data_6826 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6826 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for N-terminal DNA recognition domain of the Bacillus subtilis of the transcription-state regulator Abh ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-14 _Entry.Accession_date 2005-09-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Benjamin Bobay . G. . 6826 2 Geoffery Muller . A. . 6826 3 Richele Thompson . J. . 6826 4 Ronald Venters . A. . 6826 5 Mark Strauch . A. . 6826 6 John Cavanagh . . . 6826 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . NCSU . 6826 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6826 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 6826 '15N chemical shifts' 50 6826 '1H chemical shifts' 353 6826 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 3 . . 2006-11-02 2005-09-14 update author 'update the citation and PDB link' 6826 2 . . 2006-07-24 2005-09-14 update author 'update the chemical shift table' 6826 1 . . 2006-06-28 2005-09-14 original author 'original release' 6826 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FY9 'BMRB Entry Tracking System' 6826 . 4281 'Sequence and structurally homologous proteins' 6826 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6826 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16702211 _Citation.Full_citation . _Citation.Title ; NMR structure of AbhN and comparison with AbrBN: First insights into the DNA-binding promiscuity and specificity of AbrB-like transition-state regulator proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _Citation.Journal_issue 30 _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 21399 _Citation.Page_last 21409 _Citation.Year 2006 _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 Benjamin Bobay . G. . 6826 1 2 Geoffery Mueller . A. . 6826 1 3 Richele Thompson . J. . 6826 1 4 Alexey Murzin . G. . 6826 1 5 Ronald Venters . A. . 6826 1 6 Mark Strauch . A. . 6826 1 7 John Cavanagh . . . 6826 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'N-terminal DNA binding domain' 6826 1 'transition state regulator' 6826 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 6826 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 6295763 _Citation.Full_citation . _Citation.Title ; Thermodynamics of stacking and of self-association of the dinucleoside monophosphate m2(6)A-U from proton NMR chemical shifts: differential concentration temperature profile method. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 129 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 343 _Citation.Page_last 357 _Citation.Year 1982 _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 'AJ, et. al.' Hartel . . . 6826 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID referencing 6826 2 stop_ save_ save_reference_2 _Citation.Sf_category citations _Citation.Sf_framecode reference_2 _Citation.Entry_ID 6826 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 3691520 _Citation.Full_citation . _Citation.Title ; An NMR study of polymorphous behaviour of the mismatched DNA octamer d(m5C-G-m5C-G-A-G-m5C-G) in solution. The B-duplex and hairpin forms. