . . . . . . . . 6069 1 333 . 1 1 33 33 SER HB2 H 1 3.860 0.02 . 2 . . . . . . . . 6069 1 334 . 1 1 34 34 VAL N N 15 121.118 0.05 . 1 . . . . . . . . 6069 1 335 . 1 1 34 34 VAL H H 1 7.760 0.02 . 1 . . . . . . . . 6069 1 336 . 1 1 34 34 VAL CA C 13 62.464 0.05 . 1 . . . . . . . . 6069 1 337 . 1 1 34 34 VAL HA H 1 4.117 0.02 . 1 . . . . . . . . 6069 1 338 . 1 1 34 34 VAL CB C 13 32.765 0.05 . 1 . . . . . . . . 6069 1 339 . 1 1 34 34 VAL HB H 1 1.829 0.02 . 1 . . . . . . . . 6069 1 340 . 1 1 34 34 VAL CG2 C 13 20.212 0.05 . 2 . . . . . . . . 6069 1 341 . 1 1 34 34 VAL HG21 H 1 0.631 0.02 . 4 . . . . . . . . 6069 1 342 . 1 1 34 34 VAL HG22 H 1 0.631 0.02 . 4 . . . . . . . . 6069 1 343 . 1 1 34 34 VAL HG23 H 1 0.631 0.02 . 4 . . . . . . . . 6069 1 344 . 1 1 34 34 VAL CG1 C 13 20.165 0.05 . 2 . . . . . . . . 6069 1 345 . 1 1 34 34 VAL HG11 H 1 0.855 0.02 . 4 . . . . . . . . 6069 1 346 . 1 1 34 34 VAL HG12 H 1 0.855 0.02 . 4 . . . . . . . . 6069 1 347 . 1 1 34 34 VAL HG13 H 1 0.855 0.02 . 4 . . . . . . . . 6069 1 348 . 1 1 35 35 ASN N N 15 122.044 0.05 . 1 . . . . . . . . 6069 1 349 . 1 1 35 35 ASN H H 1 8.195 0.02 . 1 . . . . . . . . 6069 1 350 . 1 1 35 35 ASN CA C 13 52.933 0.05 . 1 . . . . . . . . 6069 1 351 . 1 1 35 35 ASN HA H 1 4.780 0.02 . 1 . . . . . . . . 6069 1 352 . 1 1 35 35 ASN CB C 13 38.065 0.05 . 1 . . . . . . . . 6069 1 353 . 1 1 35 35 ASN HB3 H 1 2.741 0.02 . 2 . . . . . . . . 6069 1 354 . 1 1 35 35 ASN HB2 H 1 2.943 0.02 . 2 . . . . . . . . 6069 1 355 . 1 1 35 35 ASN ND2 N 15 110.740 0.05 . 1 . . . . . . . . 6069 1 356 . 1 1 35 35 ASN HD21 H 1 7.391 0.02 . 2 . . . . . . . . 6069 1 357 . 1 1 35 35 ASN HD22 H 1 6.599 0.02 . 2 . . . . . . . . 6069 1 358 . 1 1 36 36 TRP N N 15 123.280 0.05 . 1 . . . . . . . . 6069 1 359 . 1 1 36 36 TRP H H 1 7.904 0.02 . 1 . . . . . . . . 6069 1 360 . 1 1 36 36 TRP CA C 13 59.062 0.05 . 1 . . . . . . . . 6069 1 361 . 1 1 36 36 TRP HA H 1 4.497 0.02 . 1 . . . . . . . . 6069 1 362 . 1 1 36 36 TRP CB C 13 29.223 0.05 . 1 . . . . . . . . 6069 1 363 . 1 1 36 36 TRP HB3 H 1 3.290 0.02 . 2 . . . . . . . . 6069 1 364 . 1 1 36 36 TRP HB2 H 1 3.369 0.02 . 2 . . . . . . . . 6069 1 365 . 1 1 36 36 TRP HD1 H 1 7.290 0.02 . 1 . . . . . . . . 6069 1 366 . 1 1 36 36 TRP NE1 N 15 127.594 0.05 . 1 . . . . . . . . 6069 1 367 . 1 1 36 36 TRP HE1 H 1 9.636 0.02 . 1 . . . . . . . . 6069 1 368 . 1 1 36 36 TRP HZ2 H 1 7.406 0.02 . 1 . . . . . . . . 6069 1 369 . 1 1 36 36 TRP HH2 H 1 7.150 0.02 . 1 . . . . . . . . 6069 1 370 . 1 1 36 36 TRP HZ3 H 1 7.070 0.02 . 1 . . . . . . . . 6069 1 371 . 1 1 36 36 TRP HE3 H 1 7.530 0.02 . 1 . . . . . . . . 6069 1 372 . 1 1 37 37 GLY N N 15 107.202 0.05 . 1 . . . . . . . . 6069 1 373 . 1 1 37 37 GLY H H 1 8.221 0.02 . 1 . . . . . . . . 6069 1 374 . 1 1 37 37 GLY CA C 13 46.624 0.05 . 1 . . . . . . . . 6069 1 375 . 1 1 37 37 GLY HA2 H 1 3.904 0.02 . 2 . . . . . . . . 6069 1 376 . 1 1 38 38 GLN N N 15 121.254 0.05 . 1 . . . . . . . . 6069 1 377 . 1 1 38 38 GLN H H 1 7.904 0.02 . 1 . . . . . . . . 6069 1 378 . 1 1 38 38 GLN CA C 13 58.432 0.05 . 1 . . . . . . . . 6069 1 379 . 1 1 38 38 GLN HA H 1 4.182 0.02 . 1 . . . . . . . . 6069 1 380 . 