data_6479 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6479 _Entry.Title ; The Structure of the Excisionase (Xis) Protein from Conjugative Transposon Tn916 Provides Insights into the Regulation of Heterobivalent Tyrosine Recombinases ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-02 _Entry.Accession_date 2005-02-08 _Entry.Last_release_date 2005-04-04 _Entry.Original_release_date 2005-04-04 _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 M. Abbani . A. . 6479 2 M. Iwahara . . . 6479 3 R. Clubb . T. . 6479 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6479 coupling_constants 1 6479 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 458 6479 '13C chemical shifts' 310 6479 '15N chemical shifts' 77 6479 'coupling constants' 32 6479 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 . . 2005-04-04 2005-02-02 original author . 6479 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6479 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15733914 _Citation.Full_citation . _Citation.Title ; The structure of the excisionase (Xis) protein from conjugative transposon Tn916 provides insights into the regulation of heterobivalent tyrosine recombinases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 374 _Citation.Journal_issue 1 _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 11 _Citation.Page_last 25 _Citation.Year 2005 _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 M. Abbani . A. . 6479 1 2 M. Iwahara . . . 6479 1 3 R. Clubb . T. . 6479 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR structure' 6479 1 'DNA architectural protein' 6479 1 'Tyrosine recombinase' 6479 1 Excisionase 6479 1 'Winged-helix protein' 6479 1 'Conjugative transposon' 6479 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 6479 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'D S' Wishart D. S. . 6479 2 2 'C G' Bigam C. G. . 6479 2 3 J Yao J. . . 6479 2 4 F Abildgaard F. . . 6479 2 5 'H J' Dyson H. J. . 6479 2 6 E Oldfield E. . . 6479 2 7 'J L' Markley J. L. . 6479 2 8 'B D' Sykes B. D. . 6479 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Tn916 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Tn916 _Assembly.Entry_ID 6479 _Assembly.ID 1 _Assembly.Name 'Excisionase from transposon Tn916' _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 . _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 6479 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 'Excisionase from transposon Tn916' 1 $Tn916 . . . native . . . . . 6479 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Excisionase from transposon Tn916' system 6479 1 'Excisionase from transposon Tn916' abbreviation 6479 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tn916 _Entity.Sf_category entity _Entity.Sf_framecode Tn916 _Entity.Entry_ID 6479 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Excisionase from transposon Tn916' _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 ; AGHMKQTDIPIWERYTLTIE EASKYFRIGENKLRRLAEEN KNANWLIMNGNRIQIKRKQF EKIIDTLDAI ; _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 1Y6U . "The Structure Of The Excisionase (Xis) Protein From Conjugative Transposon Tn916 Provides Insights Into The Regulation Of Heter" . . . . . 100.00 70 100.00 100.00 2.77e-42 . . . . 6479 1 2 no DBJ BAG12509 . "Xis-Tn protein [Streptococcus pneumoniae]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 3 no DBJ BAG80636 . "Tn-excisionase [Streptococcus parauberis]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 4 no DBJ BAK28445 . "Tn916 ORF1 excisionase [Streptococcus gallolyticus subsp. gallolyticus ATCC 43143]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 5 no DBJ GAD37681 . "hypothetical protein ANG2_0009 [Streptococcus constellatus subsp. constellatus SK53]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 6 no EMBL CAA43359 . "excisionase of Tn1545 [Streptococcus pneumoniae]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 7 no EMBL CAO82957 . "excisionase of transposon Tn916 [Streptococcus pneumoniae]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 8 no EMBL CAP45545 . "excisionase [Streptococcus pneumoniae]" . . . . . 95.71 67 98.51 100.00 1.38e-38 . . . . 6479 1 9 no EMBL CAQ49381 . "conserved domain protein [Staphylococcus aureus subsp. aureus ST398]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 10 no EMBL CAR69111 . "excisionase [Streptococcus pneumoniae ATCC 700669]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 11 no GB AAA19426 . "ORF1 [Enterococcus faecalis]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 12 no GB AAB60029 . "ORF1 [Enterococcus faecalis]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 13 no GB AAC36981 . "ORF1 [Enterococcus faecalis]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 14 no GB AAM99802 . "Tn916, excisionase [Streptococcus agalactiae 2603V/R]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 15 no GB AAY63949 . "Xis-Tn [Streptococcus cristatus]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 16 no PRF 2114402X . "xis-Tn gene" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 17 no REF NP_687930 . "Tn916, excisionase [Streptococcus agalactiae 2603V/R]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 18 no REF WP_000814511 . "MULTISPECIES: excisionase [Bacteria]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 19 no REF WP_000814512 . "MULTISPECIES: excisionase [Firmicutes]" . . . . . 95.71 67 97.01 100.00 1.70e-38 . . . . 6479 1 20 no REF WP_006417979 . "excisionase [Eremococcus coleocola]" . . . . . 95.71 67 98.51 98.51 1.98e-38 . . . . 6479 1 21 no REF WP_006730246 . "excisionase [Lactobacillus iners]" . . . . . 95.71 67 98.51 98.51 2.16e-38 . . . . 6479 1 22 no SP P61623 . "RecName: Full=Excisionase from transposon Tn916 [Streptococcus agalactiae 2603V/R]" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 23 no SP P61624 . "RecName: Full=Excisionase from transposon Tn1545" . . . . . 95.71 67 100.00 100.00 2.64e-39 . . . . 6479 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Excisionase from transposon Tn916' common 6479 1 'Excisionase from transposon Tn916' abbreviation 6479 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 -3 ALA . 6479 1 2 -2 GLY . 6479 1 3 -1 HIS . 6479 1 4 1 MET . 6479 1 5 2 LYS . 6479 1 6 3 GLN . 6479 1 7 4 THR . 6479 1 8 5 ASP . 6479 1 9 6 ILE . 6479 1 10 7 PRO . 6479 1 11 8 ILE . 6479 1 12 9 TRP . 6479 1 13 10 GLU . 6479 1 14 11 ARG . 6479 1 15 12 TYR . 6479 1 16 13 THR . 6479 1 17 14 LEU . 6479 1 18 15 THR . 6479 1 19 16 ILE . 6479 1 20 17 GLU . 6479 1 21 18 GLU . 6479 1 22 19 ALA . 6479 1 23 20 SER . 6479 1 24 21 LYS . 6479 1 25 22 TYR . 6479 1 26 23 PHE . 6479 1 27 24 ARG . 6479 1 28 25 ILE . 6479 1 29 26 GLY . 6479 1 30 27 GLU . 6479 1 31 28 ASN . 6479 1 32 29 LYS . 6479 1 33 30 LEU . 6479 1 34 31 ARG . 6479 1 35 32 ARG . 6479 1 36 33 LEU . 6479 1 37 34 ALA . 6479 1 38 35 GLU . 6479 1 39 36 GLU . 6479 1 40 37 ASN . 6479 1 41 38 LYS . 6479 1 42 39 ASN . 6479 1 43 40 ALA . 6479 1 44 41 ASN . 6479 1 45 42 TRP . 6479 1 46 43 LEU . 6479 1 47 44 ILE . 6479 1 48 45 MET . 6479 1 49 46 ASN . 6479 1 50 47 GLY . 6479 1 51 48 ASN . 6479 1 52 49 ARG . 6479 1 53 50 ILE . 6479 1 54 51 GLN . 6479 1 55 52 ILE . 6479 1 56 53 LYS . 6479 1 57 54 ARG . 6479 1 58 55 LYS . 6479 1 59 56 GLN . 6479 1 60 57 PHE . 6479 1 61 58 GLU . 6479 1 62 59 LYS . 6479 1 63 60 ILE . 6479 1 64 61 ILE . 6479 1 65 62 ASP . 6479 1 66 63 THR . 6479 1 67 64 LEU . 6479 1 68 65 ASP . 6479 1 69 66 ALA . 6479 1 70 67 ILE . 6479 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 . ALA 1 1 6479 1 . GLY 2 2 6479 1 . HIS 3 3 6479 1 . MET 4 4 6479 1 . LYS 5 5 6479 1 . GLN 6 6 6479 1 . THR 7 7 6479 1 . ASP 8 8 6479 1 . ILE 9 9 6479 1 . PRO 10 10 6479 1 . ILE 11 11 6479 1 . TRP 12 12 6479 1 . GLU 13 13 6479 1 . ARG 14 14 6479 1 . TYR 15 15 6479 1 . THR 16 16 6479 1 . LEU 17 17 6479 1 . THR 18 18 6479 1 . ILE 19 19 6479 1 . GLU 20 20 6479 1 . GLU 21 21 6479 1 . ALA 22 22 6479 1 . SER 23 23 6479 1 . LYS 24 24 6479 1 . TYR 25 25 6479 1 . PHE 26 26 6479 1 . ARG 27 27 6479 1 . ILE 28 28 6479 1 . GLY 29 29 6479 1 . GLU 30 30 6479 1 . ASN 31 31 6479 1 . LYS 32 32 6479 1 . LEU 33 33 6479 1 . ARG 34 34 6479 1 . ARG 35 35 6479 1 . LEU 36 36 6479 1 . ALA 37 37 6479 1 . GLU 38 38 6479 1 . GLU 39 39 6479 1 . ASN 40 40 6479 1 . LYS 41 41 6479 1 . ASN 42 42 6479 1 . ALA 43 43 6479 1 . ASN 44 44 6479 1 . TRP 45 45 6479 1 . LEU 46 46 6479 1 . ILE 47 47 6479 1 . MET 48 48 6479 1 . ASN 49 49 6479 1 . GLY 50 50 6479 1 . ASN 51 51 6479 1 . ARG 52 52 6479 1 . ILE 53 53 6479 1 . GLN 54 54 6479 1 . ILE 55 55 6479 1 . LYS 56 56 6479 1 . ARG 57 57 6479 1 . LYS 58 58 6479 1 . GLN 59 59 6479 1 . PHE 60 60 6479 1 . GLU 61 61 6479 1 . LYS 62 62 6479 1 . ILE 63 63 6479 1 . ILE 64 64 6479 1 . ASP 65 65 6479 1 . THR 66 66 6479 1 . LEU 67 67 6479 1 . ASP 68 68 6479 1 . ALA 69 69 6479 1 . ILE 70 70 6479 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 6479 _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 $Tn916 . 