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 170 _Citation.Journal_issue 1-2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 225 _Citation.Page_last 239 _Citation.Year 1987 _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 'LP, et. al.' Orbons . . . 6826 3 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID referencing 6826 3 stop_ save_ save_reference_3 _Citation.Sf_category citations _Citation.Sf_framecode reference_3 _Citation.Entry_ID 6826 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16223496 _Citation.Full_citation . _Citation.Title ; Revised structure of the AbrB N-terminal domain unifies a diverse superfamily of putative DNA-binding proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 579 _Citation.Journal_issue 25 _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 5669 _Citation.Page_last 5674 _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 Benjamin Bobay . G. . 6826 4 2 Antonina Andreeva . . . 6826 4 3 Geoffrey Mueller . A. . 6826 4 4 John Cavanagh . . . 6826 4 5 Alexey Murzin . G. . 6826 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6826 _Assembly.ID 1 _Assembly.Name 'AbhN dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites yes _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 6150 _Assembly.Enzyme_commission_number . _Assembly.Details 'N-terminal DNA binding domain of Abh from Bacillus subtilis' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6826 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 'AbhN subunit 1' 1 $Antibiotic_resistance_protein_H . . yes native no no 1 'DNA binding domain' . 6826 1 2 'AbhN subunit 2' 1 $Antibiotic_resistance_protein_H . . yes native no no 1 'DNA binding domain' . 6826 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2FY9 . . NMR 2.0 'Solution structure of entry' 'Abh N-terminal DNA binding domain' 6826 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA binding' 6826 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID dimer 6826 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Antibiotic_resistance_protein_H _Entity.Sf_category entity _Entity.Sf_framecode Antibiotic_resistance_protein_H _Entity.Entry_ID 6826 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AbhN _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 ; MKSIGVVRKVDELGRIVMPI ELRRALDIAIKDSIEFFVDG DKIILKKYKPHGVC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2FY9 . "Solution Structure Of The N-Terminal Dna Recognition Domain Of The Bacillus Subtilis Transcription-State Regulator Abh" . . . . . 100.00 54 100.00 100.00 3.74e-28 . . . . 6826 1 2 no PDB 2RO3 . "Rdc-Refined Solution Structure Of The N-Terminal Dna Recognition Domain Of The Bacillus Subtilis Transition-State Regulator Abh" . . . . . 100.00 54 100.00 100.00 3.74e-28 . . . . 