1 1 38 38 GLN CB C 13 28.602 0.05 . 1 . . . . . . . . 6069 1 381 . 1 1 38 38 GLN HB2 H 1 2.143 0.02 . 2 . . . . . . . . 6069 1 382 . 1 1 38 38 GLN CG C 13 33.804 0.05 . 1 . . . . . . . . 6069 1 383 . 1 1 38 38 GLN HG3 H 1 2.412 0.02 . 2 . . . . . . . . 6069 1 384 . 1 1 38 38 GLN HG2 H 1 2.429 0.02 . 2 . . . . . . . . 6069 1 385 . 1 1 38 38 GLN NE2 N 15 109.341 0.05 . 1 . . . . . . . . 6069 1 386 . 1 1 38 38 GLN HE21 H 1 7.108 0.02 . 2 . . . . . . . . 6069 1 387 . 1 1 38 38 GLN HE22 H 1 6.524 0.02 . 2 . . . . . . . . 6069 1 388 . 1 1 39 39 ALA N N 15 122.455 0.05 . 1 . . . . . . . . 6069 1 389 . 1 1 39 39 ALA H H 1 7.973 0.02 . 1 . . . . . . . . 6069 1 390 . 1 1 39 39 ALA CA C 13 55.014 0.05 . 1 . . . . . . . . 6069 1 391 . 1 1 39 39 ALA HA H 1 4.153 0.02 . 1 . . . . . . . . 6069 1 392 . 1 1 39 39 ALA CB C 13 17.440 0.05 . 1 . . . . . . . . 6069 1 393 . 1 1 39 39 ALA HB1 H 1 1.490 0.02 . 1 . . . . . . . . 6069 1 394 . 1 1 39 39 ALA HB2 H 1 1.490 0.02 . 1 . . . . . . . . 6069 1 395 . 1 1 39 39 ALA HB3 H 1 1.490 0.02 . 1 . . . . . . . . 6069 1 396 . 1 1 40 40 PHE N N 15 118.527 0.05 . 1 . . . . . . . . 6069 1 397 . 1 1 40 40 PHE H H 1 8.270 0.02 . 1 . . . . . . . . 6069 1 398 . 1 1 40 40 PHE CA C 13 60.917 0.05 . 1 . . . . . . . . 6069 1 399 . 1 1 40 40 PHE HA H 1 4.276 0.02 . 1 . . . . . . . . 6069 1 400 . 1 1 40 40 PHE CB C 13 38.653 0.05 . 1 . . . . . . . . 6069 1 401 . 1 1 40 40 PHE HB3 H 1 3.154 0.02 . 2 . . . . . . . . 6069 1 402 . 1 1 40 40 PHE HB2 H 1 3.196 0.02 . 2 . . . . . . . . 6069 1 403 . 1 1 40 40 PHE HD1 H 1 7.250 0.02 . 3 . . . . . . . . 6069 1 404 . 1 1 40 40 PHE HE1 H 1 7.170 0.02 . 3 . . . . . . . . 6069 1 405 . 1 1 41 41 GLN N N 15 119.035 0.05 . 1 . . . . . . . . 6069 1 406 . 1 1 41 41 GLN H H 1 8.247 0.02 . 1 . . . . . . . . 6069 1 407 . 1 1 41 41 GLN CA C 13 59.208 0.05 . 1 . . . . . . . . 6069 1 408 . 1 1 41 41 GLN HA H 1 4.063 0.02 . 1 . . . . . . . . 6069 1 409 . 1 1 41 41 GLN CB C 13 28.039 0.05 . 1 . . . . . . . . 6069 1 410 . 1 1 41 41 GLN HB2 H 1 2.300 0.02 . 2 . . . . . . . . 6069 1 411 . 1 1 41 41 GLN CG C 13 33.856 0.05 . 1 . . . . . . . . 6069 1 412 . 1 1 41 41 GLN HG3 H 1 2.435 0.02 . 2 . . . . . . . . 6069 1 413 . 1 1 41 41 GLN HG2 H 1 2.575 0.02 . 2 . . . . . . . . 6069 1 414 . 1 1 41 41 GLN NE2 N 15 108.481 0.05 . 1 . . . . . . . . 6069 1 415 . 1 1 41 41 GLN HE21 H 1 7.024 0.02 . 2 . . . . . . . . 6069 1 416 . 1 1 41 41 GLN HE22 H 1 6.442 0.02 . 2 . . . . . . . . 6069 1 417 . 1 1 42 42 GLU N N 15 120.269 0.05 . 1 . . . . . . . . 6069 1 418 . 1 1 42 42 GLU H H 1 8.387 0.02 . 1 . . . . . . . . 6069 1 419 . 1 1 42 42 GLU CA C 13 58.874 0.05 . 1 . . . . . . . . 6069 1 420 . 1 1 42 42 GLU HA H 1 4.134 0.02 . 1 . . . . . . . . 6069 1 421 . 1 1 42 42 GLU CB C 13 27.758 0.05 . 1 . . . . . . . . 6069 1 422 . 1 1 42 42 GLU HB3 H 1 2.209 0.02 . 2 . . . . . . . . 6069 1 423 . 1 1 42 42 GLU HB2 H 1 2.290 0.02 . 2 . . . . . . . . 6069 1 424 . 1 1 42 42 GLU CG C 13 32.923 0.05 . 1 . . . . . . . . 6069 1 425 . 1 1 42 42 GLU HG3 H 1 2.536 0.02 . 2 . . . . . . . . 6069 1 426 . 1 1 42 42 GLU HG2 H 1 2.680 0.02 . 2 . . . . . . . . 6069 1 427 . 1 1 43 43 ARG N N 15 119.793 0.05 . 1 . . . . . . . . 