1351 . . 'Enterococcus faecalis' 'Enterococcus faecalis' . . Eubacteria . Enterococcus faecalis . . . . . . . . . . . . . . . . . . . . . 6479 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 6479 _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 $Tn916 . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6479 _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 'Excisionase from transposon Tn916' '[U-13C; U-15N]' . . 1 $Tn916 . . 1 . . mM . . . . 6479 1 2 NaOAc . . . . . . . 30 . . mM . . . . 6479 1 3 NaCl . . . . . . . 60 . . mM . . . . 6479 1 4 H2O . . . . . . . 93 . . % . . . . 6479 1 5 D2O . . . . . . . 7 . . % . . . . 6479 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6479 _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 4.5 . na 6479 1 temperature 303 . K 6479 1 'ionic strength' 60 . mM 6479 1 pressure 1 . atm 6479 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6479 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6479 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 6479 _Software.ID 2 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6479 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6479 _Software.ID 3 _Software.Name NMRPipe _Software.Version sgi6x _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6479 3 stop_ save_ save_Pipp _Software.Sf_category software _Software.Sf_framecode Pipp _Software.Entry_ID 6479 _Software.ID 4 _Software.Name Pipp _Software.Version 4.3.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6479 4 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 6479 _Software.ID 5 _Software.Name XPLOR-NIH _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6479 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6479 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6479 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 6479 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AMX . 500 . . . 6479 1 2 NMR_spectrometer_2 Bruker AMX . 600 . . . 6479 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 6479 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C CT-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 2 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 3 '3D 1H-13C-1H HCCH-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 4 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 5 '3D 13C-1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 6 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 7 '3D 1H-13C-1H HCCH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 8 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 9 '3D HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 10 '3D HCACO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 11 '3D HNCA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 12 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 13 '3D HN(CO)CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 14 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 15 '3D HNHB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 16 '4D 1H-15N-1H-13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6479 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-13C CT-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 13C-1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D HCACO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D HN(CO)CA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '3D HNHB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_16 _NMR_spec_expt.Entry_ID 6479 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name '4D 1H-15N-1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6479 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 . direct 1.000000000 . . . 2 $citation_one . . . . 6479 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 2 $citation_one . . . . 6479 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 2 $citation_one . . . . 6479 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6479 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C CT-HSQC' 1 $sample_1 . 6479 1 2 '2D 1H-15N HSQC' 1 $sample_1 . 6479 1 3 '3D 1H-13C-1H HCCH-COSY' 1 $sample_1 . 6479 1 4 '3D 1H-1H-15N NOESY' 1 $sample_1 . 6479 1 5 '3D 13C-1H-1H NOESY' 1 $sample_1 . 6479 1 6 '3D 1H-1H-15N TOCSY' 1 $sample_1 . 6479 1 7 '3D 1H-13C-1H HCCH-TOCSY' 1 $sample_1 . 6479 1 8 '3D CBCA(CO)NH' 1 $sample_1 . 6479 1 9 '3D HNCACB' 1 $sample_1 . 6479 1 10 '3D HCACO' 1 $sample_1 . 6479 1 11 '3D HNCA' 1 $sample_1 . 6479 1 12 '3D HNCO' 1 $sample_1 . 6479 1 13 '3D HN(CO)CA' 1 $sample_1 . 6479 1 14 '3D HNHA' 1 $sample_1 . 6479 1 15 '3D HNHB' 1 $sample_1 . 6479 1 16 '4D 1H-15N-1H-13C NOESY' 1 $sample_1 . 6479 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 4 4 MET N N 15 122.4400 . . 1 . . . . . . . . 6479 1 2 . 1 1 4 4 MET H H 1 8.4370 . . 1 . . . . . . . . 6479 1 3 . 1 1 4 4 MET CA C 13 56.2180 . . 1 . . . . . . . . 6479 1 4 . 1 1 4 4 MET HA H 1 4.4280 . . 1 . . . . . . . . 6479 1 5 . 1 1 4 4 MET CB C 13 33.2260 . . 1 . . . . . . . . 6479 1 6 . 1 1 4 4 MET HB2 H 1 1.9920 . . 2 . . . . . . . . 6479 1 7 . 1 1 4 4 MET CG C 13 28.9450 . . 1 . . . . . . . . 6479 1 8 . 1 1 4 4 MET HG2 H 1 2.5050 . . 2 . . . . . . . . 6479 1 9 . 1 1 4 4 MET CE C 13 17.6660 . . 1 . . . . . . . . 6479 1 10 . 1 1 4 4 MET HE1 H 1 -0.2100 . . 1 . . . . . . . . 6479 1 11 . 1 1 4 4 MET HE2 H 1 -0.2100 . . 1 . . . . . . . . 6479 1 12 . 1 1 4 4 MET HE3 H 1 -0.2100 . . 1 . . . . . . . . 6479 1 13 . 1 1 4 4 MET C C 13 174.7920 . . 1 . . . . . . . . 6479 1 14 . 1 1 5 5 LYS N N 15 124.1630 . . 1 . . . . . . . . 6479 1 15 . 1 1 5 5 LYS H H 1 8.3260 . . 1 . . . . . . . . 6479 1 16 . 1 1 5 5 LYS CA C 13 61.0450 . . 1 . . . . . . . . 6479 1 17 . 1 1 5 5 LYS HA H 1 4.1660 . . 1 . . . . . . . . 6479 1 18 . 1 1 5 5 LYS CB C 13 38.8640 . . 1 . . . . . . . . 6479 1 19 . 1 1 5 5 LYS HB2 H 1 1.8010 . . 2 . . . . . . . . 6479 1 20 . 1 1 5 5 LYS CG C 13 24.6700 . . 1 . . . . . . . . 6479 1 21 . 1 1 5 5 LYS HG2 H 1 0.8500 . . 2 . . . . . . . . 6479 1 22 . 1 1 5 5 LYS CD C 13 27.4400 . . 1 . . . . . . . . 6479 1 23 . 1 1 5 5 LYS HD2 H 1 1.1750 . . 2 . . . . . . . . 6479 1 24 . 1 1 5 5 LYS HD3 H 1 1.4690 . . 2 . . . . . . . . 6479 1 25 . 1 1 5 5 LYS C C 13 176.1100 . . 1 . . . . . . . . 6479 1 26 . 1 1 6 6 GLN N N 15 125.6160 . . 1 . . . . . . . . 6479 1 27 . 1 1 6 6 GLN H H 1 8.5480 . . 1 . . . . . . . . 6479 1 28 . 1 1 6 6 GLN CA C 13 56.1320 . . 1 . . . . . . . . 6479 1 29 . 1 1 6 6 GLN HA H 1 4.3850 . . 1 . . . . . . . . 6479 1 30 . 1 1 6 6 GLN CB C 13 29.9050 . . 1 . . . . . . . . 6479 1 31 . 1 1 6 6 GLN HB2 H 1 1.9930 . . 2 . . . . . . . . 6479 1 32 . 1 1 6 6 GLN CG C 13 33.7220 . . 1 . . . . . . . . 6479 1 33 . 1 1 6 6 GLN HG2 H 1 2.2810 . . 2 . . . . . . . . 6479 1 34 . 1 1 6 6 GLN NE2 N 15 113.1600 . . 1 . . . . . . . . 6479 1 35 . 1 1 6 6 GLN HE21 H 1 6.8400 . . 2 . . . . . . . . 6479 1 36 . 1 1 6 6 GLN HE22 H 1 7.5200 . . 2 . . . . . . . . 6479 1 37 . 1 1 6 6 GLN C C 13 176.2210 . . 1 . . . . . . . . 6479 1 38 . 1 1 7 7 THR N N 15 114.4460 . . 1 . . . . . . . . 6479 1 39 . 1 1 7 7 THR H H 1 8.0690 . . 1 . . . . . . . . 6479 1 40 . 1 1 7 7 THR CA C 13 62.1290 . . 1 . . . . . . . . 6479 1 41 . 1 1 7 7 THR HA H 1 4.2370 . . 1 . . . . . . . . 6479 1 42 . 1 1 7 7 THR CB C 13 69.5700 . . 1 . . . . . . . . 6479 1 43 . 1 1 7 7 THR HB H 1 4.1870 . . 1 . . . . . . . . 6479 1 44 . 1 1 7 7 THR CG2 C 13 21.6840 . . 1 . . . . . . . . 6479 1 45 . 1 1 7 7 THR HG21 H 1 1.1740 . . 1 . . . . . . . . 6479 1 46 . 1 1 7 7 THR HG22 H 1 1.1740 . . 1 . . . . . . . . 6479 1 47 . 1 1 7 7 THR HG23 H 1 1.1740 . . 1 . . . . . . . . 6479 1 48 . 1 1 7 7 THR C C 13 174.1390 . . 1 . . . . . . . . 6479 1 49 . 1 1 8 8 ASP N N 15 122.9580 . . 1 . . . . . . . . 6479 1 50 . 1 1 8 8 ASP H H 1 8.1960 . . 1 . . . . . . . . 6479 1 51 . 1 1 8 8 ASP CA C 13 53.9160 . . 1 . . . . . . . . 6479 1 52 . 1 1 8 8 ASP HA H 1 4.5990 . . 1 . . . . . . . . 6479 1 53 . 1 1 8 8 ASP CB C 13 40.8610 . . 1 . . . . . . . . 6479 1 54 . 1 1 8 8 ASP HB2 H 1 2.5730 . . 2 . . . . . . . . 6479 1 55 . 1 1 8 8 ASP HB3 H 1 2.6270 . . 2 . . . . . . . . 6479 1 56 . 1 1 8 8 ASP C C 13 175.4430 . . 1 . . . . . . . . 6479 1 57 . 1 1 9 9 ILE N N 15 122.8340 . . 1 . . . . . . . . 6479 1 58 . 1 1 9 9 ILE H H 1 8.0310 . . 1 . . . . . . . . 6479 1 59 . 1 1 9 9 ILE CA C 13 58.5870 . . 1 . . . . . . . . 6479 1 60 . 1 1 9 9 ILE HA H 1 4.2700 . . 1 . . . . . . . . 6479 1 61 . 1 1 9 9 ILE CB C 13 38.7210 . . 1 . . . . . . . . 6479 1 62 . 1 1 9 9 ILE HB H 1 1.6770 . . 1 . . . . . . . . 6479 1 63 . 1 1 9 9 ILE CG1 C 13 27.1140 . . 1 . . . . . . . . 6479 1 64 . 1 1 9 9 ILE HG12 H 1 1.4280 . . 2 . . . . . . . . 6479 1 65 . 1 1 9 9 ILE HG13 H 1 1.0850 . . 2 . . . . . . . . 6479 1 66 . 1 1 9 9 ILE CG2 C 13 17.0160 . . 1 . . . . . . . . 6479 1 67 . 1 1 9 9 ILE HG21 H 1 0.7900 . . 1 . . . . . . . . 6479 1 68 . 1 1 9 9 ILE HG22 H 1 0.7900 . . 1 . . . . . . . . 