6826 1 3 no DBJ BAA07044 . "unnamed protein product [Bacillus subtilis]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 4 no DBJ BAA07048 . "orf1 [Bacillus subtilis]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 5 no DBJ BAM52093 . "transcriptional regulator [Synechocystis sp. PCC 6803]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 6 no DBJ BAM57670 . "transcriptional regulator [Bacillus subtilis BEST7003]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 7 no DBJ BAO93361 . "hypothetical protein BSNT_07946 [Bacillus subtilis subsp. natto BEST195]" . . . . . 100.00 104 100.00 100.00 1.12e-28 . . . . 6826 1 8 no EMBL CAB13321 . "transcriptional regulator [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 9 no EMBL CCU58013 . "Putative transition state regulator Abh [Bacillus subtilis E1]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 10 no EMBL CEI56628 . "transition state regulator Abh [Bacillus subtilis]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 11 no EMBL CEJ77034 . "transition state regulator Abh [Bacillus sp.]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 12 no GB AAC24923 . "putative transition state regulator Abh [Bacillus subtilis]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 13 no GB ADM37537 . "transcriptional regulator [Bacillus subtilis subsp. spizizenii str. W23]" . . . . . 100.00 92 100.00 100.00 9.20e-29 . . . . 6826 1 14 no GB ADP31955 . "transcriptional regulator [Bacillus atrophaeus 1942]" . . . . . 100.00 92 98.15 100.00 1.31e-28 . . . . 6826 1 15 no GB ADV96466 . "transcriptional regulator [Bacillus subtilis BSn5]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 16 no GB AEP86424 . "putative transisition state regulator Abh [Bacillus subtilis subsp. spizizenii TU-B-10]" . . . . . 100.00 104 98.15 100.00 3.72e-28 . . . . 6826 1 17 no REF NP_389331 . "transition state regulator Abh [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 18 no REF WP_003222317 . "transition state regulator Abh [Bacillus subtilis]" . . . . . 100.00 92 100.00 100.00 9.20e-29 . . . . 6826 1 19 no REF WP_003232335 . "transition state regulator Abh [Bacillus subtilis]" . . . . . 100.00 104 100.00 100.00 1.12e-28 . . . . 6826 1 20 no REF WP_003238863 . "MULTISPECIES: transition state regulator Abh [Bacillus]" . . . . . 100.00 92 100.00 100.00 9.10e-29 . . . . 6826 1 21 no REF WP_003244728 . "MULTISPECIES: transition state regulator Abh [Bacillales]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 22 no SP P39758 . "RecName: Full=Putative transition state regulator Abh [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 92 100.00 100.00 7.82e-29 . . . . 6826 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA binding protein' 6826 1 'expression inhibitor' 6826 1 'gene regulator' 6826 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Antibiotic resistance protein H' . 6826 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'DNA-binding domain' 6826 1 'Transition state regulator' 6826 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6826 1 2 . LYS . 6826 1 3 . SER . 6826 1 4 . ILE . 6826 1 5 . GLY . 6826 1 6 . VAL . 6826 1 7 . VAL . 6826 1 8 . ARG . 6826 1 9 . LYS . 6826 1 10 . VAL . 6826 1 11 . ASP . 6826 1 12 . GLU . 6826 1 13 . LEU . 6826 1 14 . GLY . 6826 1 15 . ARG . 6826 1 16 . ILE . 6826 1 17 . VAL . 6826 1 18 . MET . 6826 1 19 . PRO . 6826 1 20 . ILE . 6826 1 21 . GLU . 