6069 1 428 . 1 1 43 43 ARG H H 1 7.950 0.02 . 1 . . . . . . . . 6069 1 429 . 1 1 43 43 ARG CA C 13 58.759 0.05 . 1 . . . . . . . . 6069 1 430 . 1 1 43 43 ARG HA H 1 4.097 0.02 . 1 . . . . . . . . 6069 1 431 . 1 1 43 43 ARG CB C 13 29.689 0.05 . 1 . . . . . . . . 6069 1 432 . 1 1 43 43 ARG HB2 H 1 1.915 0.02 . 2 . . . . . . . . 6069 1 433 . 1 1 43 43 ARG CG C 13 27.073 0.05 . 1 . . . . . . . . 6069 1 434 . 1 1 43 43 ARG HG3 H 1 1.649 0.02 . 2 . . . . . . . . 6069 1 435 . 1 1 43 43 ARG HG2 H 1 1.712 0.02 . 2 . . . . . . . . 6069 1 436 . 1 1 43 43 ARG CD C 13 42.895 0.05 . 1 . . . . . . . . 6069 1 437 . 1 1 43 43 ARG HD3 H 1 3.134 0.02 . 2 . . . . . . . . 6069 1 438 . 1 1 43 43 ARG HD2 H 1 3.181 0.02 . 2 . . . . . . . . 6069 1 439 . 1 1 43 43 ARG NE N 15 110.780 0.05 . 1 . . . . . . . . 6069 1 440 . 1 1 43 43 ARG HE H 1 7.054 0.02 . 1 . . . . . . . . 6069 1 441 . 1 1 44 44 TYR N N 15 121.043 0.05 . 1 . . . . . . . . 6069 1 442 . 1 1 44 44 TYR H H 1 8.534 0.02 . 1 . . . . . . . . 6069 1 443 . 1 1 44 44 TYR CA C 13 60.743 0.05 . 1 . . . . . . . . 6069 1 444 . 1 1 44 44 TYR HA H 1 4.273 0.02 . 1 . . . . . . . . 6069 1 445 . 1 1 44 44 TYR CB C 13 38.371 0.05 . 1 . . . . . . . . 6069 1 446 . 1 1 44 44 TYR HB3 H 1 3.007 0.02 . 2 . . . . . . . . 6069 1 447 . 1 1 44 44 TYR HB2 H 1 2.838 0.02 . 2 . . . . . . . . 6069 1 448 . 1 1 44 44 TYR HD1 H 1 7.050 0.02 . 3 . . . . . . . . 6069 1 449 . 1 1 44 44 TYR HE1 H 1 6.820 0.02 . 3 . . . . . . . . 6069 1 450 . 1 1 45 45 THR N N 15 113.759 0.05 . 1 . . . . . . . . 6069 1 451 . 1 1 45 45 THR H H 1 8.099 0.02 . 1 . . . . . . . . 6069 1 452 . 1 1 45 45 THR CA C 13 65.578 0.05 . 1 . . . . . . . . 6069 1 453 . 1 1 45 45 THR HA H 1 3.985 0.02 . 1 . . . . . . . . 6069 1 454 . 1 1 45 45 THR CB C 13 69.152 0.05 . 1 . . . . . . . . 6069 1 455 . 1 1 45 45 THR HB H 1 4.357 0.02 . 1 . . . . . . . . 6069 1 456 . 1 1 45 45 THR CG2 C 13 20.989 0.05 . 1 . . . . . . . . 6069 1 457 . 1 1 45 45 THR HG21 H 1 1.364 0.02 . 1 . . . . . . . . 6069 1 458 . 1 1 45 45 THR HG22 H 1 1.364 0.02 . 1 . . . . . . . . 6069 1 459 . 1 1 45 45 THR HG23 H 1 1.364 0.02 . 1 . . . . . . . . 6069 1 460 . 1 1 46 46 ALA N N 15 124.928 0.05 . 1 . . . . . . . . 6069 1 461 . 1 1 46 46 ALA H H 1 8.139 0.02 . 1 . . . . . . . . 6069 1 462 . 1 1 46 46 ALA CA C 13 54.932 0.05 . 1 . . . . . . . . 6069 1 463 . 1 1 46 46 ALA HA H 1 4.226 0.02 . 1 . . . . . . . . 6069 1 464 . 1 1 46 46 ALA CB C 13 17.727 0.05 . 1 . . . . . . . . 6069 1 465 . 1 1 46 46 ALA HB1 H 1 1.551 0.02 . 1 . . . . . . . . 6069 1 466 . 1 1 46 46 ALA HB2 H 1 1.551 0.02 . 1 . . . . . . . . 6069 1 467 . 1 1 46 46 ALA HB3 H 1 1.551 0.02 . 1 . . . . . . . . 6069 1 468 . 1 1 47 47 GLY N N 15 107.469 0.05 . 1 . . . . . . . . 6069 1 469 . 1 1 47 47 GLY H H 1 8.138 0.02 . 1 . . . . . . . . 6069 1 470 . 1 1 47 47 GLY CA C 13 46.461 0.05 . 1 . . . . . . . . 6069 1 471 . 1 1 47 47 GLY HA2 H 1 3.899 0.02 . 2 . . . . . . . . 6069 1 472 . 1 1 48 48 ILE N N 15 123.156 0.05 . 1 . . . . . . . . 6069 1 473 . 1 1 48 48 ILE H H 1 8.034 0.02 . 1 . . . . . . . . 6069 1 474 . 1 1 48 48 ILE CA C 13 63.869 0.05 . 1 . . . . . . . . 6069 1 475 . 1 1 48 48 ILE HA H 1 3.994 0.02 . 