6479 1 69 . 1 1 9 9 ILE HG23 H 1 0.7900 . . 1 . . . . . . . . 6479 1 70 . 1 1 9 9 ILE CD1 C 13 12.9680 . . 1 . . . . . . . . 6479 1 71 . 1 1 9 9 ILE HD11 H 1 0.7790 . . 1 . . . . . . . . 6479 1 72 . 1 1 9 9 ILE HD12 H 1 0.7790 . . 1 . . . . . . . . 6479 1 73 . 1 1 9 9 ILE HD13 H 1 0.7790 . . 1 . . . . . . . . 6479 1 74 . 1 1 9 9 ILE C C 13 174.1320 . . 1 . . . . . . . . 6479 1 75 . 1 1 10 10 PRO CA C 13 62.4280 . . 1 . . . . . . . . 6479 1 76 . 1 1 10 10 PRO HA H 1 3.9930 . . 1 . . . . . . . . 6479 1 77 . 1 1 10 10 PRO CB C 13 31.1880 . . 1 . . . . . . . . 6479 1 78 . 1 1 10 10 PRO HB2 H 1 1.1480 . . 2 . . . . . . . . 6479 1 79 . 1 1 10 10 PRO HB3 H 1 0.0130 . . 2 . . . . . . . . 6479 1 80 . 1 1 10 10 PRO CG C 13 27.0750 . . 1 . . . . . . . . 6479 1 81 . 1 1 10 10 PRO HG2 H 1 1.6290 . . 2 . . . . . . . . 6479 1 82 . 1 1 10 10 PRO HG3 H 1 1.2360 . . 2 . . . . . . . . 6479 1 83 . 1 1 10 10 PRO CD C 13 50.9130 . . 1 . . . . . . . . 6479 1 84 . 1 1 10 10 PRO HD2 H 1 3.6740 . . 2 . . . . . . . . 6479 1 85 . 1 1 10 10 PRO HD3 H 1 3.2500 . . 2 . . . . . . . . 6479 1 86 . 1 1 10 10 PRO C C 13 177.9900 . . 1 . . . . . . . . 6479 1 87 . 1 1 11 11 ILE N N 15 121.3510 . . 1 . . . . . . . . 6479 1 88 . 1 1 11 11 ILE H H 1 8.2850 . . 1 . . . . . . . . 6479 1 89 . 1 1 11 11 ILE CA C 13 64.3620 . . 1 . . . . . . . . 6479 1 90 . 1 1 11 11 ILE HA H 1 3.3370 . . 1 . . . . . . . . 6479 1 91 . 1 1 11 11 ILE CB C 13 37.9000 . . 1 . . . . . . . . 6479 1 92 . 1 1 11 11 ILE HB H 1 1.6580 . . 1 . . . . . . . . 6479 1 93 . 1 1 11 11 ILE CG1 C 13 28.2380 . . 1 . . . . . . . . 6479 1 94 . 1 1 11 11 ILE HG12 H 1 1.0570 . . 2 . . . . . . . . 6479 1 95 . 1 1 11 11 ILE HG13 H 1 1.3500 . . 2 . . . . . . . . 6479 1 96 . 1 1 11 11 ILE CG2 C 13 17.1190 . . 1 . . . . . . . . 6479 1 97 . 1 1 11 11 ILE HG21 H 1 0.6760 . . 1 . . . . . . . . 6479 1 98 . 1 1 11 11 ILE HG22 H 1 0.6760 . . 1 . . . . . . . . 6479 1 99 . 1 1 11 11 ILE HG23 H 1 0.6760 . . 1 . . . . . . . . 6479 1 100 . 1 1 11 11 ILE CD1 C 13 12.8580 . . 1 . . . . . . . . 6479 1 101 . 1 1 11 11 ILE HD11 H 1 0.7790 . . 1 . . . . . . . . 6479 1 102 . 1 1 11 11 ILE HD12 H 1 0.7790 . . 1 . . . . . . . . 6479 1 103 . 1 1 11 11 ILE HD13 H 1 0.7790 . . 1 . . . . . . . . 6479 1 104 . 1 1 11 11 ILE C C 13 175.4720 . . 1 . . . . . . . . 6479 1 105 . 1 1 12 12 TRP N N 15 111.5100 . . 1 . . . . . . . . 6479 1 106 . 1 1 12 12 TRP H H 1 6.3770 . . 1 . . . . . . . . 6479 1 107 . 1 1 12 12 TRP CA C 13 57.9300 . . 1 . . . . . . . . 6479 1 108 . 1 1 12 12 TRP HA H 1 4.1170 . . 1 . . . . . . . . 6479 1 109 . 1 1 12 12 TRP CB C 13 27.5510 . . 1 . . . . . . . . 6479 1 110 . 1 1 12 12 TRP HB2 H 1 3.5450 . . 2 . . . . . . . . 6479 1 111 . 1 1 12 12 TRP HB3 H 1 3.1790 . . 2 . . . . . . . . 6479 1 112 . 1 1 12 12 TRP CD1 C 13 127.3930 . . 1 . . . . . . . . 6479 1 113 . 1 1 12 12 TRP HD1 H 1 7.1760 . . 1 . . . . . . . . 6479 1 114 . 1 1 12 12 TRP HE3 H 1 7.5360 . . 1 . . . . . . . . 6479 1 115 . 1 1 12 12 TRP CE3 C 13 119.8950 . . 1 . . . . . . . . 6479 1 116 . 1 1 12 12 TRP NE1 N 15 131.9770 . . 1 . . . . . . . . 6479 1 117 . 1 1 12 12 TRP HE1 H 1 10.4400 . . 1 . . . . . . . . 6479 1 118 . 1 1 12 12 TRP CZ2 C 13 115.3760 . . 1 . . . . . . . . 6479 1 119 . 1 1 12 12 TRP HZ2 H 1 7.5370 . . 1 . . . . . . . . 6479 1 120 . 1 1 12 12 TRP CZ3 C 13 122.9100 . . 1 . . . . . . . . 6479 1 121 . 1 1 12 12 TRP HZ3 H 1 7.2210 . . 1 . . . . . . . . 6479 1 122 . 1 1 12 12 TRP CH2 C 13 125.3500 . . 1 . . . . . . . . 6479 1 123 . 1 1 12 12 TRP HH2 H 1 7.2650 . . 1 . . . . . . . . 6479 1 124 . 1 1 12 12 TRP C C 13 174.8640 . . 1 . . . . . . . . 6479 1 125 . 1 1 13 13 GLU N N 15 117.3400 . . 1 . . . . . . . . 6479 1 126 . 1 1 13 13 GLU H H 1 7.3000 . . 1 . . . . . . . . 6479 1 127 . 1 1 13 13 GLU CA C 13 54.7470 . . 1 . . . . . . . . 6479 1 128 . 1 1 13 13 GLU HA H 1 4.4260 . . 1 . . . . . . . . 6479 1 129 . 1 1 13 13 GLU CB C 13 30.1540 . . 1 . . . . . . . . 6479 1 130 . 1 1 13 13 GLU HB2 H 1 1.9910 . . 2 . . . . . . . . 6479 1 131 . 1 1 13 13 GLU HB3 H 1 1.3220 . . 2 . . . . . . . . 6479 1 132 . 1 1 13 13 GLU CG C 13 33.9790 . . 1 . . . . . . . . 6479 1 133 . 1 1 13 13 GLU HG3 H 1 1.7310 . . 2 . . . . . . . . 6479 1 134 . 1 1 13 13 GLU C C 13 176.6500 . . 1 . . . . . . . . 6479 1 135 . 1 1 14 14 ARG N N 15 120.3510 . . 1 . . . . . . . . 6479 1 136 . 1 1 14 14 ARG H H 1 7.0833 . . 1 . . . . . . . . 6479 1 137 . 1 1 14 14 ARG HA H 1 4.0960 . . 1 . . . . . . . . 6479 1 138 . 1 1 14 14 ARG CA C 13 56.1850 . . 1 . . . . . . . . 6479 1 139 . 1 1 14 14 ARG HB2 H 1 1.9070 . . 2 . . . . . . . . 6479 1 140 . 1 1 14 14 ARG HB3 H 1 1.6610 . . 2 . . . . . . . . 6479 1 141 . 1 1 14 14 ARG CB C 13 31.0400 . . 1 . . . . . . . . 6479 1 142 . 1 1 14 14 ARG CG C 13 27.7280 . . 1 . . . . . . . . 6479 1 143 . 1 1 14 14 ARG HG2 H 1 2.0920 . . 2 . . . . . . . . 6479 1 144 . 1 1 14 14 ARG CD C 13 43.5450 . . 1 . . . . . . . . 6479 1 145 . 1 1 14 14 ARG HD2 H 1 3.2420 . . 2 . . . . . . . . 6479 1 146 . 1 1 14 14 ARG C C 13 177.0370 . . 1 . . . . . . . . 6479 1 147 . 1 1 15 15 TYR N N 15 122.6650 . . 1 . . . . . . . . 6479 1 148 . 1 1 15 15 TYR H H 1 8.8500 . . 1 . . . . . . . . 6479 1 149 . 1 1 15 15 TYR CA C 13 60.5810 . . 1 . . . . . . . . 6479 1 150 . 1 1 15 15 TYR HA H 1 4.5740 . . 1 . . . . . . . . 6479 1 151 . 1 1 15 15 TYR CB C 13 39.0400 . . 1 . . . . . . . . 6479 1 152 . 1 1 15 15 TYR HB2 H 1 3.0620 . . 2 . . . . . . . . 6479 1 153 . 1 1 15 15 TYR CD1 C 13 133.3630 . . 3 . . . . . . . . 6479 1 154 . 1 1 15 15 TYR HD1 H 1 7.2650 . . 3 . . . . . . . . 6479 1 155 . 1 1 15 15 TYR CE1 C 13 117.8030 . . 3 . . . . . . . . 6479 1 156 . 1 1 15 15 TYR HE1 H 1 6.8540 . . 3 . . . . . . . . 6479 1 157 . 1 1 15 15 TYR C C 13 171.2000 . . 1 . . . . . . . . 6479 1 158 . 1 1 16 16 THR N N 15 107.9850 . . 1 . . . . . . . . 6479 1 159 . 1 1 16 16 THR H H 1 7.7340 . . 1 . . . . . . . . 6479 1 160 . 1 1 16 16 THR CA C 13 58.8830 . . 1 . . . . . . . . 6479 1 161 . 1 1 16 16 THR HA H 1 5.2410 . . 1 . . . . . . . . 6479 1 162 . 1 1 16 16 THR CB C 13 71.7330 . . 1 . . . . . . . . 6479 1 163 . 1 1 16 16 THR HB H 1 3.9070 . . 1 . . . . . . . . 6479 1 164 . 1 1 16 16 THR CG2 C 13 22.2360 . . 1 . . . . . . . . 6479 1 165 . 1 1 16 16 THR HG21 H 1 0.8090 . . 1 . . . . . . . . 6479 1 166 . 1 1 16 16 THR HG22 H 1 0.8090 . . 1 . . . . . . . . 6479 1 167 . 1 1 16 16 THR HG23 H 1 0.8090 . . 1 . . . . . . . . 6479 1 168 . 1 1 16 16 THR C C 13 172.4630 . . 1 . . . . . . . . 6479 1 169 . 1 1 17 17 LEU N N 15 120.0520 . . 1 . . . . . . . . 6479 1 170 . 1 1 17 17 LEU H H 1 8.9710 . . 1 . . . . . . . . 6479 1 171 . 1 1 17 17 LEU CA C 13 52.9010 . . 1 . . . . . . . . 6479 1 172 . 1 1 17 17 LEU HA H 1 4.9470 . . 1 . . . . . . . . 6479 1 173 . 1 1 17 17 LEU CB C 13 46.8450 . . 1 . . . . . . . . 6479 1 174 . 1 1 17 17 LEU HB2 H 1 1.4440 . . 2 . . . . . . . . 6479 1 175 . 1 1 17 17 LEU HB3 H 1 1.7720 . . 2 . . . . . . . . 6479 1 176 . 1 1 17 17 LEU CD1 C 13 26.1890 . . 2 . . . . . . . . 6479 1 177 . 1 1 17 17 LEU HD11 H 1 0.5890 . . 2 . . . . . . . . 6479 1 178 . 1 1 17 17 LEU HD12 H 1 0.5890 . . 2 . . . . . . . . 6479 1 179 . 1 1 17 17 LEU HD13 H 1 0.5890 . . 2 . . . . . . . . 6479 1 180 . 1 1 17 17 LEU HG H 1 0.7840 . . 1 . . . . . . . . 6479 1 181 . 1 1 17 17 LEU CG C 13 24.2100 . . 1 . . . . . . . . 6479 1 182 . 1 1 17 17 LEU C C 13 177.4250 . . 1 . . . . . . . . 6479 1 183 . 1 1 18 18 THR N N 15 112.3700 . . 1 . . . . . . . . 6479 1 184 . 1 1 18 18 THR H H 1 8.9540 . . 1 . . . . . . . . 6479 1 185 . 1 1 18 18 THR CA C 13 61.4080 . . 1 . . . . . . . . 6479 1 186 . 1 1 18 18 THR HA H 1 4.5730 . . 1 . . . . . . . . 6479 1 187 . 1 1 18 18 THR CB C 13 71.0720 . . 1 . . . . . . . . 6479 1 188 . 1 1 18 18 THR HB H 1 4.9060 . . 1 . . . . . . . . 6479 1 189 . 1 1 18 18 THR CG2 C 13 22.0800 . . 1 . . . . . . . . 6479 1 190 . 1 1 18 18 THR HG21 H 1 1.3510 . . 1 . . . . . . . . 6479 1 191 . 1 1 18 18 THR HG22 H 1 1.3510 . . 1 . . . . . . . . 6479 1 192 . 1 1 18 18 THR HG23 H 1 1.3510 . . 1 . . . . . . . . 6479 1 193 . 1 1 18 18 THR C C 13 175.4470 . . 1 . . . . . . . . 6479 1 194 . 1 1 19 19 ILE N N 15 120.9670 . . 1 . . . . . . . . 6479 1 195 . 1 1 19 19 ILE H H 1 8.9200 . . 1 . . . . . . . . 6479 1 196 . 1 1 19 19 ILE CA C 13 65.1850 . . 1 . . . . . . . . 6479 1 197 . 1 1 19 19 ILE HA H 1 3.6590 . . 1 . . . . . . . . 6479 1 198 . 1 1 19 19 ILE CB C 13 36.2330 . . 1 . . . . . . . . 6479 1 199 . 1 1 19 19 ILE HB H 1 1.9770 . . 1 . . . . . . . . 6479 1 200 . 1 1 19 19 ILE CG1 C 13 29.1900 . . 1 . . . . . . . . 6479 1 201 . 1 1 19 19 ILE HG12 H 1 1.2860 . . 2 . . . . . . . . 6479 1 202 . 1 1 19 19 ILE HG13 H 1 1.5350 . . 2 . . . . . . . . 6479 1 203 . 1 1 19 19 ILE CG2 C 13 17.2700 . . 1 . . . . . . . . 6479 1 204 . 1 1 19 19 ILE HG21 H 1 0.9170 . . 1 . . . . . . . . 6479 1 205 . 1 1 19 19 ILE HG22 H 1 0.9170 . . 1 . . . . . . . . 6479 1 206 . 1 1 19 19 ILE HG23 H 1 0.9170 . . 1 . . . . . . . . 6479 1 207 . 1 1 19 19 ILE CD1 C 13 11.9730 . . 