6826 1 22 . LEU . 6826 1 23 . ARG . 6826 1 24 . ARG . 6826 1 25 . ALA . 6826 1 26 . LEU . 6826 1 27 . ASP . 6826 1 28 . ILE . 6826 1 29 . ALA . 6826 1 30 . ILE . 6826 1 31 . LYS . 6826 1 32 . ASP . 6826 1 33 . SER . 6826 1 34 . ILE . 6826 1 35 . GLU . 6826 1 36 . PHE . 6826 1 37 . PHE . 6826 1 38 . VAL . 6826 1 39 . ASP . 6826 1 40 . GLY . 6826 1 41 . ASP . 6826 1 42 . LYS . 6826 1 43 . ILE . 6826 1 44 . ILE . 6826 1 45 . LEU . 6826 1 46 . LYS . 6826 1 47 . LYS . 6826 1 48 . TYR . 6826 1 49 . LYS . 6826 1 50 . PRO . 6826 1 51 . HIS . 6826 1 52 . GLY . 6826 1 53 . VAL . 6826 1 54 . CYS . 6826 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6826 1 . LYS 2 2 6826 1 . SER 3 3 6826 1 . ILE 4 4 6826 1 . GLY 5 5 6826 1 . VAL 6 6 6826 1 . VAL 7 7 6826 1 . ARG 8 8 6826 1 . LYS 9 9 6826 1 . VAL 10 10 6826 1 . ASP 11 11 6826 1 . GLU 12 12 6826 1 . LEU 13 13 6826 1 . GLY 14 14 6826 1 . ARG 15 15 6826 1 . ILE 16 16 6826 1 . VAL 17 17 6826 1 . MET 18 18 6826 1 . PRO 19 19 6826 1 . ILE 20 20 6826 1 . GLU 21 21 6826 1 . LEU 22 22 6826 1 . ARG 23 23 6826 1 . ARG 24 24 6826 1 . ALA 25 25 6826 1 . LEU 26 26 6826 1 . ASP 27 27 6826 1 . ILE 28 28 6826 1 . ALA 29 29 6826 1 . ILE 30 30 6826 1 . LYS 31 31 6826 1 . ASP 32 32 6826 1 . SER 33 33 6826 1 . ILE 34 34 6826 1 . GLU 35 35 6826 1 . PHE 36 36 6826 1 . PHE 37 37 6826 1 . VAL 38 38 6826 1 . ASP 39 39 6826 1 . GLY 40 40 6826 1 . ASP 41 41 6826 1 . LYS 42 42 6826 1 . ILE 43 43 6826 1 . ILE 44 44 6826 1 . LEU 45 45 6826 1 . LYS 46 46 6826 1 . LYS 47 47 6826 1 . TYR 48 48 6826 1 . LYS 49 49 6826 1 . PRO 50 50 6826 1 . HIS 51 51 6826 1 . GLY 52 52 6826 1 . VAL 53 53 6826 1 . CYS 54 54 6826 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 6826 _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 $Antibiotic_resistance_protein_H . 1423 organism yes . 'Bacillus subtilis' . . Eubacteria . Bacillus Subtilis . . . . . . . . . . . . . . . . . . . . . 6826 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 6826 _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 $Antibiotic_resistance_protein_H . 'recombinant technology' . 'E. coli' . . Escherichia coli BL21(DE)3 . . . . . . . . . . . . plasmid . . PET21-b . . . . . . 6826 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6826 _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 AbhN '[U-95% 13C; U-90% 15N]' . . 1 $Antibiotic_resistance_protein_H . protein 1.5 1 2 mM 0.2 . . . 6826 1 2 K-PO . . . . . . buffer 20 . . mM 0.1 . . . 6826 1 3 KCl . . . . . . salt 15 . . mM 0.1 . . . 6826 1 4 EDTA . . . . . . salt 1 . . mM 0.1 . . . 6826 1 5 DTT . . . . . . salt 1 . . mM 0.1 . . . 6826 1 6 NaN3 . . . . . . salt 0.02 . . % . . . . 6826 1 7 D2O . . . . . . solvent 5 . . % . . . . 6826 1 8 H2O . . . . . . solvent 95 . . % . . . . 