1 . . . . . . . . 6069 1 476 . 1 1 48 48 ILE CB C 13 37.613 0.05 . 1 . . . . . . . . 6069 1 477 . 1 1 48 48 ILE HB H 1 1.964 0.02 . 1 . . . . . . . . 6069 1 478 . 1 1 48 48 ILE CG1 C 13 27.981 0.05 . 2 . . . . . . . . 6069 1 479 . 1 1 48 48 ILE HG13 H 1 1.188 0.02 . 9 . . . . . . . . 6069 1 480 . 1 1 48 48 ILE HG12 H 1 1.517 0.02 . 9 . . . . . . . . 6069 1 481 . 1 1 48 48 ILE CD1 C 13 11.512 0.05 . 1 . . . . . . . . 6069 1 482 . 1 1 48 48 ILE HD11 H 1 0.808 0.02 . 1 . . . . . . . . 6069 1 483 . 1 1 48 48 ILE HD12 H 1 0.808 0.02 . 1 . . . . . . . . 6069 1 484 . 1 1 48 48 ILE HD13 H 1 0.808 0.02 . 1 . . . . . . . . 6069 1 485 . 1 1 48 48 ILE CG2 C 13 16.794 0.05 . 2 . . . . . . . . 6069 1 486 . 1 1 48 48 ILE HG21 H 1 0.982 0.02 . 1 . . . . . . . . 6069 1 487 . 1 1 48 48 ILE HG22 H 1 0.982 0.02 . 1 . . . . . . . . 6069 1 488 . 1 1 48 48 ILE HG23 H 1 0.982 0.02 . 1 . . . . . . . . 6069 1 489 . 1 1 49 49 ASN N N 15 118.668 0.05 . 1 . . . . . . . . 6069 1 490 . 1 1 49 49 ASN H H 1 8.338 0.02 . 1 . . . . . . . . 6069 1 491 . 1 1 49 49 ASN CA C 13 56.222 0.05 . 1 . . . . . . . . 6069 1 492 . 1 1 49 49 ASN HA H 1 4.534 0.02 . 1 . . . . . . . . 6069 1 493 . 1 1 49 49 ASN CB C 13 38.377 0.05 . 1 . . . . . . . . 6069 1 494 . 1 1 49 49 ASN HB3 H 1 2.823 0.02 . 2 . . . . . . . . 6069 1 495 . 1 1 49 49 ASN HB2 H 1 2.902 0.02 . 2 . . . . . . . . 6069 1 496 . 1 1 49 49 ASN ND2 N 15 109.791 0.05 . 1 . . . . . . . . 6069 1 497 . 1 1 49 49 ASN HD21 H 1 7.305 0.02 . 2 . . . . . . . . 6069 1 498 . 1 1 49 49 ASN HD22 H 1 6.511 0.02 . 2 . . . . . . . . 6069 1 499 . 1 1 50 50 SER N N 15 116.834 0.05 . 1 . . . . . . . . 6069 1 500 . 1 1 50 50 SER H H 1 8.317 0.02 . 1 . . . . . . . . 6069 1 501 . 1 1 50 50 SER CA C 13 61.682 0.05 . 1 . . . . . . . . 6069 1 502 . 1 1 50 50 SER HA H 1 4.254 0.02 . 1 . . . . . . . . 6069 1 503 . 1 1 50 50 SER CB C 13 62.777 0.05 . 1 . . . . . . . . 6069 1 504 . 1 1 50 50 SER HB3 H 1 4.020 0.02 . 2 . . . . . . . . 6069 1 505 . 1 1 50 50 SER HB2 H 1 4.097 0.02 . 2 . . . . . . . . 6069 1 506 . 1 1 51 51 PHE N N 15 124.575 0.05 . 1 . . . . . . . . 6069 1 507 . 1 1 51 51 PHE H H 1 8.080 0.02 . 1 . . . . . . . . 6069 1 508 . 1 1 51 51 PHE CA C 13 61.073 0.05 . 1 . . . . . . . . 6069 1 509 . 1 1 51 51 PHE HA H 1 4.430 0.02 . 1 . . . . . . . . 6069 1 510 . 1 1 51 51 PHE CB C 13 39.322 0.05 . 1 . . . . . . . . 6069 1 511 . 1 1 51 51 PHE HB2 H 1 3.313 0.02 . 2 . . . . . . . . 6069 1 512 . 1 1 51 51 PHE HD1 H 1 7.220 0.02 . 3 . . . . . . . . 6069 1 513 . 1 1 51 51 PHE HE1 H 1 7.290 0.02 . 3 . . . . . . . . 6069 1 514 . 1 1 52 52 VAL N N 15 119.291 0.05 . 1 . . . . . . . . 6069 1 515 . 1 1 52 52 VAL H H 1 8.612 0.02 . 1 . . . . . . . . 6069 1 516 . 1 1 52 52 VAL CA C 13 66.200 0.05 . 1 . . . . . . . . 6069 1 517 . 1 1 52 52 VAL HA H 1 3.621 0.02 . 1 . . . . . . . . 6069 1 518 . 1 1 52 52 VAL CB C 13 32.081 0.05 . 1 . . . . . . . . 6069 1 519 . 1 1 52 52 VAL HB H 1 2.196 0.02 . 1 . . . . . . . . 6069 1 520 . 1 1 52 52 VAL CG2 C 13 20.579 0.05 . 2 . . . . . . . . 6069 1 521 . 1 1 52 52 VAL HG21 H 1 1.029 0.02 . 4 . . . . . . . . 6069 1 522 . 1 1 52 52 VAL HG22 H 1 1.029 0.02 . 4 . . . . . . . . 6069 1 523 . 