1 . . . . . . . . 6479 1 208 . 1 1 19 19 ILE HD11 H 1 0.7620 . . 1 . . . . . . . . 6479 1 209 . 1 1 19 19 ILE HD12 H 1 0.7620 . . 1 . . . . . . . . 6479 1 210 . 1 1 19 19 ILE HD13 H 1 0.7620 . . 1 . . . . . . . . 6479 1 211 . 1 1 19 19 ILE C C 13 177.6270 . . 1 . . . . . . . . 6479 1 212 . 1 1 20 20 GLU N N 15 120.5010 . . 1 . . . . . . . . 6479 1 213 . 1 1 20 20 GLU H H 1 8.8350 . . 1 . . . . . . . . 6479 1 214 . 1 1 20 20 GLU CA C 13 60.6050 . . 1 . . . . . . . . 6479 1 215 . 1 1 20 20 GLU HA H 1 3.9310 . . 1 . . . . . . . . 6479 1 216 . 1 1 20 20 GLU CB C 13 28.9230 . . 1 . . . . . . . . 6479 1 217 . 1 1 20 20 GLU HB2 H 1 2.1150 . . 2 . . . . . . . . 6479 1 218 . 1 1 20 20 GLU HB3 H 1 1.9460 . . 2 . . . . . . . . 6479 1 219 . 1 1 20 20 GLU CG C 13 36.2800 . . 1 . . . . . . . . 6479 1 220 . 1 1 20 20 GLU HG2 H 1 2.3760 . . 2 . . . . . . . . 6479 1 221 . 1 1 20 20 GLU HG3 H 1 2.4450 . . 2 . . . . . . . . 6479 1 222 . 1 1 20 20 GLU C C 13 179.6240 . . 1 . . . . . . . . 6479 1 223 . 1 1 21 21 GLU N N 15 119.3340 . . 1 . . . . . . . . 6479 1 224 . 1 1 21 21 GLU H H 1 7.7870 . . 1 . . . . . . . . 6479 1 225 . 1 1 21 21 GLU CA C 13 58.6370 . . 1 . . . . . . . . 6479 1 226 . 1 1 21 21 GLU HA H 1 3.9420 . . 1 . . . . . . . . 6479 1 227 . 1 1 21 21 GLU CB C 13 30.9800 . . 1 . . . . . . . . 6479 1 228 . 1 1 21 21 GLU HB3 H 1 2.3930 . . 2 . . . . . . . . 6479 1 229 . 1 1 21 21 GLU HB2 H 1 1.7870 . . 2 . . . . . . . . 6479 1 230 . 1 1 21 21 GLU CG C 13 36.2330 . . 1 . . . . . . . . 6479 1 231 . 1 1 21 21 GLU HG2 H 1 2.3980 . . 2 . . . . . . . . 6479 1 232 . 1 1 21 21 GLU C C 13 179.3670 . . 1 . . . . . . . . 6479 1 233 . 1 1 22 22 ALA N N 15 121.2970 . . 1 . . . . . . . . 6479 1 234 . 1 1 22 22 ALA H H 1 9.2260 . . 1 . . . . . . . . 6479 1 235 . 1 1 22 22 ALA CA C 13 55.0420 . . 1 . . . . . . . . 6479 1 236 . 1 1 22 22 ALA HA H 1 4.0520 . . 1 . . . . . . . . 6479 1 237 . 1 1 22 22 ALA CB C 13 19.0020 . . 1 . . . . . . . . 6479 1 238 . 1 1 22 22 ALA HB1 H 1 1.3620 . . 1 . . . . . . . . 6479 1 239 . 1 1 22 22 ALA HB2 H 1 1.3620 . . 1 . . . . . . . . 6479 1 240 . 1 1 22 22 ALA HB3 H 1 1.3620 . . 1 . . . . . . . . 6479 1 241 . 1 1 22 22 ALA C C 13 178.8720 . . 1 . . . . . . . . 6479 1 242 . 1 1 23 23 SER N N 15 114.1550 . . 1 . . . . . . . . 6479 1 243 . 1 1 23 23 SER H H 1 8.5240 . . 1 . . . . . . . . 6479 1 244 . 1 1 23 23 SER CA C 13 60.8970 . . 1 . . . . . . . . 6479 1 245 . 1 1 23 23 SER HA H 1 4.5520 . . 1 . . . . . . . . 6479 1 246 . 1 1 23 23 SER HB2 H 1 4.0620 . . 2 . . . . . . . . 6479 1 247 . 1 1 23 23 SER CB C 13 63.6710 . . 1 . . . . . . . . 6479 1 248 . 1 1 23 23 SER C C 13 177.8530 . . 1 . . . . . . . . 6479 1 249 . 1 1 24 24 LYS N N 15 118.9310 . . 1 . . . . . . . . 6479 1 250 . 1 1 24 24 LYS H H 1 7.2570 . . 1 . . . . . . . . 6479 1 251 . 1 1 24 24 LYS CA C 13 58.6340 . . 1 . . . . . . . . 6479 1 252 . 1 1 24 24 LYS HA H 1 4.1430 . . 1 . . . . . . . . 6479 1 253 . 1 1 24 24 LYS CB C 13 32.4270 . . 1 . . . . . . . . 6479 1 254 . 1 1 24 24 LYS HB2 H 1 1.9300 . . 2 . . . . . . . . 6479 1 255 . 1 1 24 24 LYS CG C 13 25.1900 . . 1 . . . . . . . . 6479 1 256 . 1 1 24 24 LYS HG2 H 1 1.6170 . . 2 . . . . . . . . 6479 1 257 . 1 1 24 24 LYS HG3 H 1 1.4900 . . 2 . . . . . . . . 6479 1 258 . 1 1 24 24 LYS CD C 13 29.4230 . . 1 . . . . . . . . 6479 1 259 . 1 1 24 24 LYS HD2 H 1 1.6700 . . 2 . . . . . . . . 6479 1 260 . 1 1 24 24 LYS CE C 13 42.3850 . . 1 . . . . . . . . 6479 1 261 . 1 1 24 24 LYS HE2 H 1 2.9830 . . 2 . . . . . . . . 6479 1 262 . 1 1 24 24 LYS C C 13 178.4890 . . 1 . . . . . . . . 6479 1 263 . 1 1 25 25 TYR N N 15 119.2210 . . 1 . . . . . . . . 6479 1 264 . 1 1 25 25 TYR H H 1 8.3750 . . 1 . . . . . . . . 6479 1 265 . 1 1 25 25 TYR CA C 13 61.1160 . . 1 . . . . . . . . 6479 1 266 . 1 1 25 25 TYR HA H 1 4.1500 . . 1 . . . . . . . . 6479 1 267 . 1 1 25 25 TYR CB C 13 40.0190 . . 1 . . . . . . . . 6479 1 268 . 1 1 25 25 TYR HB2 H 1 2.2630 . . 2 . . . . . . . . 6479 1 269 . 1 1 25 25 TYR HB3 H 1 2.9330 . . 2 . . . . . . . . 6479 1 270 . 1 1 25 25 TYR CD1 C 13 132.6630 . . 3 . . . . . . . . 6479 1 271 . 1 1 25 25 TYR HD1 H 1 6.0440 . . 3 . . . . . . . . 6479 1 272 . 1 1 25 25 TYR CE1 C 13 117.7370 . . 3 . . . . . . . . 6479 1 273 . 1 1 25 25 TYR HE1 H 1 6.5770 . . 3 . . . . . . . . 6479 1 274 . 1 1 25 25 TYR C C 13 176.8820 . . 1 . . . . . . . . 6479 1 275 . 1 1 26 26 PHE N N 15 112.7850 . . 1 . . . . . . . . 6479 1 276 . 1 1 26 26 PHE H H 1 8.7010 . . 1 . . . . . . . . 6479 1 277 . 1 1 26 26 PHE CA C 13 59.0720 . . 1 . . . . . . . . 6479 1 278 . 1 1 26 26 PHE HA H 1 4.3910 . . 1 . . . . . . . . 6479 1 279 . 1 1 26 26 PHE CB C 13 38.7780 . . 1 . . . . . . . . 6479 1 280 . 1 1 26 26 PHE HB2 H 1 2.8610 . . 2 . . . . . . . . 6479 1 281 . 1 1 26 26 PHE HB3 H 1 3.3560 . . 2 . . . . . . . . 6479 1 282 . 1 1 26 26 PHE CD1 C 13 132.6460 . . 3 . . . . . . . . 6479 1 283 . 1 1 26 26 PHE HD1 H 1 7.4140 . . 3 . . . . . . . . 6479 1 284 . 1 1 26 26 PHE CE1 C 13 131.2430 . . 3 . . . . . . . . 6479 1 285 . 1 1 26 26 PHE HE1 H 1 7.2540 . . 3 . . . . . . . . 6479 1 286 . 1 1 26 26 PHE CZ C 13 129.8880 . . 1 . . . . . . . . 6479 1 287 . 1 1 26 26 PHE HZ H 1 7.6770 . . 1 . . . . . . . . 6479 1 288 . 1 1 26 26 PHE C C 13 174.4120 . . 1 . . . . . . . . 6479 1 289 . 1 1 27 27 ARG N N 15 116.3530 . . 1 . . . . . . . . 6479 1 290 . 1 1 27 27 ARG H H 1 7.4500 . . 1 . . . . . . . . 6479 1 291 . 1 1 27 27 ARG CA C 13 57.4410 . . 1 . . . . . . . . 6479 1 292 . 1 1 27 27 ARG HA H 1 3.9400 . . 1 . . . . . . . . 6479 1 293 . 1 1 27 27 ARG CB C 13 26.3120 . . 1 . . . . . . . . 6479 1 294 . 1 1 27 27 ARG HB2 H 1 2.0810 . . 2 . . . . . . . . 6479 1 295 . 1 1 27 27 ARG HB3 H 1 1.8770 . . 2 . . . . . . . . 6479 1 296 . 1 1 27 27 ARG CG C 13 27.4300 . . 1 . . . . . . . . 6479 1 297 . 1 1 27 27 ARG HG2 H 1 1.5310 . . 2 . . . . . . . . 6479 1 298 . 1 1 27 27 ARG CD C 13 43.7130 . . 1 . . . . . . . . 6479 1 299 . 1 1 27 27 ARG HD2 H 1 3.1850 . . 2 . . . . . . . . 6479 1 300 . 1 1 27 27 ARG C C 13 174.7200 . . 1 . . . . . . . . 6479 1 301 . 1 1 28 28 ILE N N 15 117.9730 . . 1 . . . . . . . . 6479 1 302 . 1 1 28 28 ILE H H 1 7.7480 . . 1 . . . . . . . . 6479 1 303 . 1 1 28 28 ILE CA C 13 59.1790 . . 1 . . . . . . . . 6479 1 304 . 1 1 28 28 ILE HA H 1 4.3970 . . 1 . . . . . . . . 6479 1 305 . 1 1 28 28 ILE CB C 13 41.9700 . . 1 . . . . . . . . 6479 1 306 . 1 1 28 28 ILE HB H 1 1.4280 . . 1 . . . . . . . . 6479 1 307 . 1 1 28 28 ILE CG1 C 13 27.0750 . . 1 . . . . . . . . 6479 1 308 . 1 1 28 28 ILE HG12 H 1 1.0880 . . 2 . . . . . . . . 6479 1 309 . 1 1 28 28 ILE CG2 C 13 17.1440 . . 1 . . . . . . . . 6479 1 310 . 1 1 28 28 ILE HG21 H 1 0.9510 . . 1 . . . . . . . . 6479 1 311 . 1 1 28 28 ILE HG22 H 1 0.9510 . . 1 . . . . . . . . 6479 1 312 . 1 1 28 28 ILE HG23 H 1 0.9510 . . 1 . . . . . . . . 6479 1 313 . 1 1 28 28 ILE CD1 C 13 14.2080 . . 1 . . . . . . . . 6479 1 314 . 1 1 28 28 ILE HD11 H 1 0.7460 . . 1 . . . . . . . . 6479 1 315 . 1 1 28 28 ILE HD12 H 1 0.7460 . . 1 . . . . . . . . 6479 1 316 . 1 1 28 28 ILE HD13 H 1 0.7460 . . 1 . . . . . . . . 6479 1 317 . 1 1 28 28 ILE C C 13 175.1200 . . 1 . . . . . . . . 6479 1 318 . 1 1 29 29 GLY N N 15 113.9480 . . 1 . . . . . . . . 6479 1 319 . 1 1 29 29 GLY H H 1 8.7840 . . 1 . . . . . . . . 6479 1 320 . 1 1 29 29 GLY CA C 13 46.5950 . . 1 . . . . . . . . 6479 1 321 . 1 1 29 29 GLY HA2 H 1 3.9320 . . 2 . . . . . . . . 6479 1 322 . 1 1 29 29 GLY C C 13 174.3400 . . 1 . . . . . . . . 6479 1 323 . 1 1 30 30 GLU N N 15 124.6220 . . 1 . . . . . . . . 6479 1 324 . 1 1 30 30 GLU H H 1 8.8750 . . 1 . . . . . . . . 6479 1 325 . 1 1 30 30 GLU CA C 13 60.6890 . . 1 . . . . . . . . 6479 1 326 . 1 1 30 30 GLU HA H 1 3.7610 . . 1 . . . . . . . . 6479 1 327 . 1 1 30 30 GLU CB C 13 29.4920 . . 1 . . . . . . . . 6479 1 328 . 1 1 30 30 GLU HB2 H 1 2.0260 . . 2 . . . . . . . . 6479 1 329 . 1 1 30 30 GLU HB3 H 1 2.1190 . . 2 . . . . . . . . 6479 1 330 . 1 1 30 30 GLU CG C 13 35.7160 . . 1 . . . . . . . . 6479 1 331 . 1 1 30 30 GLU HG2 H 1 2.4800 . . 2 . . . . . . . . 6479 1 332 . 1 1 30 30 GLU HG3 H 1 2.2670 . . 2 . . . . . . . . 6479 1 333 . 1 1 30 30 GLU C C 13 178.0000 . . 1 . . . . . . . . 6479 1 334 . 1 1 31 31 ASN N N 15 115.7750 . . 1 . . . . . . . . 6479 1 335 . 1 1 31 31 ASN H H 1 8.6840 . . 1 . . . . . . . . 6479 1 336 . 1 1 31 31 ASN CA C 13 56.6380 . . 1 . . . . . . . . 6479 1 337 . 1 1 31 31 ASN HA H 1 4.3850 . . 1 . . . . . . . . 6479 1 338 . 1 1 31 31 ASN CB C 13 37.4190 . . 1 . . . . . . . . 6479 1 339 . 1 1 31 31 ASN HB2 H 1 2.7980 . . 2 . . . . . . . . 6479 1 340 . 1 1 31 31 ASN HB3 H 1 2.8710 . . 2 . . . . . . . . 6479 1 341 . 1 1 31 31 ASN ND2 N 15 113.9540 . . 1 . . . . . . . . 6479 1 342 . 1 1 31 31 ASN HD21 H 1 7.0090 . . 2 . . . . . . . . 6479 1 343 . 1 1 31 31 ASN HD22 H 1 7.6500 . . 2 . . . . . . . . 6479 1 344 . 1 1 31 31 ASN C C 13 177.9890 . . 1 . . . . . . . . 6479 1 345 . 1 1 32 32 LYS N N 15 122.1530 . . 1 . . . . . . . . 