6826 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6826 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20mM Phosphate, 15mM KCl, 1mM EDTA, 1mM DTT' 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 'ionic strength' 15 0.1 mM 6826 1 pH 5.5 0.1 pH 6826 1 temperature 305 0.2 K 6826 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6826 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6826 _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 1H15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 2 HNCO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 3 HN(CA)CO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 4 HNCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 5 HN(CO)CA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 6 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 7 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 8 HCCH-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 9 H(CCO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 10 C(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6826 1 stop_ save_ save_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCO _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HN(CA)CO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HN(CA)CO _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCA _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HN(CO)CA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HN(CO)CA _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCACB _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_CBCA(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCA(CO)NH _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HCCH-TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HCCH-TOCSY _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 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 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_H(CCO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode H(CCO)NH _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name H(CCO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_C(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode C(CO)NH _NMR_spec_expt.Entry_ID 6826 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6826 _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 C 13 TMS 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144954 . . . . . . . . . 6826 1 H 1 H20 protons . . . . ppm 4.74 internal direct 1.0 . . . . . . . . . 6826 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 internal indirect 0.1013291444 . . . . . . . . . 6826 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6826 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 1H15N_HSQC 1 $sample_1 isotropic 6826 1 2 HNCO 1 $sample_1 isotropic 6826 1 3 HN(CA)CO 1 $sample_1 isotropic 6826 1 4 HNCA 1 $sample_1 isotropic 6826 1 5 HN(CO)CA 1 $sample_1 isotropic 6826 1 6 HNCACB 1 $sample_1 isotropic 6826 1 7 CBCA(CO)NH 1 $sample_1 isotropic 6826 1 8 HCCH-TOCSY 1 $sample_1 isotropic 6826 1 9 H(CCO)NH 1 $sample_1 isotropic 6826 1 10 C(CO)NH 1 $sample_1 isotropic 6826 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 2 2 LYS HA H 1 5.117 0.001 . 1 . . . . 2 LYS HA . 6826 1 2 . 1 1 2 2 LYS HB2 H 1 2.320 0.001 . 2 . . . . 2 LYS HB1 . 6826 1 3 . 1 1 2 2 LYS HB3 H 1 2.245 0.001 . 2 . . . . 2 LYS HB2 . 6826 1 4 . 1 1 2 2 LYS HG2 H 1 1.238 0.001 . 2 . . . . 2 LYS HG1 . 6826 1 5 . 1 1 2 2 LYS HG3 H 1 1.169 0.001 . 2 . . . . 