1 1 52 52 VAL HG23 H 1 1.029 0.02 . 4 . . . . . . . . 6069 1 524 . 1 1 52 52 VAL CG1 C 13 21.079 0.05 . 2 . . . . . . . . 6069 1 525 . 1 1 52 52 VAL HG11 H 1 1.212 0.02 . 4 . . . . . . . . 6069 1 526 . 1 1 52 52 VAL HG12 H 1 1.212 0.02 . 4 . . . . . . . . 6069 1 527 . 1 1 52 52 VAL HG13 H 1 1.212 0.02 . 4 . . . . . . . . 6069 1 528 . 1 1 53 53 SER N N 15 114.184 0.05 . 1 . . . . . . . . 6069 1 529 . 1 1 53 53 SER H H 1 8.117 0.02 . 1 . . . . . . . . 6069 1 530 . 1 1 53 53 SER CA C 13 61.383 0.05 . 1 . . . . . . . . 6069 1 531 . 1 1 53 53 SER HA H 1 4.251 0.02 . 1 . . . . . . . . 6069 1 532 . 1 1 53 53 SER CB C 13 62.937 0.05 . 1 . . . . . . . . 6069 1 533 . 1 1 53 53 SER HB3 H 1 3.976 0.02 . 2 . . . . . . . . 6069 1 534 . 1 1 53 53 SER HB2 H 1 4.028 0.02 . 2 . . . . . . . . 6069 1 535 . 1 1 54 54 GLY N N 15 110.983 0.05 . 1 . . . . . . . . 6069 1 536 . 1 1 54 54 GLY H H 1 7.909 0.02 . 1 . . . . . . . . 6069 1 537 . 1 1 54 54 GLY CA C 13 46.444 0.05 . 1 . . . . . . . . 6069 1 538 . 1 1 54 54 GLY HA2 H 1 3.933 0.02 . 2 . . . . . . . . 6069 1 539 . 1 1 55 55 VAL N N 15 122.827 0.05 . 1 . . . . . . . . 6069 1 540 . 1 1 55 55 VAL H H 1 7.924 0.02 . 1 . . . . . . . . 6069 1 541 . 1 1 55 55 VAL CA C 13 65.578 0.05 . 1 . . . . . . . . 6069 1 542 . 1 1 55 55 VAL HA H 1 3.777 0.02 . 1 . . . . . . . . 6069 1 543 . 1 1 55 55 VAL CB C 13 31.876 0.05 . 1 . . . . . . . . 6069 1 544 . 1 1 55 55 VAL HB H 1 2.059 0.02 . 1 . . . . . . . . 6069 1 545 . 1 1 55 55 VAL CG2 C 13 21.300 0.05 . 2 . . . . . . . . 6069 1 546 . 1 1 55 55 VAL HG21 H 1 0.787 0.02 . 4 . . . . . . . . 6069 1 547 . 1 1 55 55 VAL HG22 H 1 0.787 0.02 . 4 . . . . . . . . 6069 1 548 . 1 1 55 55 VAL HG23 H 1 0.787 0.02 . 4 . . . . . . . . 6069 1 549 . 1 1 55 55 VAL CG1 C 13 20.457 0.05 . 2 . . . . . . . . 6069 1 550 . 1 1 55 55 VAL HG11 H 1 0.897 0.02 . 4 . . . . . . . . 6069 1 551 . 1 1 55 55 VAL HG12 H 1 0.897 0.02 . 4 . . . . . . . . 6069 1 552 . 1 1 55 55 VAL HG13 H 1 0.897 0.02 . 4 . . . . . . . . 6069 1 553 . 1 1 56 56 ALA N N 15 122.802 0.05 . 1 . . . . . . . . 6069 1 554 . 1 1 56 56 ALA H H 1 8.414 0.02 . 1 . . . . . . . . 6069 1 555 . 1 1 56 56 ALA CA C 13 54.237 0.05 . 1 . . . . . . . . 6069 1 556 . 1 1 56 56 ALA HA H 1 4.168 0.02 . 1 . . . . . . . . 6069 1 557 . 1 1 56 56 ALA CB C 13 17.727 0.05 . 1 . . . . . . . . 6069 1 558 . 1 1 56 56 ALA HB1 H 1 1.472 0.02 . 1 . . . . . . . . 6069 1 559 . 1 1 56 56 ALA HB2 H 1 1.472 0.02 . 1 . . . . . . . . 6069 1 560 . 1 1 56 56 ALA HB3 H 1 1.472 0.02 . 1 . . . . . . . . 6069 1 561 . 1 1 57 57 SER N N 15 111.674 0.05 . 1 . . . . . . . . 6069 1 562 . 1 1 57 57 SER H H 1 7.883 0.02 . 1 . . . . . . . . 6069 1 563 . 1 1 57 57 SER CA C 13 59.674 0.05 . 1 . . . . . . . . 6069 1 564 . 1 1 57 57 SER HA H 1 4.381 0.02 . 1 . . . . . . . . 6069 1 565 . 1 1 57 57 SER CB C 13 63.715 0.05 . 1 . . . . . . . . 6069 1 566 . 1 1 57 57 SER HB3 H 1 4.013 0.02 . 2 . . . . . . . . 6069 1 567 . 1 1 57 57 SER HB2 H 1 4.063 0.02 . 2 . . . . . . . . 6069 1 568 . 1 1 58 58 GLY N N 15 110.240 0.05 . 1 . . . . . . . . 6069 1 569 . 1 1 58 58 GLY H H 1 7.896 0.02 . 1 . . . . . . . . 6069 1 570 . 1 1 58 58 GLY CA C 13 45.700 0.05 . 