6479 1 346 . 1 1 32 32 LYS H H 1 7.4940 . . 1 . . . . . . . . 6479 1 347 . 1 1 32 32 LYS CA C 13 59.2680 . . 1 . . . . . . . . 6479 1 348 . 1 1 32 32 LYS HA H 1 4.0520 . . 1 . . . . . . . . 6479 1 349 . 1 1 32 32 LYS CB C 13 31.9600 . . 1 . . . . . . . . 6479 1 350 . 1 1 32 32 LYS HB2 H 1 1.9020 . . 2 . . . . . . . . 6479 1 351 . 1 1 32 32 LYS CG C 13 25.0070 . . 1 . . . . . . . . 6479 1 352 . 1 1 32 32 LYS HG2 H 1 1.3430 . . 2 . . . . . . . . 6479 1 353 . 1 1 32 32 LYS CD C 13 29.3650 . . 1 . . . . . . . . 6479 1 354 . 1 1 32 32 LYS HD2 H 1 1.7200 . . 2 . . . . . . . . 6479 1 355 . 1 1 32 32 LYS CE C 13 42.1330 . . 1 . . . . . . . . 6479 1 356 . 1 1 32 32 LYS HE2 H 1 3.0500 . . 2 . . . . . . . . 6479 1 357 . 1 1 32 32 LYS C C 13 178.6870 . . 1 . . . . . . . . 6479 1 358 . 1 1 33 33 LEU N N 15 119.9080 . . 1 . . . . . . . . 6479 1 359 . 1 1 33 33 LEU H H 1 8.1540 . . 1 . . . . . . . . 6479 1 360 . 1 1 33 33 LEU CA C 13 58.1190 . . 1 . . . . . . . . 6479 1 361 . 1 1 33 33 LEU HA H 1 4.0200 . . 1 . . . . . . . . 6479 1 362 . 1 1 33 33 LEU CB C 13 42.2170 . . 1 . . . . . . . . 6479 1 363 . 1 1 33 33 LEU HB2 H 1 1.6840 . . 2 . . . . . . . . 6479 1 364 . 1 1 33 33 LEU HB3 H 1 1.4840 . . 2 . . . . . . . . 6479 1 365 . 1 1 33 33 LEU CG C 13 27.0810 . . 1 . . . . . . . . 6479 1 366 . 1 1 33 33 LEU HG H 1 1.5990 . . 1 . . . . . . . . 6479 1 367 . 1 1 33 33 LEU CD1 C 13 25.3100 . . 1 . . . . . . . . 6479 1 368 . 1 1 33 33 LEU HD11 H 1 0.6610 . . 2 . . . . . . . . 6479 1 369 . 1 1 33 33 LEU HD12 H 1 0.6610 . . 2 . . . . . . . . 6479 1 370 . 1 1 33 33 LEU HD13 H 1 0.6610 . . 2 . . . . . . . . 6479 1 371 . 1 1 33 33 LEU CD2 C 13 25.3100 . . 1 . . . . . . . . 6479 1 372 . 1 1 33 33 LEU HD21 H 1 0.7490 . . 2 . . . . . . . . 6479 1 373 . 1 1 33 33 LEU HD22 H 1 0.7490 . . 2 . . . . . . . . 6479 1 374 . 1 1 33 33 LEU HD23 H 1 0.7490 . . 2 . . . . . . . . 6479 1 375 . 1 1 33 33 LEU C C 13 178.2030 . . 1 . . . . . . . . 6479 1 376 . 1 1 34 34 ARG N N 15 117.9760 . . 1 . . . . . . . . 6479 1 377 . 1 1 34 34 ARG H H 1 8.4640 . . 1 . . . . . . . . 6479 1 378 . 1 1 34 34 ARG CA C 13 60.6290 . . 1 . . . . . . . . 6479 1 379 . 1 1 34 34 ARG HA H 1 3.7990 . . 1 . . . . . . . . 6479 1 380 . 1 1 34 34 ARG CB C 13 29.9050 . . 1 . . . . . . . . 6479 1 381 . 1 1 34 34 ARG HB2 H 1 1.8720 . . 2 . . . . . . . . 6479 1 382 . 1 1 34 34 ARG CG C 13 29.1140 . . 1 . . . . . . . . 6479 1 383 . 1 1 34 34 ARG HG2 H 1 1.5520 . . 2 . . . . . . . . 6479 1 384 . 1 1 34 34 ARG HG3 H 1 1.7510 . . 2 . . . . . . . . 6479 1 385 . 1 1 34 34 ARG CD C 13 43.0930 . . 1 . . . . . . . . 6479 1 386 . 1 1 34 34 ARG HD2 H 1 3.1970 . . 2 . . . . . . . . 6479 1 387 . 1 1 34 34 ARG HD3 H 1 3.2960 . . 2 . . . . . . . . 6479 1 388 . 1 1 34 34 ARG C C 13 178.4040 . . 1 . . . . . . . . 6479 1 389 . 1 1 35 35 ARG N N 15 119.1310 . . 1 . . . . . . . . 6479 1 390 . 1 1 35 35 ARG H H 1 7.6900 . . 1 . . . . . . . . 6479 1 391 . 1 1 35 35 ARG CA C 13 59.2410 . . 1 . . . . . . . . 6479 1 392 . 1 1 35 35 ARG HA H 1 4.0840 . . 1 . . . . . . . . 6479 1 393 . 1 1 35 35 ARG CB C 13 29.8320 . . 1 . . . . . . . . 6479 1 394 . 1 1 35 35 ARG HB2 H 1 1.9210 . . 2 . . . . . . . . 6479 1 395 . 1 1 35 35 ARG CG C 13 27.2070 . . 1 . . . . . . . . 6479 1 396 . 1 1 35 35 ARG HG2 H 1 1.6150 . . 2 . . . . . . . . 6479 1 397 . 1 1 35 35 ARG HG3 H 1 1.7210 . . 2 . . . . . . . . 6479 1 398 . 1 1 35 35 ARG CD C 13 43.3270 . . 1 . . . . . . . . 6479 1 399 . 1 1 35 35 ARG HD2 H 1 3.1870 . . 2 . . . . . . . . 6479 1 400 . 1 1 35 35 ARG HD3 H 1 3.2210 . . 2 . . . . . . . . 6479 1 401 . 1 1 35 35 ARG C C 13 178.6440 . . 1 . . . . . . . . 6479 1 402 . 1 1 36 36 LEU N N 15 119.5100 . . 1 . . . . . . . . 6479 1 403 . 1 1 36 36 LEU H H 1 8.2260 . . 1 . . . . . . . . 6479 1 404 . 1 1 36 36 LEU CA C 13 58.2240 . . 1 . . . . . . . . 6479 1 405 . 1 1 36 36 LEU HA H 1 4.1090 . . 1 . . . . . . . . 6479 1 406 . 1 1 36 36 LEU CB C 13 42.7090 . . 1 . . . . . . . . 6479 1 407 . 1 1 36 36 LEU HB2 H 1 2.0270 . . 2 . . . . . . . . 6479 1 408 . 1 1 36 36 LEU HB3 H 1 1.7260 . . 2 . . . . . . . . 6479 1 409 . 1 1 36 36 LEU CG C 13 26.9780 . . 1 . . . . . . . . 6479 1 410 . 1 1 36 36 LEU HG H 1 1.8950 . . 1 . . . . . . . . 6479 1 411 . 1 1 36 36 LEU CD1 C 13 24.6330 . . 2 . . . . . . . . 6479 1 412 . 1 1 36 36 LEU HD11 H 1 0.8720 . . 2 . . . . . . . . 6479 1 413 . 1 1 36 36 LEU HD12 H 1 0.8720 . . 2 . . . . . . . . 6479 1 414 . 1 1 36 36 LEU HD13 H 1 0.8720 . . 2 . . . . . . . . 6479 1 415 . 1 1 36 36 LEU C C 13 180.2600 . . 1 . . . . . . . . 6479 1 416 . 1 1 37 37 ALA N N 15 121.4610 . . 1 . . . . . . . . 6479 1 417 . 1 1 37 37 ALA H H 1 8.4510 . . 1 . . . . . . . . 6479 1 418 . 1 1 37 37 ALA CA C 13 55.1170 . . 1 . . . . . . . . 6479 1 419 . 1 1 37 37 ALA HA H 1 3.9750 . . 1 . . . . . . . . 6479 1 420 . 1 1 37 37 ALA CB C 13 18.8090 . . 1 . . . . . . . . 6479 1 421 . 1 1 37 37 ALA HB1 H 1 1.4540 . . 1 . . . . . . . . 6479 1 422 . 1 1 37 37 ALA HB2 H 1 1.4540 . . 1 . . . . . . . . 6479 1 423 . 1 1 37 37 ALA HB3 H 1 1.4540 . . 1 . . . . . . . . 6479 1 424 . 1 1 37 37 ALA C C 13 178.9050 . . 1 . . . . . . . . 6479 1 425 . 1 1 38 38 GLU N N 15 115.4860 . . 1 . . . . . . . . 6479 1 426 . 1 1 38 38 GLU H H 1 7.9440 . . 1 . . . . . . . . 6479 1 427 . 1 1 38 38 GLU CA C 13 58.7350 . . 1 . . . . . . . . 6479 1 428 . 1 1 38 38 GLU HA H 1 3.8860 . . 1 . . . . . . . . 6479 1 429 . 1 1 38 38 GLU CB C 13 28.4540 . . 1 . . . . . . . . 6479 1 430 . 1 1 38 38 GLU HB2 H 1 2.1130 . . 2 . . . . . . . . 6479 1 431 . 1 1 38 38 GLU CG C 13 34.6090 . . 1 . . . . . . . . 6479 1 432 . 1 1 38 38 GLU HG2 H 1 2.4210 . . 2 . . . . . . . . 6479 1 433 . 1 1 38 38 GLU C C 13 178.7500 . . 1 . . . . . . . . 6479 1 434 . 1 1 39 39 GLU N N 15 115.6650 . . 1 . . . . . . . . 6479 1 435 . 1 1 39 39 GLU H H 1 7.8030 . . 1 . . . . . . . . 6479 1 436 . 1 1 39 39 GLU CA C 13 56.8100 . . 1 . . . . . . . . 6479 1 437 . 1 1 39 39 GLU HA H 1 4.2620 . . 1 . . . . . . . . 6479 1 438 . 1 1 39 39 GLU CB C 13 29.8180 . . 1 . . . . . . . . 6479 1 439 . 1 1 39 39 GLU HB2 H 1 2.1280 . . 2 . . . . . . . . 6479 1 440 . 1 1 39 39 GLU CG C 13 34.7380 . . 1 . . . . . . . . 6479 1 441 . 1 1 39 39 GLU HG2 H 1 2.6340 . . 2 . . . . . . . . 6479 1 442 . 1 1 39 39 GLU HG3 H 1 2.4830 . . 2 . . . . . . . . 6479 1 443 . 1 1 39 39 GLU C C 13 176.3730 . . 1 . . . . . . . . 6479 1 444 . 1 1 40 40 ASN N N 15 120.0220 . . 1 . . . . . . . . 6479 1 445 . 1 1 40 40 ASN H H 1 7.5100 . . 1 . . . . . . . . 6479 1 446 . 1 1 40 40 ASN CA C 13 52.9830 . . 1 . . . . . . . . 6479 1 447 . 1 1 40 40 ASN HA H 1 4.9900 . . 1 . . . . . . . . 6479 1 448 . 1 1 40 40 ASN CB C 13 40.1900 . . 1 . . . . . . . . 6479 1 449 . 1 1 40 40 ASN HB2 H 1 2.6630 . . 2 . . . . . . . . 6479 1 450 . 1 1 40 40 ASN ND2 N 15 116.9600 . . 1 . . . . . . . . 6479 1 451 . 1 1 40 40 ASN HD21 H 1 7.5100 . . 2 . . . . . . . . 6479 1 452 . 1 1 40 40 ASN HD22 H 1 8.3970 . . 2 . . . . . . . . 6479 1 453 . 1 1 40 40 ASN C C 13 174.1260 . . 1 . . . . . . . . 6479 1 454 . 1 1 41 41 LYS N N 15 117.3160 . . 1 . . . . . . . . 6479 1 455 . 1 1 41 41 LYS H H 1 7.5930 . . 1 . . . . . . . . 6479 1 456 . 1 1 41 41 LYS CA C 13 59.4920 . . 1 . . . . . . . . 6479 1 457 . 1 1 41 41 LYS HA H 1 3.8730 . . 1 . . . . . . . . 6479 1 458 . 1 1 41 41 LYS CB C 13 32.3340 . . 1 . . . . . . . . 6479 1 459 . 1 1 41 41 LYS HB2 H 1 1.7260 . . 2 . . . . . . . . 6479 1 460 . 1 1 41 41 LYS CG C 13 24.5640 . . 1 . . . . . . . . 6479 1 461 . 1 1 41 41 LYS HG2 H 1 1.3500 . . 2 . . . . . . . . 6479 1 462 . 1 1 41 41 LYS HG3 H 1 1.4450 . . 2 . . . . . . . . 6479 1 463 . 1 1 41 41 LYS CD C 13 29.2910 . . 1 . . . . . . . . 6479 1 464 . 1 1 41 41 LYS HD2 H 1 1.6740 . . 2 . . . . . . . . 6479 1 465 . 1 1 41 41 LYS CE C 13 42.3840 . . 1 . . . . . . . . 6479 1 466 . 1 1 41 41 LYS HE2 H 1 2.9810 . . 2 . . . . . . . . 6479 1 467 . 1 1 41 41 LYS C C 13 176.8870 . . 1 . . . . . . . . 6479 1 468 . 1 1 42 42 ASN N N 15 115.2680 . . 1 . . . . . . . . 6479 1 469 . 1 1 42 42 ASN H H 1 8.2420 . . 1 . . . . . . . . 6479 1 470 . 1 1 42 42 ASN CA C 13 53.0210 . . 1 . . . . . . . . 6479 1 471 . 1 1 42 42 ASN HA H 1 4.7460 . . 1 . . . . . . . . 6479 1 472 . 1 1 42 42 ASN CB C 13 38.6570 . . 1 . . . . . . . . 6479 1 473 . 1 1 42 42 ASN HB2 H 1 2.6750 . . 2 . . . . . . . . 6479 1 474 . 1 1 42 42 ASN HB3 H 1 2.8840 . . 2 . . . . . . . . 6479 1 475 . 1 1 42 42 ASN ND2 N 15 113.1400 . . 1 . . . . . . . . 6479 1 476 . 1 1 42 42 ASN HD21 H 1 6.8410 . . 2 . . . . . . . . 6479 1 477 . 1 1 42 42 ASN HD22 H 1 7.5220 . . 2 . . . . . . . . 6479 1 478 . 1 1 42 42 ASN C C 13 175.0290 . . 1 . . . . . . . . 6479 1 479 . 1 1 43 43 ALA N N 15 122.9640 . . 1 . . . . . . . . 6479 1 480 . 1 1 43 43 ALA H H 1 7.4360 . . 1 . . . . . . . . 6479 1 481 . 1 1 43 43 ALA CA C 13 52.6090 . . 1 . . . . . . . . 6479 1 482 . 1 1 43 43 ALA HA H 1 4.0280 . . 1 . . . . . . . . 6479 1 483 . 1 1 43 43 ALA CB C 13 19.0920 . . 1 . . . . . . . . 6479 1 484 . 1 1 43 43 ALA HB1 H 1 0.6040 . . 