2 LYS HG2 . 6826 1 6 . 1 1 2 2 LYS HD2 H 1 1.921 0.001 . 2 . . . . 2 LYS HD1 . 6826 1 7 . 1 1 2 2 LYS HE2 H 1 3.436 0.001 . 2 . . . . 2 LYS HE1 . 6826 1 8 . 1 1 2 2 LYS C C 13 177.443 0.2 . 1 . . . . 2 LYS C . 6826 1 9 . 1 1 2 2 LYS CA C 13 55.257 0.2 . 1 . . . . 2 LYS CA . 6826 1 10 . 1 1 2 2 LYS CB C 13 34.390 0.2 . 1 . . . . 2 LYS CB . 6826 1 11 . 1 1 2 2 LYS CG C 13 24.535 0.2 . 1 . . . . 2 LYS CG . 6826 1 12 . 1 1 2 2 LYS CD C 13 29.268 0.2 . 1 . . . . 2 LYS CD . 6826 1 13 . 1 1 2 2 LYS CE C 13 42.101 0.2 . 1 . . . . 2 LYS CE . 6826 1 14 . 1 1 3 3 SER H H 1 9.219 0.001 . 1 . . . . 3 SER HN . 6826 1 15 . 1 1 3 3 SER HA H 1 4.816 0.001 . 1 . . . . 3 SER HA . 6826 1 16 . 1 1 3 3 SER HB2 H 1 4.198 0.001 . 2 . . . . 3 SER HB1 . 6826 1 17 . 1 1 3 3 SER HB3 H 1 4.288 0.001 . 2 . . . . 3 SER HB2 . 6826 1 18 . 1 1 3 3 SER C C 13 177.032 0.2 . 1 . . . . 3 SER C . 6826 1 19 . 1 1 3 3 SER CA C 13 58.201 0.2 . 1 . . . . 3 SER CA . 6826 1 20 . 1 1 3 3 SER CB C 13 63.504 0.2 . 1 . . . . 3 SER CB . 6826 1 21 . 1 1 3 3 SER N N 15 119.819 0.2 . 1 . . . . 3 SER N . 6826 1 22 . 1 1 4 4 ILE H H 1 8.563 0.001 . 1 . . . . 4 ILE HN . 6826 1 23 . 1 1 4 4 ILE HA H 1 4.913 0.001 . 1 . . . . 4 ILE HA . 6826 1 24 . 1 1 4 4 ILE HB H 1 2.458 0.001 . 1 . . . . 4 ILE HB . 6826 1 25 . 1 1 4 4 ILE HG12 H 1 1.353 0.001 . 1 . . . . 4 ILE HG11 . 6826 1 26 . 1 1 4 4 ILE HG13 H 1 1.598 0.001 . 1 . . . . 4 ILE HG12 . 6826 1 27 . 1 1 4 4 ILE HG21 H 1 1.196 0.001 . 1 . . . . 4 ILE HG2 . 6826 1 28 . 1 1 4 4 ILE HG22 H 1 1.196 0.001 . 1 . . . . 4 ILE HG2 . 6826 1 29 . 1 1 4 4 ILE HG23 H 1 1.196 0.001 . 1 . . . . 4 ILE HG2 . 6826 1 30 . 1 1 4 4 ILE HD11 H 1 1.275 0.001 . 1 . . . . 4 ILE HD1 . 6826 1 31 . 1 1 4 4 ILE HD12 H 1 1.275 0.001 . 1 . . . . 4 ILE HD1 . 6826 1 32 . 1 1 4 4 ILE HD13 H 1 1.275 0.001 . 1 . . . . 4 ILE HD1 . 6826 1 33 . 1 1 4 4 ILE C C 13 181.054 0.2 . 1 . . . . 4 ILE C . 6826 1 34 . 1 1 4 4 ILE CA C 13 60.854 0.2 . 1 . . . . 4 ILE CA . 6826 1 35 . 1 1 4 4 ILE CB C 13 38.741 0.2 . 1 . . . . 4 ILE CB . 6826 1 36 . 1 1 4 4 ILE CG1 C 13 18.093 0.2 . 2 . . . . 4 ILE CG1 . 6826 1 37 . 1 1 4 4 ILE CG2 C 13 27.165 0.2 . 1 . . . . 4 ILE CG2 . 6826 1 38 . 1 1 4 4 ILE CD1 C 13 12.313 0.2 . 1 . . . . 4 ILE CD1 . 6826 1 39 . 1 1 4 4 ILE N N 15 120.951 0.2 . 1 . . . . 4 ILE N . 6826 1 40 . 1 1 5 5 GLY H H 1 9.156 0.001 . 1 . . . . 5 GLY HN . 6826 1 41 . 1 1 5 5 GLY HA2 H 1 4.173 0.001 . 2 . . . . 5 GLY HA1 . 6826 1 42 . 1 1 5 5 GLY HA3 H 1 4.298 0.001 . 2 . . . . 5 GLY HA2 . 6826 1 43 . 1 1 5 5 GLY C C 13 175.557 0.2 . 1 . . . . 5 GLY C . 6826 1 44 . 1 1 5 5 GLY CA C 13 45.674 0.2 . 1 . . . . 5 GLY CA . 6826 1 45 . 1 1 5 5 GLY N N 15 113.180 0.2 . 1 . . . . 5 GLY N . 6826 1 46 . 1 1 6 6 VAL H H 1 8.204 0.001 . 1 . . . . 6 VAL HN . 6826 1 47 . 1 1 6 6 VAL HA H 1 4.639 0.001 . 1 . . . . 6 VAL HA . 6826 1 48 . 1 1 6 6 VAL HB H 1 2.184 0.001 . 1 . . . . 6 VAL HB . 6826 1 49 . 1 1 6 6 VAL HG11 H 1 1.133 0.001 . 2 . . . . 6 VAL HG1 . 6826 1 50 . 1 1 6 6 VAL HG12 H 1 1.133 0.001 . 2 . . . . 6 VAL HG1 . 6826 1 51 . 1 1 6 6 VAL HG13 H 1 1.133 0.001 . 2 . . . . 6 VAL HG1 . 6826 1 52 . 