1 . . . . . . . . 6069 1 571 . 1 1 58 58 GLY HA2 H 1 4.023 0.02 . 2 . . . . . . . . 6069 1 572 . 1 1 59 59 ALA N N 15 124.517 0.05 . 1 . . . . . . . . 6069 1 573 . 1 1 59 59 ALA H H 1 8.164 0.02 . 1 . . . . . . . . 6069 1 574 . 1 1 59 59 ALA CA C 13 53.771 0.05 . 1 . . . . . . . . 6069 1 575 . 1 1 59 59 ALA HA H 1 4.239 0.02 . 1 . . . . . . . . 6069 1 576 . 1 1 59 59 ALA CB C 13 17.882 0.05 . 1 . . . . . . . . 6069 1 577 . 1 1 59 59 ALA HB1 H 1 1.463 0.02 . 1 . . . . . . . . 6069 1 578 . 1 1 59 59 ALA HB2 H 1 1.463 0.02 . 1 . . . . . . . . 6069 1 579 . 1 1 59 59 ALA HB3 H 1 1.463 0.02 . 1 . . . . . . . . 6069 1 580 . 1 1 60 60 GLY N N 15 105.844 0.05 . 1 . . . . . . . . 6069 1 581 . 1 1 60 60 GLY H H 1 8.247 0.02 . 1 . . . . . . . . 6069 1 582 . 1 1 60 60 GLY CA C 13 45.533 0.05 . 1 . . . . . . . . 6069 1 583 . 1 1 60 60 GLY HA3 H 1 3.941 0.02 . 2 . . . . . . . . 6069 1 584 . 1 1 60 60 GLY HA2 H 1 4.023 0.02 . 2 . . . . . . . . 6069 1 585 . 1 1 61 61 SER N N 15 115.050 0.05 . 1 . . . . . . . . 6069 1 586 . 1 1 61 61 SER H H 1 7.896 0.02 . 1 . . . . . . . . 6069 1 587 . 1 1 61 61 SER CA C 13 58.945 0.05 . 1 . . . . . . . . 6069 1 588 . 1 1 61 61 SER HA H 1 4.483 0.02 . 1 . . . . . . . . 6069 1 589 . 1 1 61 61 SER CB C 13 63.706 0.05 . 1 . . . . . . . . 6069 1 590 . 1 1 61 61 SER HB3 H 1 3.991 0.02 . 2 . . . . . . . . 6069 1 591 . 1 1 61 61 SER HB2 H 1 3.922 0.02 . 2 . . . . . . . . 6069 1 592 . 1 1 62 62 ILE N N 15 121.170 0.05 . 1 . . . . . . . . 6069 1 593 . 1 1 62 62 ILE H H 1 7.667 0.02 . 1 . . . . . . . . 6069 1 594 . 1 1 62 62 ILE CA C 13 62.160 0.05 . 1 . . . . . . . . 6069 1 595 . 1 1 62 62 ILE HA H 1 4.175 0.02 . 1 . . . . . . . . 6069 1 596 . 1 1 62 62 ILE CB C 13 38.390 0.05 . 1 . . . . . . . . 6069 1 597 . 1 1 62 62 ILE HB H 1 1.975 0.02 . 1 . . . . . . . . 6069 1 598 . 1 1 62 62 ILE CG1 C 13 27.514 0.05 . 2 . . . . . . . . 6069 1 599 . 1 1 62 62 ILE HG13 H 1 1.253 0.02 . 9 . . . . . . . . 6069 1 600 . 1 1 62 62 ILE HG12 H 1 1.594 0.02 . 9 . . . . . . . . 6069 1 601 . 1 1 62 62 ILE CD1 C 13 12.289 0.05 . 1 . . . . . . . . 6069 1 602 . 1 1 62 62 ILE HD11 H 1 0.943 0.02 . 1 . . . . . . . . 6069 1 603 . 1 1 62 62 ILE HD12 H 1 0.943 0.02 . 1 . . . . . . . . 6069 1 604 . 1 1 62 62 ILE HD13 H 1 0.943 0.02 . 1 . . . . . . . . 6069 1 605 . 1 1 62 62 ILE CG2 C 13 16.560 0.05 . 2 . . . . . . . . 6069 1 606 . 1 1 62 62 ILE HG21 H 1 0.985 0.02 . 1 . . . . . . . . 6069 1 607 . 1 1 62 62 ILE HG22 H 1 0.985 0.02 . 1 . . . . . . . . 6069 1 608 . 1 1 62 62 ILE HG23 H 1 0.985 0.02 . 1 . . . . . . . . 6069 1 609 . 1 1 63 63 GLY N N 15 111.157 0.05 . 1 . . . . . . . . 6069 1 610 . 1 1 63 63 GLY H H 1 8.142 0.02 . 1 . . . . . . . . 6069 1 611 . 1 1 63 63 GLY CA C 13 45.086 0.05 . 1 . . . . . . . . 6069 1 612 . 1 1 63 63 GLY HA3 H 1 3.922 0.02 . 2 . . . . . . . . 6069 1 613 . 1 1 63 63 GLY HA2 H 1 4.022 0.02 . 2 . . . . . . . . 6069 1 614 . 1 1 64 64 ARG N N 15 119.650 0.05 . 1 . . . . . . . . 6069 1 615 . 1 1 64 64 ARG H H 1 7.766 0.02 . 1 . . . . . . . . 6069 1 616 . 1 1 64 64 ARG HA H 1 4.504 0.02 . 1 . . . . . . . . 6069 1 617 . 1 1 64 64 ARG CB C 13 30.777 0.05 . 1 . . . . . . . . 6069 1 618 . 