1 . . . . . . . . 6479 1 485 . 1 1 43 43 ALA HB2 H 1 0.6040 . . 1 . . . . . . . . 6479 1 486 . 1 1 43 43 ALA HB3 H 1 0.6040 . . 1 . . . . . . . . 6479 1 487 . 1 1 43 43 ALA C C 13 178.5950 . . 1 . . . . . . . . 6479 1 488 . 1 1 44 44 ASN N N 15 116.8960 . . 1 . . . . . . . . 6479 1 489 . 1 1 44 44 ASN H H 1 8.7100 . . 1 . . . . . . . . 6479 1 490 . 1 1 44 44 ASN CA C 13 54.4430 . . 1 . . . . . . . . 6479 1 491 . 1 1 44 44 ASN HA H 1 4.5500 . . 1 . . . . . . . . 6479 1 492 . 1 1 44 44 ASN CB C 13 38.1420 . . 1 . . . . . . . . 6479 1 493 . 1 1 44 44 ASN HB2 H 1 3.0740 . . 2 . . . . . . . . 6479 1 494 . 1 1 44 44 ASN HB3 H 1 2.8700 . . 2 . . . . . . . . 6479 1 495 . 1 1 44 44 ASN ND2 N 15 111.4100 . . 1 . . . . . . . . 6479 1 496 . 1 1 44 44 ASN HD21 H 1 6.7790 . . 2 . . . . . . . . 6479 1 497 . 1 1 44 44 ASN HD22 H 1 7.5800 . . 2 . . . . . . . . 6479 1 498 . 1 1 44 44 ASN C C 13 175.7270 . . 1 . . . . . . . . 6479 1 499 . 1 1 45 45 TRP N N 15 111.2060 . . 1 . . . . . . . . 6479 1 500 . 1 1 45 45 TRP H H 1 6.7520 . . 1 . . . . . . . . 6479 1 501 . 1 1 45 45 TRP CA C 13 54.2050 . . 1 . . . . . . . . 6479 1 502 . 1 1 45 45 TRP HA H 1 4.6270 . . 1 . . . . . . . . 6479 1 503 . 1 1 45 45 TRP CB C 13 29.1980 . . 1 . . . . . . . . 6479 1 504 . 1 1 45 45 TRP HB2 H 1 3.9090 . . 2 . . . . . . . . 6479 1 505 . 1 1 45 45 TRP HB3 H 1 2.8280 . . 2 . . . . . . . . 6479 1 506 . 1 1 45 45 TRP CD1 C 13 129.1590 . . 1 . . . . . . . . 6479 1 507 . 1 1 45 45 TRP HD1 H 1 7.3730 . . 1 . . . . . . . . 6479 1 508 . 1 1 45 45 TRP HE3 H 1 7.4340 . . 1 . . . . . . . . 6479 1 509 . 1 1 45 45 TRP CE3 C 13 121.7650 . . 1 . . . . . . . . 6479 1 510 . 1 1 45 45 TRP NE1 N 15 132.9500 . . 1 . . . . . . . . 6479 1 511 . 1 1 45 45 TRP HE1 H 1 10.6760 . . 1 . . . . . . . . 6479 1 512 . 1 1 45 45 TRP CZ2 C 13 113.7400 . . 1 . . . . . . . . 6479 1 513 . 1 1 45 45 TRP HZ2 H 1 7.1730 . . 1 . . . . . . . . 6479 1 514 . 1 1 45 45 TRP CZ3 C 13 121.7340 . . 1 . . . . . . . . 6479 1 515 . 1 1 45 45 TRP HZ3 H 1 6.5880 . . 1 . . . . . . . . 6479 1 516 . 1 1 45 45 TRP CH2 C 13 123.7040 . . 1 . . . . . . . . 6479 1 517 . 1 1 45 45 TRP HH2 H 1 6.7640 . . 1 . . . . . . . . 6479 1 518 . 1 1 45 45 TRP C C 13 173.7160 . . 1 . . . . . . . . 6479 1 519 . 1 1 46 46 LEU N N 15 122.9310 . . 1 . . . . . . . . 6479 1 520 . 1 1 46 46 LEU H H 1 7.1400 . . 1 . . . . . . . . 6479 1 521 . 1 1 46 46 LEU CA C 13 54.2550 . . 1 . . . . . . . . 6479 1 522 . 1 1 46 46 LEU HA H 1 5.0660 . . 1 . . . . . . . . 6479 1 523 . 1 1 46 46 LEU CB C 13 45.2030 . . 1 . . . . . . . . 6479 1 524 . 1 1 46 46 LEU HB2 H 1 1.3490 . . 2 . . . . . . . . 6479 1 525 . 1 1 46 46 LEU HB3 H 1 0.9430 . . 2 . . . . . . . . 6479 1 526 . 1 1 46 46 LEU CG C 13 26.5100 . . 1 . . . . . . . . 6479 1 527 . 1 1 46 46 LEU HG H 1 0.4240 . . 1 . . . . . . . . 6479 1 528 . 1 1 46 46 LEU CD1 C 13 25.4900 . . 2 . . . . . . . . 6479 1 529 . 1 1 46 46 LEU HD11 H 1 0.6310 . . 2 . . . . . . . . 6479 1 530 . 1 1 46 46 LEU HD12 H 1 0.6310 . . 2 . . . . . . . . 6479 1 531 . 1 1 46 46 LEU HD13 H 1 0.6310 . . 2 . . . . . . . . 6479 1 532 . 1 1 46 46 LEU C C 13 174.8530 . . 1 . . . . . . . . 6479 1 533 . 1 1 47 47 ILE N N 15 121.5060 . . 1 . . . . . . . . 6479 1 534 . 1 1 47 47 ILE H H 1 8.7020 . . 1 . . . . . . . . 6479 1 535 . 1 1 47 47 ILE CA C 13 60.5400 . . 1 . . . . . . . . 6479 1 536 . 1 1 47 47 ILE HA H 1 4.2340 . . 1 . . . . . . . . 6479 1 537 . 1 1 47 47 ILE CB C 13 41.4620 . . 1 . . . . . . . . 6479 1 538 . 1 1 47 47 ILE HB H 1 1.5930 . . 1 . . . . . . . . 6479 1 539 . 1 1 47 47 ILE CG1 C 13 27.3440 . . 1 . . . . . . . . 6479 1 540 . 1 1 47 47 ILE HG12 H 1 1.2710 . . 2 . . . . . . . . 6479 1 541 . 1 1 47 47 ILE HG13 H 1 0.9270 . . 2 . . . . . . . . 6479 1 542 . 1 1 47 47 ILE CG2 C 13 17.1940 . . 1 . . . . . . . . 6479 1 543 . 1 1 47 47 ILE HG21 H 1 0.7850 . . 1 . . . . . . . . 6479 1 544 . 1 1 47 47 ILE HG22 H 1 0.7850 . . 1 . . . . . . . . 6479 1 545 . 1 1 47 47 ILE HG23 H 1 0.7850 . . 1 . . . . . . . . 6479 1 546 . 1 1 47 47 ILE CD1 C 13 14.6050 . . 1 . . . . . . . . 6479 1 547 . 1 1 47 47 ILE HD11 H 1 0.8210 . . 1 . . . . . . . . 6479 1 548 . 1 1 47 47 ILE HD12 H 1 0.8210 . . 1 . . . . . . . . 6479 1 549 . 1 1 47 47 ILE HD13 H 1 0.8210 . . 1 . . . . . . . . 6479 1 550 . 1 1 47 47 ILE C C 13 174.2970 . . 1 . . . . . . . . 6479 1 551 . 1 1 48 48 MET N N 15 126.1600 . . 1 . . . . . . . . 6479 1 552 . 1 1 48 48 MET H H 1 8.6410 . . 1 . . . . . . . . 6479 1 553 . 1 1 48 48 MET CA C 13 54.0820 . . 1 . . . . . . . . 6479 1 554 . 1 1 48 48 MET HA H 1 5.0900 . . 1 . . . . . . . . 6479 1 555 . 1 1 48 48 MET CB C 13 33.1820 . . 1 . . . . . . . . 6479 1 556 . 1 1 48 48 MET HB2 H 1 2.0430 . . 2 . . . . . . . . 6479 1 557 . 1 1 48 48 MET HB3 H 1 1.8120 . . 2 . . . . . . . . 6479 1 558 . 1 1 48 48 MET CG C 13 32.1200 . . 1 . . . . . . . . 6479 1 559 . 1 1 48 48 MET HG2 H 1 2.3790 . . 2 . . . . . . . . 6479 1 560 . 1 1 48 48 MET HG3 H 1 2.4320 . . 2 . . . . . . . . 6479 1 561 . 1 1 48 48 MET CE C 13 16.4190 . . 1 . . . . . . . . 6479 1 562 . 1 1 48 48 MET HE1 H 1 1.9040 . . 1 . . . . . . . . 6479 1 563 . 1 1 48 48 MET HE2 H 1 1.9040 . . 1 . . . . . . . . 6479 1 564 . 1 1 48 48 MET HE3 H 1 1.9040 . . 1 . . . . . . . . 6479 1 565 . 1 1 48 48 MET C C 13 175.3890 . . 1 . . . . . . . . 6479 1 566 . 1 1 49 49 ASN N N 15 123.6480 . . 1 . . . . . . . . 6479 1 567 . 1 1 49 49 ASN H H 1 8.4550 . . 1 . . . . . . . . 6479 1 568 . 1 1 49 49 ASN CA C 13 52.2600 . . 1 . . . . . . . . 6479 1 569 . 1 1 49 49 ASN HA H 1 4.8670 . . 1 . . . . . . . . 6479 1 570 . 1 1 49 49 ASN CB C 13 39.2620 . . 1 . . . . . . . . 6479 1 571 . 1 1 49 49 ASN HB2 H 1 2.7610 . . 2 . . . . . . . . 6479 1 572 . 1 1 49 49 ASN HB3 H 1 2.5480 . . 2 . . . . . . . . 6479 1 573 . 1 1 49 49 ASN ND2 N 15 112.1800 . . 1 . . . . . . . . 6479 1 574 . 1 1 49 49 ASN HD21 H 1 6.8050 . . 2 . . . . . . . . 6479 1 575 . 1 1 49 49 ASN HD22 H 1 7.4920 . . 2 . . . . . . . . 6479 1 576 . 1 1 49 49 ASN C C 13 175.9100 . . 1 . . . . . . . . 6479 1 577 . 1 1 50 50 GLY N N 15 115.7750 . . 1 . . . . . . . . 6479 1 578 . 1 1 50 50 GLY H H 1 8.9320 . . 1 . . . . . . . . 6479 1 579 . 1 1 50 50 GLY CA C 13 47.1340 . . 1 . . . . . . . . 6479 1 580 . 1 1 50 50 GLY HA2 H 1 3.6570 . . 2 . . . . . . . . 6479 1 581 . 1 1 50 50 GLY HA3 H 1 3.9620 . . 2 . . . . . . . . 6479 1 582 . 1 1 50 50 GLY C C 13 174.4030 . . 1 . . . . . . . . 6479 1 583 . 1 1 51 51 ASN N N 15 122.9840 . . 1 . . . . . . . . 6479 1 584 . 1 1 51 51 ASN H H 1 8.6860 . . 1 . . . . . . . . 6479 1 585 . 1 1 51 51 ASN CA C 13 53.4320 . . 1 . . . . . . . . 6479 1 586 . 1 1 51 51 ASN HA H 1 4.6590 . . 1 . . . . . . . . 6479 1 587 . 1 1 51 51 ASN CB C 13 38.6190 . . 1 . . . . . . . . 6479 1 588 . 1 1 51 51 ASN HB2 H 1 2.8610 . . 2 . . . . . . . . 6479 1 589 . 1 1 51 51 ASN ND2 N 15 112.8240 . . 1 . . . . . . . . 6479 1 590 . 1 1 51 51 ASN HD21 H 1 6.8480 . . 2 . . . . . . . . 6479 1 591 . 1 1 51 51 ASN HD22 H 1 7.5220 . . 2 . . . . . . . . 6479 1 592 . 1 1 51 51 ASN C C 13 174.8320 . . 1 . . . . . . . . 6479 1 593 . 1 1 52 52 ARG N N 15 120.8640 . . 1 . . . . . . . . 6479 1 594 . 1 1 52 52 ARG H H 1 7.8980 . . 1 . . . . . . . . 6479 1 595 . 1 1 52 52 ARG CA C 13 55.7150 . . 1 . . . . . . . . 6479 1 596 . 1 1 52 52 ARG HA H 1 4.5780 . . 1 . . . . . . . . 6479 1 597 . 1 1 52 52 ARG CB C 13 31.7940 . . 1 . . . . . . . . 6479 1 598 . 1 1 52 52 ARG HB2 H 1 1.9310 . . 2 . . . . . . . . 6479 1 599 . 1 1 52 52 ARG CG C 13 27.1490 . . 1 . . . . . . . . 6479 1 600 . 1 1 52 52 ARG HG2 H 1 1.6200 . . 2 . . . . . . . . 6479 1 601 . 1 1 52 52 ARG HG3 H 1 1.7190 . . 2 . . . . . . . . 6479 1 602 . 1 1 52 52 ARG CD C 13 43.8410 . . 1 . . . . . . . . 6479 1 603 . 1 1 52 52 ARG HD2 H 1 3.2340 . . 2 . . . . . . . . 6479 1 604 . 1 1 52 52 ARG C C 13 175.2530 . . 1 . . . . . . . . 6479 1 605 . 1 1 53 53 ILE N N 15 125.1620 . . 1 . . . . . . . . 6479 1 606 . 1 1 53 53 ILE H H 1 8.4270 . . 1 . . . . . . . . 6479 1 607 . 1 1 53 53 ILE CA C 13 61.6950 . . 1 . . . . . . . . 6479 1 608 . 1 1 53 53 ILE HA H 1 4.5060 . . 1 . . . . . . . . 6479 1 609 . 1 1 53 53 ILE CB C 13 39.9100 . . 1 . . . . . . . . 6479 1 610 . 1 1 53 53 ILE HB H 1 1.6470 . . 1 . . . . . . . . 6479 1 611 . 1 1 53 53 ILE CG1 C 13 28.1700 . . 1 . . . . . . . . 6479 1 612 . 1 1 53 53 ILE HG13 H 1 0.9510 . . 2 . . . . . . . . 6479 1 613 . 1 1 53 53 ILE HG12 H 1 1.6280 . . 2 . . . . . . . . 6479 1 614 . 1 1 53 53 ILE CG2 C 13 18.0520 . . 1 . . . . . . . . 6479 1 615 . 1 1 53 53 ILE HG21 H 1 0.7340 . . 1 . . . . . . . . 6479 1 616 . 1 1 53 53 ILE HG22 H 1 0.7340 . . 1 . . . . . . . . 6479 1 617 . 1 1 53 53 ILE HG23 H 1 0.7340 . . 1 . . . . . . . . 6479 1 618 . 1 1 53 53 ILE CD1 C 13 14.2080 . . 1 . . . . . . . . 6479 1 619 . 1 1 53 53 ILE HD11 H 1 0.8490 . . 1 . . . . . . . . 6479 1 620 . 1 1 53 53 ILE HD12 H 1 0.8490 . . 1 . . . . . . . . 6479 1 621 . 1 1 53 53 ILE HD13 H 1 0.8490 . . 1 . . . . . . . . 6479 1 622 . 1 1 53 53 ILE C C 13 175.6960 . . 