1 1 6 6 VAL HG21 H 1 0.756 0.001 . 2 . . . . 6 VAL HG2 . 6826 1 53 . 1 1 6 6 VAL HG22 H 1 0.756 0.001 . 2 . . . . 6 VAL HG2 . 6826 1 54 . 1 1 6 6 VAL HG23 H 1 0.756 0.001 . 2 . . . . 6 VAL HG2 . 6826 1 55 . 1 1 6 6 VAL C C 13 175.627 0.2 . 1 . . . . 6 VAL C . 6826 1 56 . 1 1 6 6 VAL CA C 13 61.600 0.2 . 1 . . . . 6 VAL CA . 6826 1 57 . 1 1 6 6 VAL CB C 13 34.153 0.2 . 1 . . . . 6 VAL CB . 6826 1 58 . 1 1 6 6 VAL CG1 C 13 21.734 0.2 . 1 . . . . 6 VAL CG1 . 6826 1 59 . 1 1 6 6 VAL CG2 C 13 20.844 0.2 . 1 . . . . 6 VAL CG2 . 6826 1 60 . 1 1 6 6 VAL N N 15 120.061 0.2 . 1 . . . . 6 VAL N . 6826 1 61 . 1 1 7 7 VAL H H 1 8.680 0.001 . 1 . . . . 7 VAL HN . 6826 1 62 . 1 1 7 7 VAL HA H 1 5.536 0.001 . 1 . . . . 7 VAL HA . 6826 1 63 . 1 1 7 7 VAL HB H 1 2.041 0.001 . 1 . . . . 7 VAL HB . 6826 1 64 . 1 1 7 7 VAL HG11 H 1 0.816 0.001 . 2 . . . . 7 VAL HG1 . 6826 1 65 . 1 1 7 7 VAL HG12 H 1 0.816 0.001 . 2 . . . . 7 VAL HG1 . 6826 1 66 . 1 1 7 7 VAL HG13 H 1 0.816 0.001 . 2 . . . . 7 VAL HG1 . 6826 1 67 . 1 1 7 7 VAL HG21 H 1 0.828 0.001 . 2 . . . . 7 VAL HG2 . 6826 1 68 . 1 1 7 7 VAL HG22 H 1 0.828 0.001 . 2 . . . . 7 VAL HG2 . 6826 1 69 . 1 1 7 7 VAL HG23 H 1 0.828 0.001 . 2 . . . . 7 VAL HG2 . 6826 1 70 . 1 1 7 7 VAL C C 13 179.012 0.2 . 1 . . . . 7 VAL C . 6826 1 71 . 1 1 7 7 VAL CA C 13 60.555 0.2 . 1 . . . . 7 VAL CA . 6826 1 72 . 1 1 7 7 VAL CB C 13 33.265 0.2 . 1 . . . . 7 VAL CB . 6826 1 73 . 1 1 7 7 VAL CG1 C 13 21.172 0.2 . 1 . . . . 7 VAL CG1 . 6826 1 74 . 1 1 7 7 VAL CG2 C 13 19.252 0.2 . 1 . . . . 7 VAL CG2 . 6826 1 75 . 1 1 7 7 VAL N N 15 127.116 0.2 . 1 . . . . 7 VAL N . 6826 1 76 . 1 1 8 8 ARG H H 1 9.504 0.001 . 1 . . . . 8 ARG HN . 6826 1 77 . 1 1 8 8 ARG HA H 1 5.278 0.001 . 1 . . . . 8 ARG HA . 6826 1 78 . 1 1 8 8 ARG HB2 H 1 2.578 0.001 . 2 . . . . 8 ARG HB1 . 6826 1 79 . 1 1 8 8 ARG HB3 H 1 2.179 0.001 . 2 . . . . 8 ARG HB2 . 6826 1 80 . 1 1 8 8 ARG HG2 H 1 2.288 0.001 . 2 . . . . 8 ARG HG1 . 6826 1 81 . 1 1 8 8 ARG HG3 H 1 1.825 0.001 . 2 . . . . 8 ARG HG2 . 6826 1 82 . 1 1 8 8 ARG HD2 H 1 3.657 0.001 . 2 . . . . 8 ARG HD1 . 6826 1 83 . 1 1 8 8 ARG HD3 H 1 3.998 0.001 . 2 . . . . 8 ARG HD2 . 6826 1 84 . 1 1 8 8 ARG C C 13 175.995 0.2 . 1 . . . . 8 ARG C . 6826 1 85 . 1 1 8 8 ARG CA C 13 52.959 0.2 . 1 . . . . 8 ARG CA . 6826 1 86 . 1 1 8 8 ARG CB C 13 35.068 0.2 . 1 . . . . 8 ARG CB . 6826 1 87 . 1 1 8 8 ARG CG C 13 27.021 0.2 . 1 . . . . 8 ARG CG . 6826 1 88 . 1 1 8 8 ARG CD C 13 42.906 0.2 . 1 . . . . 8 ARG CD . 6826 1 89 . 1 1 8 8 ARG N N 15 126.388 0.2 . 1 . . . . 8 ARG N . 6826 1 90 . 1 1 9 9 LYS H H 1 9.037 0.001 . 1 . . . . 9 LYS HN . 6826 1 91 . 1 1 9 9 LYS HA H 1 5.273 0.001 . 1 . . . . 9 LYS HA . 6826 1 92 . 1 1 9 9 LYS HB2 H 1 2.044 0.001 . 2 . . . . 9 LYS HB1 . 6826 1 93 . 1 1 9 9 LYS HB3 H 1 2.389 0.001 . 2 . . . . 9 LYS HB2 . 6826 1 94 . 1 1 9 9 LYS HD2 H 1 1.777 0.001 . 2 . . . . 9 LYS HD1 . 6826 1 95 . 1 1 9 9 LYS HD3 H 1 1.679 0.001 . 2 . . . . 9 LYS HD2 . 6826 1 96 . 1 1 9 9 LYS HE2 H 1 3.436 0.001 . 2 . . . . 9 LYS HE1 . 6826 1 97 . 1 1 9 9 LYS C C 13 178.306 0.2 . 1 . . . . 9 LYS C . 6826 1 98 . 1 1 9 9 LYS CA C 13 55.420 0.2 . 1 . . . . 