1 1 64 64 ARG HB3 H 1 1.825 0.02 . 2 . . . . . . . . 6069 1 619 . 1 1 64 64 ARG HB2 H 1 2.008 0.02 . 2 . . . . . . . . 6069 1 620 . 1 1 64 64 ARG CG C 13 26.923 0.05 . 1 . . . . . . . . 6069 1 621 . 1 1 64 64 ARG HG2 H 1 1.677 0.02 . 2 . . . . . . . . 6069 1 622 . 1 1 64 64 ARG CD C 13 43.206 0.05 . 1 . . . . . . . . 6069 1 623 . 1 1 64 64 ARG HD2 H 1 3.218 0.02 . 2 . . . . . . . . 6069 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 41 6069 1 1 40 6069 1 1 39 6069 1 1 37 6069 1 1 36 6069 1 1 35 6069 1 2 80 6069 1 2 79 6069 1 2 78 6069 1 2 76 6069 1 2 75 6069 1 2 74 6069 1 3 104 6069 1 3 103 6069 1 3 102 6069 1 3 100 6069 1 3 99 6069 1 3 98 6069 1 4 185 6069 1 4 184 6069 1 4 183 6069 1 4 181 6069 1 4 180 6069 1 4 179 6069 1 5 216 6069 1 5 215 6069 1 5 214 6069 1 5 212 6069 1 5 211 6069 1 5 210 6069 1 6 347 6069 1 6 346 6069 1 6 345 6069 1 6 343 6069 1 6 342 6069 1 6 341 6069 1 7 527 6069 1 7 526 6069 1 7 525 6069 1 7 523 6069 1 7 522 6069 1 7 521 6069 1 8 552 6069 1 8 551 6069 1 8 550 6069 1 8 548 6069 1 8 547 6069 1 8 546 6069 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_HNHA _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_HNHA _Coupling_constant_list.Entry_ID 6069 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details 'due to spectral overlap a complete set of coupling constants could not be obtained' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 6069 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 SER H . . . . 1 1 3 3 SER HA . . . 6.2 . . 0.3 . . . . . . . . . . . 6069 1 2 3JHNHA . 1 1 4 4 VAL H . . . . 1 1 4 4 VAL HA . . . 9.3 . . 0.3 . . . . . . . . . . . 6069 1 3 3JHNHA . 1 1 6 6 GLU H . . . . 1 1 6 6 GLU HA . . . 5.2 . . 0.3 . . . . . . . . . . . 6069 1 4 3JHNHA . 1 1 7 7 LEU H . . . . 1 1 7 7 LEU HA . . . 5.1 . . 0.3 . . . . . . . . . . . 6069 1 5 3JHNHA . 1 1 8 8 ASN H . . . . 1 1 8 8 ASN HA . . . 5.6 . . 0.3 . . . . . . . . . . . 6069 1 6 3JHNHA . 1 1 9 9 VAL H . . . . 1 1 9 9 VAL HA . . . 3.9 . . 0.3 . . . . . . . . . . . 6069 1 7 3JHNHA . 1 1 10 10 LYS H . . . . 1 1 10 10 LYS HA . . . 4.5 . . 0.3 . . . . . . . . . . . 6069 1 8 3JHNHA . 1 1 12 12 MET H . . . . 1 1 12 12 MET HA . . . 4.3 . . 0.3 . . . . . . . . . . . 6069 1 9 3JHNHA . 1 1 13 13 LYS H . . . . 1 1 13 13 LYS HA . . . 5.1 . . 0.3 . . . . . . . . . . . 6069 1 10 3JHNHA . 1 1 14 14 GLN H . . . . 1 1 14 14 GLN HA . . . 5.2 . . 0.3 . . . . . . . . . . . 6069 1 11 3JHNHA . 1 1 15 15 LEU H . . . . 1 1 15 15 LEU HA . . . 5.7 . . 0.3 . . . . . . . . . . . 6069 1 12 3JHNHA . 1 1 16 16 HIS H . . . . 1 1 16 16 HIS HA . . . 7.8 . . 0.3 . . . . . . . . . . . 6069 1 13 3JHNHA . 1 1 19 19 VAL H . . . . 1 1 19 19 VAL HA . . . 7.6 . . 0.3 . . . . . . . . . . . 6069 1 14 3JHNHA . 1 1 20 20 ASN H . . . . 1 1 20 20 ASN HA . . . 8.0 . . 0.3 . . . . . . . . . . . 6069 1 15 3JHNHA . 1 1 21 21 TYR H . . . . 1 1 21 21 TYR HA . . . 7.0 . . 0.3 . . . . . . . . . . . 6069 1 16 3JHNHA . 1 1 23 23 ASN H . . . . 1 1 23 23 ASN HA . . . 7.6 . . 0.3 . . . . . . . . . . . 6069 1 17 3JHNHA . 1 1 25 25 VAL H . . . . 1 1 25 25 VAL HA . . . 7.3 . . 0.3 . . . . . . . . . . . 6069 1 18 3JHNHA . 1 1 26 26 SER H . . . . 1 1 26 26 SER HA . . . 