1 . . . . . . . . 6479 1 623 . 1 1 54 54 GLN N N 15 124.9940 . . 1 . . . . . . . . 6479 1 624 . 1 1 54 54 GLN H H 1 8.8210 . . 1 . . . . . . . . 6479 1 625 . 1 1 54 54 GLN CA C 13 54.1060 . . 1 . . . . . . . . 6479 1 626 . 1 1 54 54 GLN HA H 1 4.8670 . . 1 . . . . . . . . 6479 1 627 . 1 1 54 54 GLN CB C 13 32.3340 . . 1 . . . . . . . . 6479 1 628 . 1 1 54 54 GLN HB2 H 1 1.8040 . . 2 . . . . . . . . 6479 1 629 . 1 1 54 54 GLN CG C 13 34.7320 . . 1 . . . . . . . . 6479 1 630 . 1 1 54 54 GLN HG2 H 1 2.1190 . . 2 . . . . . . . . 6479 1 631 . 1 1 54 54 GLN HG3 H 1 2.2300 . . 2 . . . . . . . . 6479 1 632 . 1 1 54 54 GLN NE2 N 15 110.8520 . . 1 . . . . . . . . 6479 1 633 . 1 1 54 54 GLN HE21 H 1 6.7620 . . 2 . . . . . . . . 6479 1 634 . 1 1 54 54 GLN HE22 H 1 7.1580 . . 2 . . . . . . . . 6479 1 635 . 1 1 54 54 GLN C C 13 174.0240 . . 1 . . . . . . . . 6479 1 636 . 1 1 55 55 ILE N N 15 120.9450 . . 1 . . . . . . . . 6479 1 637 . 1 1 55 55 ILE H H 1 9.3640 . . 1 . . . . . . . . 6479 1 638 . 1 1 55 55 ILE CA C 13 58.8120 . . 1 . . . . . . . . 6479 1 639 . 1 1 55 55 ILE HA H 1 4.7640 . . 1 . . . . . . . . 6479 1 640 . 1 1 55 55 ILE CB C 13 40.1400 . . 1 . . . . . . . . 6479 1 641 . 1 1 55 55 ILE HB H 1 1.6240 . . 1 . . . . . . . . 6479 1 642 . 1 1 55 55 ILE CG1 C 13 27.8140 . . 1 . . . . . . . . 6479 1 643 . 1 1 55 55 ILE HG12 H 1 1.1020 . . 2 . . . . . . . . 6479 1 644 . 1 1 55 55 ILE CG2 C 13 17.5150 . . 1 . . . . . . . . 6479 1 645 . 1 1 55 55 ILE HG21 H 1 0.5610 . . 1 . . . . . . . . 6479 1 646 . 1 1 55 55 ILE HG22 H 1 0.5610 . . 1 . . . . . . . . 6479 1 647 . 1 1 55 55 ILE HG23 H 1 0.5610 . . 1 . . . . . . . . 6479 1 648 . 1 1 55 55 ILE CD1 C 13 11.6180 . . 1 . . . . . . . . 6479 1 649 . 1 1 55 55 ILE HD11 H 1 0.5470 . . 1 . . . . . . . . 6479 1 650 . 1 1 55 55 ILE HD12 H 1 0.5470 . . 1 . . . . . . . . 6479 1 651 . 1 1 55 55 ILE HD13 H 1 0.5470 . . 1 . . . . . . . . 6479 1 652 . 1 1 55 55 ILE C C 13 176.7910 . . 1 . . . . . . . . 6479 1 653 . 1 1 56 56 LYS N N 15 128.2020 . . 1 . . . . . . . . 6479 1 654 . 1 1 56 56 LYS H H 1 8.9610 . . 1 . . . . . . . . 6479 1 655 . 1 1 56 56 LYS CA C 13 56.3500 . . 1 . . . . . . . . 6479 1 656 . 1 1 56 56 LYS HA H 1 4.3300 . . 1 . . . . . . . . 6479 1 657 . 1 1 56 56 LYS CB C 13 32.3340 . . 1 . . . . . . . . 6479 1 658 . 1 1 56 56 LYS HB2 H 1 1.6360 . . 2 . . . . . . . . 6479 1 659 . 1 1 56 56 LYS HB3 H 1 2.2350 . . 2 . . . . . . . . 6479 1 660 . 1 1 56 56 LYS CG C 13 25.3030 . . 1 . . . . . . . . 6479 1 661 . 1 1 56 56 LYS HG2 H 1 1.0840 . . 2 . . . . . . . . 6479 1 662 . 1 1 56 56 LYS HG3 H 1 0.7950 . . 2 . . . . . . . . 6479 1 663 . 1 1 56 56 LYS HD2 H 1 0.5390 . . 2 . . . . . . . . 6479 1 664 . 1 1 56 56 LYS C C 13 175.4100 . . 1 . . . . . . . . 6479 1 665 . 1 1 57 57 ARG N N 15 128.1930 . . 1 . . . . . . . . 6479 1 666 . 1 1 57 57 ARG H H 1 7.6780 . . 1 . . . . . . . . 6479 1 667 . 1 1 57 57 ARG CA C 13 61.7820 . . 1 . . . . . . . . 6479 1 668 . 1 1 57 57 ARG HA H 1 3.8570 . . 1 . . . . . . . . 6479 1 669 . 1 1 57 57 ARG CB C 13 31.7120 . . 1 . . . . . . . . 6479 1 670 . 1 1 57 57 ARG HB2 H 1 1.4230 . . 2 . . . . . . . . 6479 1 671 . 1 1 57 57 ARG CG C 13 26.7060 . . 1 . . . . . . . . 6479 1 672 . 1 1 57 57 ARG HG2 H 1 1.7230 . . 2 . . . . . . . . 6479 1 673 . 1 1 57 57 ARG CD C 13 42.3680 . . 1 . . . . . . . . 6479 1 674 . 1 1 57 57 ARG HD2 H 1 2.9730 . . 2 . . . . . . . . 6479 1 675 . 1 1 57 57 ARG C C 13 176.9120 . . 1 . . . . . . . . 6479 1 676 . 1 1 58 58 LYS N N 15 118.0000 . . 1 . . . . . . . . 6479 1 677 . 1 1 58 58 LYS H H 1 9.4520 . . 1 . . . . . . . . 6479 1 678 . 1 1 58 58 LYS CA C 13 60.3900 . . 1 . . . . . . . . 6479 1 679 . 1 1 58 58 LYS HA H 1 4.0620 . . 1 . . . . . . . . 6479 1 680 . 1 1 58 58 LYS CB C 13 31.5860 . . 1 . . . . . . . . 6479 1 681 . 1 1 58 58 LYS HB2 H 1 1.8590 . . 2 . . . . . . . . 6479 1 682 . 1 1 58 58 LYS CG C 13 25.3760 . . 1 . . . . . . . . 6479 1 683 . 1 1 58 58 LYS HG2 H 1 1.4560 . . 2 . . . . . . . . 6479 1 684 . 1 1 58 58 LYS HG3 H 1 1.5970 . . 2 . . . . . . . . 6479 1 685 . 1 1 58 58 LYS CD C 13 29.2170 . . 1 . . . . . . . . 6479 1 686 . 1 1 58 58 LYS HD2 H 1 1.8040 . . 2 . . . . . . . . 6479 1 687 . 1 1 58 58 LYS CE C 13 42.1380 . . 1 . . . . . . . . 6479 1 688 . 1 1 58 58 LYS HE2 H 1 3.0480 . . 2 . . . . . . . . 6479 1 689 . 1 1 58 58 LYS C C 13 179.4430 . . 1 . . . . . . . . 6479 1 690 . 1 1 59 59 GLN N N 15 117.5640 . . 1 . . . . . . . . 6479 1 691 . 1 1 59 59 GLN H H 1 7.9550 . . 1 . . . . . . . . 6479 1 692 . 1 1 59 59 GLN CA C 13 59.0990 . . 1 . . . . . . . . 6479 1 693 . 1 1 59 59 GLN HA H 1 4.0760 . . 1 . . . . . . . . 6479 1 694 . 1 1 59 59 GLN CB C 13 28.6770 . . 1 . . . . . . . . 6479 1 695 . 1 1 59 59 GLN HB2 H 1 2.1050 . . 2 . . . . . . . . 6479 1 696 . 1 1 59 59 GLN CG C 13 34.6090 . . 1 . . . . . . . . 6479 1 697 . 1 1 59 59 GLN HG2 H 1 2.6130 . . 2 . . . . . . . . 6479 1 698 . 1 1 59 59 GLN HG3 H 1 2.5090 . . 2 . . . . . . . . 6479 1 699 . 1 1 59 59 GLN NE2 N 15 112.3160 . . 1 . . . . . . . . 6479 1 700 . 1 1 59 59 GLN HE21 H 1 6.8860 . . 2 . . . . . . . . 6479 1 701 . 1 1 59 59 GLN HE22 H 1 7.4860 . . 2 . . . . . . . . 6479 1 702 . 1 1 59 59 GLN C C 13 178.6880 . . 1 . . . . . . . . 6479 1 703 . 1 1 60 60 PHE N N 15 121.5780 . . 1 . . . . . . . . 6479 1 704 . 1 1 60 60 PHE H H 1 8.5160 . . 1 . . . . . . . . 6479 1 705 . 1 1 60 60 PHE CA C 13 60.9140 . . 1 . . . . . . . . 6479 1 706 . 1 1 60 60 PHE HA H 1 3.7220 . . 1 . . . . . . . . 6479 1 707 . 1 1 60 60 PHE CB C 13 39.3670 . . 1 . . . . . . . . 6479 1 708 . 1 1 60 60 PHE HB2 H 1 2.6510 . . 2 . . . . . . . . 6479 1 709 . 1 1 60 60 PHE HB3 H 1 2.9070 . . 2 . . . . . . . . 6479 1 710 . 1 1 60 60 PHE CD1 C 13 131.1600 . . 3 . . . . . . . . 6479 1 711 . 1 1 60 60 PHE HD1 H 1 5.5830 . . 3 . . . . . . . . 6479 1 712 . 1 1 60 60 PHE CE1 C 13 129.3030 . . 3 . . . . . . . . 6479 1 713 . 1 1 60 60 PHE HE1 H 1 5.7900 . . 3 . . . . . . . . 6479 1 714 . 1 1 60 60 PHE CZ C 13 128.0280 . . 1 . . . . . . . . 6479 1 715 . 1 1 60 60 PHE HZ H 1 6.2650 . . 1 . . . . . . . . 6479 1 716 . 1 1 60 60 PHE C C 13 176.9230 . . 1 . . . . . . . . 6479 1 717 . 1 1 61 61 GLU N N 15 117.3210 . . 1 . . . . . . . . 6479 1 718 . 1 1 61 61 GLU H H 1 8.2780 . . 1 . . . . . . . . 6479 1 719 . 1 1 61 61 GLU CA C 13 59.3880 . . 1 . . . . . . . . 6479 1 720 . 1 1 61 61 GLU HA H 1 3.6780 . . 1 . . . . . . . . 6479 1 721 . 1 1 61 61 GLU CB C 13 29.0600 . . 1 . . . . . . . . 6479 1 722 . 1 1 61 61 GLU HB2 H 1 2.1930 . . 2 . . . . . . . . 6479 1 723 . 1 1 61 61 GLU HB3 H 1 2.4070 . . 2 . . . . . . . . 6479 1 724 . 1 1 61 61 GLU CG C 13 36.0750 . . 1 . . . . . . . . 6479 1 725 . 1 1 61 61 GLU HG2 H 1 2.8100 . . 2 . . . . . . . . 6479 1 726 . 1 1 61 61 GLU C C 13 177.8110 . . 1 . . . . . . . . 6479 1 727 . 1 1 62 62 LYS N N 15 114.3970 . . 1 . . . . . . . . 6479 1 728 . 1 1 62 62 LYS H H 1 7.0210 . . 1 . . . . . . . . 6479 1 729 . 1 1 62 62 LYS CA C 13 58.5340 . . 1 . . . . . . . . 6479 1 730 . 1 1 62 62 LYS HA H 1 4.1230 . . 1 . . . . . . . . 6479 1 731 . 1 1 62 62 LYS CB C 13 32.6890 . . 1 . . . . . . . . 6479 1 732 . 1 1 62 62 LYS HB2 H 1 1.9230 . . 2 . . . . . . . . 6479 1 733 . 1 1 62 62 LYS CG C 13 25.0900 . . 1 . . . . . . . . 6479 1 734 . 1 1 62 62 LYS HG2 H 1 1.4820 . . 2 . . . . . . . . 6479 1 735 . 1 1 62 62 LYS HG3 H 1 1.6030 . . 2 . . . . . . . . 6479 1 736 . 1 1 62 62 LYS CD C 13 29.0800 . . 1 . . . . . . . . 6479 1 737 . 1 1 62 62 LYS HD2 H 1 1.7160 . . 2 . . . . . . . . 6479 1 738 . 1 1 62 62 LYS CE C 13 42.1600 . . 1 . . . . . . . . 6479 1 739 . 1 1 62 62 LYS HE2 H 1 2.9990 . . 2 . . . . . . . . 6479 1 740 . 1 1 62 62 LYS C C 13 178.3000 . . 1 . . . . . . . . 6479 1 741 . 1 1 63 63 ILE N N 15 113.3760 . . 1 . . . . . . . . 6479 1 742 . 1 1 63 63 ILE H H 1 7.0910 . . 1 . . . . . . . . 6479 1 743 . 1 1 63 63 ILE HA H 1 4.3150 . . 1 . . . . . . . . 6479 1 744 . 1 1 63 63 ILE CA C 13 60.0600 . . 1 . . . . . . . . 6479 1 745 . 1 1 63 63 ILE HB H 1 1.6700 . . 1 . . . . . . . . 6479 1 746 . 1 1 63 63 ILE CB C 13 39.2300 . . 1 . . . . . . . . 6479 1 747 . 1 1 63 63 ILE CG1 C 13 26.8940 . . 1 . . . . . . . . 6479 1 748 . 1 1 63 63 ILE HG12 H 1 0.7640 . . 2 . . . . . . . . 6479 1 749 . 1 1 63 63 ILE HG13 H 1 0.8970 . . 2 . . . . . . . . 6479 1 750 . 1 1 63 63 ILE CG2 C 13 18.7810 . . 1 . . . . . . . . 6479 1 751 . 1 1 63 63 ILE HG21 H 1 0.5660 . . 1 . . . . . . . . 6479 1 752 . 1 1 63 63 ILE HG22 H 1 0.5660 . . 1 . . . . . . . . 6479 1 753 . 1 1 63 63 ILE HG23 H 1 0.5660 . . 1 . . . . . . . . 6479 1 754 . 1 1 63 63 ILE CD1 C 13 13.5000 . . 1 . . . . . . . . 6479 1 755 . 1 1 63 63 ILE HD11 H 1 0.1000 . . 1 . . . . . . . . 6479 1 756 . 1 1 63 63 ILE HD12 H 1 0.1000 . . 1 . . . . . . . . 6479 1 757 . 1 1 63 63 ILE HD13 H 1 0.1000 . . 1 . . . . . . . . 6479 1 758 . 1 1 64 64 ILE N N 15 122.2370 . . 1 . . . . . . . . 6479 1 759 . 1 1 64 64 ILE H H 1 7.0830 . . 1 . . . . . . . . 6479 1 760 . 1 1 64 64 ILE CA C 13 63.5500 . . 1 . . . . . . . . 