6.2 . . 0.3 . . . . . . . . . . . 6069 1 19 3JHNHA . 1 1 27 27 CYS H . . . . 1 1 27 27 CYS HA . . . 6.6 . . 0.3 . . . . . . . . . . . 6069 1 20 3JHNHA . 1 1 28 28 SER H . . . . 1 1 28 28 SER HA . . . 7.1 . . 0.3 . . . . . . . . . . . 6069 1 21 3JHNHA . 1 1 29 29 LYS H . . . . 1 1 29 29 LYS HA . . . 6.3 . . 0.3 . . . . . . . . . . . 6069 1 22 3JHNHA . 1 1 30 30 THR H . . . . 1 1 30 30 THR HA . . . 8.9 . . 0.3 . . . . . . . . . . . 6069 1 23 3JHNHA . 1 1 31 31 LYS H . . . . 1 1 31 31 LYS HA . . . 6.5 . . 0.3 . . . . . . . . . . . 6069 1 24 3JHNHA . 1 1 32 32 CYS H . . . . 1 1 32 32 CYS HA . . . 7.9 . . 0.3 . . . . . . . . . . . 6069 1 25 3JHNHA . 1 1 33 33 SER H . . . . 1 1 33 33 SER HA . . . 8.0 . . 0.3 . . . . . . . . . . . 6069 1 26 3JHNHA . 1 1 34 34 VAL H . . . . 1 1 34 34 VAL HA . . . 7.2 . . 0.3 . . . . . . . . . . . 6069 1 27 3JHNHA . 1 1 35 35 ASN H . . . . 1 1 35 35 ASN HA . . . 7.8 . . 0.3 . . . . . . . . . . . 6069 1 28 3JHNHA . 1 1 36 36 TRP H . . . . 1 1 36 36 TRP HA . . . 4.2 . . 0.3 . . . . . . . . . . . 6069 1 29 3JHNHA . 1 1 38 38 GLN H . . . . 1 1 38 38 GLN HA . . . 5.2 . . 0.3 . . . . . . . . . . . 6069 1 30 3JHNHA . 1 1 39 39 ALA H . . . . 1 1 39 39 ALA HA . . . 2.8 . . 0.3 . . . . . . . . . . . 6069 1 31 3JHNHA . 1 1 41 41 GLN H . . . . 1 1 41 41 GLN HA . . . 4.6 . . 0.3 . . . . . . . . . . . 6069 1 32 3JHNHA . 1 1 42 42 GLU H . . . . 1 1 42 42 GLU HA . . . 5.1 . . 0.3 . . . . . . . . . . . 6069 1 33 3JHNHA . 1 1 43 43 ARG H . . . . 1 1 43 43 ARG HA . . . 4.9 . . 0.3 . . . . . . . . . . . 6069 1 34 3JHNHA . 1 1 44 44 TYR H . . . . 1 1 44 44 TYR HA . . . 4.5 . . 0.3 . . . . . . . . . . . 6069 1 35 3JHNHA . 1 1 45 45 THR H . . . . 1 1 45 45 THR HA . . . 5.2 . . 0.3 . . . . . . . . . . . 6069 1 36 3JHNHA . 1 1 46 46 ALA H . . . . 1 1 46 46 ALA HA . . . 4.2 . . 0.3 . . . . . . . . . . . 6069 1 37 3JHNHA . 1 1 48 48 ILE H . . . . 1 1 48 48 ILE HA . . . 4.8 . . 0.3 . . . . . . . . . . . 6069 1 38 3JHNHA . 1 1 49 49 ASN H . . . . 1 1 49 49 ASN HA . . . 4.2 . . 0.3 . . . . . . . . . . . 6069 1 39 3JHNHA . 1 1 50 50 SER H . . . . 1 1 50 50 SER HA . . . 5.0 . . 0.3 . . . . . . . . . . . 6069 1 40 3JHNHA . 1 1 51 51 PHE H . . . . 1 1 51 51 PHE HA . . . 4.6 . . 0.3 . . . . . . . . . . . 6069 1 41 3JHNHA . 1 1 52 52 VAL H . . . . 1 1 52 52 VAL HA . . . 5.2 . . 0.3 . . . . . . . . . . . 6069 1 42 3JHNHA . 1 1 53 53 SER H . . . . 1 1 53 53 SER HA . . . 4.7 . . 0.3 . . . . . . . . . . . 6069 1 43 3JHNHA . 1 1 55 55 VAL H . . . . 1 1 55 55 VAL HA . . . 5.6 . . 0.3 . . . . . . . . . . . 6069 1 44 3JHNHA . 1 1 56 56 ALA H . . . . 1 1 56 56 ALA HA . . . 4.6 . . 0.3 . . . . . . . . . . . 6069 1 45 3JHNHA . 1 1 57 57 SER H . . . . 1 1 57 57 SER HA . . . 6.2 . . 0.3 . . . . . . . . . . . 6069 1 46 3JHNHA . 1 1 59 59 ALA H . . . . 1 1 59 59 ALA HA . . . 5.1 . . 0.3 . . . . . . . . . . . 6069 1 47 3JHNHA . 1 1 61 61 SER H . . . . 1 1 61 61 SER HA . . . 8.0 . . 0.3 . . . . . . . . . . . 6069 1 48 3JHNHA . 1 1 62 62 ILE H . . . . 1 1 62 62 ILE HA . . . 7.4 . . 0.3 . . . . . . . . . . . 6069 1 49 3JHNHA . 1 1 64 64 ARG H . . . . 1 1 64 64 ARG HA . . . 8.9 . . 0.3 . . . . . . . . . . . 6069 1 stop_ save_