6479 1 761 . 1 1 64 64 ILE HA H 1 3.2160 . . 1 . . . . . . . . 6479 1 762 . 1 1 64 64 ILE CB C 13 37.3600 . . 1 . . . . . . . . 6479 1 763 . 1 1 64 64 ILE HB H 1 1.2420 . . 1 . . . . . . . . 6479 1 764 . 1 1 64 64 ILE CG1 C 13 28.1980 . . 1 . . . . . . . . 6479 1 765 . 1 1 64 64 ILE HG12 H 1 0.9570 . . 2 . . . . . . . . 6479 1 766 . 1 1 64 64 ILE HG13 H 1 1.0240 . . 2 . . . . . . . . 6479 1 767 . 1 1 64 64 ILE CG2 C 13 16.7420 . . 1 . . . . . . . . 6479 1 768 . 1 1 64 64 ILE HG21 H 1 0.7410 . . 1 . . . . . . . . 6479 1 769 . 1 1 64 64 ILE HG22 H 1 0.7410 . . 1 . . . . . . . . 6479 1 770 . 1 1 64 64 ILE HG23 H 1 0.7410 . . 1 . . . . . . . . 6479 1 771 . 1 1 64 64 ILE CD1 C 13 13.9740 . . 1 . . . . . . . . 6479 1 772 . 1 1 64 64 ILE HD11 H 1 0.6041 . . 1 . . . . . . . . 6479 1 773 . 1 1 64 64 ILE HD12 H 1 0.6041 . . 1 . . . . . . . . 6479 1 774 . 1 1 64 64 ILE HD13 H 1 0.6041 . . 1 . . . . . . . . 6479 1 775 . 1 1 64 64 ILE C C 13 176.5390 . . 1 . . . . . . . . 6479 1 776 . 1 1 65 65 ASP N N 15 118.9530 . . 1 . . . . . . . . 6479 1 777 . 1 1 65 65 ASP H H 1 8.1890 . . 1 . . . . . . . . 6479 1 778 . 1 1 65 65 ASP CA C 13 56.6540 . . 1 . . . . . . . . 6479 1 779 . 1 1 65 65 ASP HA H 1 4.4330 . . 1 . . . . . . . . 6479 1 780 . 1 1 65 65 ASP CB C 13 39.4830 . . 1 . . . . . . . . 6479 1 781 . 1 1 65 65 ASP HB2 H 1 2.7200 . . 2 . . . . . . . . 6479 1 782 . 1 1 65 65 ASP C C 13 177.5370 . . 1 . . . . . . . . 6479 1 783 . 1 1 66 66 THR N N 15 110.7540 . . 1 . . . . . . . . 6479 1 784 . 1 1 66 66 THR H H 1 7.7040 . . 1 . . . . . . . . 6479 1 785 . 1 1 66 66 THR CA C 13 62.7200 . . 1 . . . . . . . . 6479 1 786 . 1 1 66 66 THR HA H 1 4.3240 . . 1 . . . . . . . . 6479 1 787 . 1 1 66 66 THR CB C 13 69.9810 . . 1 . . . . . . . . 6479 1 788 . 1 1 66 66 THR HB H 1 4.3240 . . 1 . . . . . . . . 6479 1 789 . 1 1 66 66 THR CG2 C 13 21.5360 . . 1 . . . . . . . . 6479 1 790 . 1 1 66 66 THR HG21 H 1 1.1720 . . 1 . . . . . . . . 6479 1 791 . 1 1 66 66 THR HG22 H 1 1.1720 . . 1 . . . . . . . . 6479 1 792 . 1 1 66 66 THR HG23 H 1 1.1720 . . 1 . . . . . . . . 6479 1 793 . 1 1 66 66 THR C C 13 175.3340 . . 1 . . . . . . . . 6479 1 794 . 1 1 67 67 LEU N N 15 121.9940 . . 1 . . . . . . . . 6479 1 795 . 1 1 67 67 LEU H H 1 7.3950 . . 1 . . . . . . . . 6479 1 796 . 1 1 67 67 LEU CA C 13 55.8260 . . 1 . . . . . . . . 6479 1 797 . 1 1 67 67 LEU HA H 1 4.1760 . . 1 . . . . . . . . 6479 1 798 . 1 1 67 67 LEU CB C 13 42.5090 . . 1 . . . . . . . . 6479 1 799 . 1 1 67 67 LEU HB2 H 1 1.5910 . . 2 . . . . . . . . 6479 1 800 . 1 1 67 67 LEU HB3 H 1 1.4220 . . 2 . . . . . . . . 6479 1 801 . 1 1 67 67 LEU CG C 13 26.1900 . . 1 . . . . . . . . 6479 1 802 . 1 1 67 67 LEU HG H 1 0.4940 . . 1 . . . . . . . . 6479 1 803 . 1 1 67 67 LEU CD1 C 13 25.8600 . . 2 . . . . . . . . 6479 1 804 . 1 1 67 67 LEU HD11 H 1 0.5190 . . 2 . . . . . . . . 6479 1 805 . 1 1 67 67 LEU HD12 H 1 0.5190 . . 2 . . . . . . . . 6479 1 806 . 1 1 67 67 LEU HD13 H 1 0.5190 . . 2 . . . . . . . . 6479 1 807 . 1 1 67 67 LEU CD2 C 13 22.7180 . . 2 . . . . . . . . 6479 1 808 . 1 1 67 67 LEU HD21 H 1 0.6500 . . 2 . . . . . . . . 6479 1 809 . 1 1 67 67 LEU HD22 H 1 0.6500 . . 2 . . . . . . . . 6479 1 810 . 1 1 67 67 LEU HD23 H 1 0.6500 . . 2 . . . . . . . . 6479 1 811 . 1 1 67 67 LEU C C 13 177.4390 . . 1 . . . . . . . . 6479 1 812 . 1 1 68 68 ASP N N 15 118.3960 . . 1 . . . . . . . . 6479 1 813 . 1 1 68 68 ASP H H 1 8.2260 . . 1 . . . . . . . . 6479 1 814 . 1 1 68 68 ASP CA C 13 54.4330 . . 1 . . . . . . . . 6479 1 815 . 1 1 68 68 ASP HA H 1 4.5830 . . 1 . . . . . . . . 6479 1 816 . 1 1 68 68 ASP CB C 13 39.6540 . . 1 . . . . . . . . 6479 1 817 . 1 1 68 68 ASP HB2 H 1 2.7350 . . 2 . . . . . . . . 6479 1 818 . 1 1 68 68 ASP C C 13 175.8200 . . 1 . . . . . . . . 6479 1 819 . 1 1 69 69 ALA N N 15 122.6160 . . 1 . . . . . . . . 6479 1 820 . 1 1 69 69 ALA H H 1 7.8050 . . 1 . . . . . . . . 6479 1 821 . 1 1 69 69 ALA CA C 13 53.0580 . . 1 . . . . . . . . 6479 1 822 . 1 1 69 69 ALA HA H 1 4.3830 . . 1 . . . . . . . . 6479 1 823 . 1 1 69 69 ALA CB C 13 19.8400 . . 1 . . . . . . . . 6479 1 824 . 1 1 69 69 ALA HB1 H 1 1.3600 . . 1 . . . . . . . . 6479 1 825 . 1 1 69 69 ALA HB2 H 1 1.3600 . . 1 . . . . . . . . 6479 1 826 . 1 1 69 69 ALA HB3 H 1 1.3600 . . 1 . . . . . . . . 6479 1 827 . 1 1 69 69 ALA C C 13 177.5120 . . 1 . . . . . . . . 6479 1 828 . 1 1 70 70 ILE N N 15 118.4650 . . 1 . . . . . . . . 6479 1 829 . 1 1 70 70 ILE H H 1 7.8870 . . 1 . . . . . . . . 6479 1 830 . 1 1 70 70 ILE CA C 13 61.2460 . . 1 . . . . . . . . 6479 1 831 . 1 1 70 70 ILE HA H 1 4.1900 . . 1 . . . . . . . . 6479 1 832 . 1 1 70 70 ILE CB C 13 39.1640 . . 1 . . . . . . . . 6479 1 833 . 1 1 70 70 ILE HB H 1 1.8560 . . 1 . . . . . . . . 6479 1 834 . 1 1 70 70 ILE CG1 C 13 27.3260 . . 1 . . . . . . . . 6479 1 835 . 1 1 70 70 ILE HG12 H 1 1.4850 . . 2 . . . . . . . . 6479 1 836 . 1 1 70 70 ILE HG13 H 1 1.1910 . . 2 . . . . . . . . 6479 1 837 . 1 1 70 70 ILE CG2 C 13 17.4200 . . 1 . . . . . . . . 6479 1 838 . 1 1 70 70 ILE HG21 H 1 0.9240 . . 1 . . . . . . . . 6479 1 839 . 1 1 70 70 ILE HG22 H 1 0.9240 . . 1 . . . . . . . . 6479 1 840 . 1 1 70 70 ILE HG23 H 1 0.9240 . . 1 . . . . . . . . 6479 1 841 . 1 1 70 70 ILE CD1 C 13 12.9690 . . 1 . . . . . . . . 6479 1 842 . 1 1 70 70 ILE HD11 H 1 0.8280 . . 1 . . . . . . . . 6479 1 843 . 1 1 70 70 ILE HD12 H 1 0.8280 . . 1 . . . . . . . . 6479 1 844 . 1 1 70 70 ILE HD13 H 1 0.8280 . . 1 . . . . . . . . 6479 1 845 . 1 1 70 70 ILE C C 13 175.6290 . . 1 . . . . . . . . 6479 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 6479 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _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 . 6479 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 13 13 GLU H . . . . 1 1 13 13 GLU HA . . . 11.2 . . 0.5 . . . . . . . . . . . 6479 1 2 3JHNHA . 1 1 14 14 ARG H . . . . 1 1 14 14 ARG HA . . . 6.9 . . 0.5 . . . . . . . . . . . 6479 1 3 3JHNHA . 1 1 17 17 LEU H . . . . 1 1 17 17 LEU HA . . . 9.6 . . 0.5 . . . . . . . . . . . 6479 1 4 3JHNHA . 1 1 18 18 THR H . . . . 1 1 18 18 THR HA . . . 6.9 . . 0.5 . . . . . . . . . . . 6479 1 5 3JHNHA . 1 1 20 20 GLU H . . . . 1 1 20 20 GLU HA . . . 5.2 . . 0.5 . . . . . . . . . . . 6479 1 6 3JHNHA . 1 1 21 21 GLU H . . . . 1 1 21 21 GLU HA . . . 4.7 . . 0.5 . . . . . . . . . . . 6479 1 7 3JHNHA . 1 1 22 22 ALA H . . . . 1 1 22 22 ALA HA . . . 4.8 . . 0.5 . . . . . . . . . . . 6479 1 8 3JHNHA . 1 1 23 23 SER H . . . . 1 1 23 23 SER HA . . . 3.7 . . 0.5 . . . . . . . . . . . 6479 1 9 3JHNHA . 1 1 24 24 LYS H . . . . 1 1 24 24 LYS HA . . . 5.3 . . 0.5 . . . . . . . . . . . 6479 1 10 3JHNHA . 1 1 25 25 TYR H . . . . 1 1 25 25 TYR HA . . . 4.7 . . 0.5 . . . . . . . . . . . 6479 1 11 3JHNHA . 1 1 26 26 PHE H . . . . 1 1 26 26 PHE HA . . . 8.0 . . 0.5 . . . . . . . . . . . 6479 1 12 3JHNHA . 1 1 30 30 GLU H . . . . 1 1 30 30 GLU HA . . . 2.9 . . 0.5 . . . . . . . . . . . 6479 1 13 3JHNHA . 1 1 31 31 ASN H . . . . 1 1 31 31 ASN HA . . . 4.6 . . 0.5 . . . . . . . . . . . 6479 1 14 3JHNHA . 1 1 32 32 LYS H . . . . 1 1 32 32 LYS HA . . . 5.7 . . 0.5 . . . . . . . . . . . 6479 1 15 3JHNHA . 1 1 36 36 LEU H . . . . 1 1 36 36 LEU HA . . . 4.7 . . 0.5 . . . . . . . . . . . 6479 1 16 3JHNHA . 1 1 39 39 GLU H . . . . 1 1 39 39 GLU HA . . . 7.4 . . 0.5 . . . . . . . . . . . 6479 1 17 3JHNHA . 1 1 40 40 ASN H . . . . 1 1 40 40 ASN HA . . . 9.9 . . 0.5 . . . . . . . . . . . 6479 1 18 3JHNHA . 1 1 41 41 LYS H . . . . 1 1 41 41 LYS HA . . . 2.0 . . 0.5 . . . . . . . . . . . 6479 1 19 3JHNHA . 1 1 42 42 ASN H . . . . 1 1 42 42 ASN HA . . . 9.2 . . 0.5 . . . . . . . . . . . 6479 1 20 3JHNHA . 1 1 43 43 ALA H . . . . 1 1 43 43 ALA HA . . . 3.6 . . 0.5 . . . . . . . . . . . 6479 1 21 3JHNHA . 1 1 44 44 ASN H . . . . 1 1 44 44 ASN HA . . . 5.3 . . 0.5 . . . . . . . . . . . 6479 1 22 3JHNHA . 1 1 45 45 TRP H . . . . 1 1 45 45 TRP HA . . . 8.7 . . 0.5 . . . . . . . . . . . 6479 1 23 3JHNHA . 1 1 46 46 LEU H . . . . 1 1 46 46 LEU HA . . . 9.1 . . 0.5 . . . . . . . . . . . 6479 1 24 3JHNHA . 1 1 47 47 ILE H . . . . 1 1 47 47 ILE HA . . . 8.7 . . 0.5 . . . . . . . . . . . 6479 1 25 3JHNHA . 1 1 51 51 ASN H . . . . 1 1 51 51 ASN HA . . . 8.9 . . 0.5 . . . . . . . . . . . 6479 1 26 3JHNHA . 1 1 53 53 ILE H . . . . 1 1 53 53 ILE HA . . . 7.3 . . 0.5 . . . . . . . . . . . 6479 1 27 3JHNHA . 1 1 54 54 GLN H . . . . 1 1 54 54 GLN HA . . . 10.1 . . 0.5 . . . . . . . . . . . 6479 1 28 3JHNHA . 1 1 55 55 ILE H . . . . 1 1 55 55 ILE HA . . . 8.7 . . 0.5 . . . . . . . . . . . 6479 1 29 3JHNHA . 1 1 56 56 LYS H . . . . 1 1 56 56 LYS HA . . . 7.0 . . 0.5 . . . . . . . . . . . 6479 1 30 3JHNHA . 1 1 62 62 LYS H . . . . 1 1 62 62 LYS HA . . . 6.5 . . 0.5 . . . . . . . . . . . 6479 1 31 3JHNHA . 1 1 66 66 THR H . . . . 1 1 66 66 THR HA . . . 7.7 . . 0.5 . . . . . . . . . . . 6479 1 32 3JHNHA . 1 1 67 67 LEU H . . . . 1 1 67 67 LEU HA . . . 6.7 . . 0.5 . . . . . . . . . . . 6479 1 stop_ save_