9 LYS CA . 6826 1 99 . 1 1 9 9 LYS CB C 13 34.755 0.2 . 1 . . . . 9 LYS CB . 6826 1 100 . 1 1 9 9 LYS CD C 13 29.324 0.2 . 1 . . . . 9 LYS CD . 6826 1 101 . 1 1 9 9 LYS CE C 13 42.269 0.2 . 1 . . . . 9 LYS CE . 6826 1 102 . 1 1 9 9 LYS N N 15 120.836 0.2 . 1 . . . . 9 LYS N . 6826 1 103 . 1 1 10 10 VAL H H 1 8.769 0.001 . 1 . . . . 10 VAL HN . 6826 1 104 . 1 1 10 10 VAL HA H 1 4.520 0.001 . 1 . . . . 10 VAL HA . 6826 1 105 . 1 1 10 10 VAL HB H 1 2.435 0.001 . 1 . . . . 10 VAL HB . 6826 1 106 . 1 1 10 10 VAL HG11 H 1 1.351 0.001 . 2 . . . . 10 VAL HG1 . 6826 1 107 . 1 1 10 10 VAL HG12 H 1 1.351 0.001 . 2 . . . . 10 VAL HG1 . 6826 1 108 . 1 1 10 10 VAL HG13 H 1 1.351 0.001 . 2 . . . . 10 VAL HG1 . 6826 1 109 . 1 1 10 10 VAL HG21 H 1 1.187 0.001 . 2 . . . . 10 VAL HG2 . 6826 1 110 . 1 1 10 10 VAL HG22 H 1 1.187 0.001 . 2 . . . . 10 VAL HG2 . 6826 1 111 . 1 1 10 10 VAL HG23 H 1 1.187 0.001 . 2 . . . . 10 VAL HG2 . 6826 1 112 . 1 1 10 10 VAL C C 13 178.590 0.2 . 1 . . . . 10 VAL C . 6826 1 113 . 1 1 10 10 VAL CA C 13 62.379 0.2 . 1 . . . . 10 VAL CA . 6826 1 114 . 1 1 10 10 VAL CB C 13 32.294 0.2 . 1 . . . . 10 VAL CB . 6826 1 115 . 1 1 10 10 VAL CG1 C 13 21.677 0.2 . 1 . . . . 10 VAL CG1 . 6826 1 116 . 1 1 10 10 VAL CG2 C 13 28.485 0.2 . 1 . . . . 10 VAL CG2 . 6826 1 117 . 1 1 10 10 VAL N N 15 124.493 0.2 . 1 . . . . 10 VAL N . 6826 1 118 . 1 1 11 11 ASP H H 1 9.388 0.001 . 1 . . . . 11 ASP HN . 6826 1 119 . 1 1 11 11 ASP HA H 1 4.973 0.001 . 1 . . . . 11 ASP HA . 6826 1 120 . 1 1 11 11 ASP HB2 H 1 3.748 0.001 . 2 . . . . 11 ASP HB1 . 6826 1 121 . 1 1 11 11 ASP HB3 H 1 3.212 0.001 . 2 . . . . 11 ASP HB2 . 6826 1 122 . 1 1 11 11 ASP C C 13 178.757 0.2 . 1 . . . . 11 ASP C . 6826 1 123 . 1 1 11 11 ASP CA C 13 53.053 0.2 . 1 . . . . 11 ASP CA . 6826 1 124 . 1 1 11 11 ASP CB C 13 41.464 0.2 . 1 . . . . 11 ASP CB . 6826 1 125 . 1 1 11 11 ASP N N 15 129.762 0.2 . 1 . . . . 11 ASP N . 6826 1 126 . 1 1 12 12 GLU H H 1 9.540 0.001 . 1 . . . . 12 GLU HN . 6826 1 127 . 1 1 12 12 GLU HA H 1 4.492 0.001 . 1 . . . . 12 GLU HA . 6826 1 128 . 1 1 12 12 GLU HB2 H 1 2.501 0.001 . 2 . . . . 12 GLU HB1 . 6826 1 129 . 1 1 12 12 GLU HB3 H 1 2.441 0.001 . 2 . . . . 12 GLU HB2 . 6826 1 130 . 1 1 12 12 GLU HG2 H 1 2.468 0.001 . 2 . . . . 12 GLU HG1 . 6826 1 131 . 1 1 12 12 GLU HG3 H 1 2.761 0.001 . 2 . . . . 12 GLU HG2 . 6826 1 132 . 1 1 12 12 GLU C C 13 178.694 0.2 . 1 . . . . 12 GLU C . 6826 1 133 . 1 1 12 12 GLU CA C 13 59.177 0.2 . 1 . . . . 12 GLU CA . 6826 1 134 . 1 1 12 12 GLU CB C 13 28.649 0.2 . 1 . . . . 12 GLU CB . 6826 1 135 . 1 1 12 12 GLU CG C 13 36.383 0.2 . 1 . . . . 12 GLU CG . 6826 1 136 . 1 1 12 12 GLU N N 15 114.299 0.2 . 1 . . . . 12 GLU N . 6826 1 137 . 1 1 13 13 LEU H H 1 8.795 0.001 . 1 . . . . 13 LEU HN . 6826 1 138 . 1 1 13 13 LEU HA H 1 4.938 0.001 . 1 . . . . 13 LEU HA . 6826 1 139 . 1 1 13 13 LEU HB2 H 1 1.994 0.001 . 2 . . . . 13 LEU HB1 . 6826 1 140 . 1 1 13 13 LEU HG H 1 2.216 0.001 . 1 . . . . 13 LEU HG . 6826 1 141 . 1 1 13 13 LEU HD11 H 1 1.334 0.001 . 2 . . . . 13 LEU HD1 . 6826 1 142 . 1 1 13 13 LEU HD12 H 1 1.334 0.001 . 2 . . . . 13 LEU HD1 . 6826 1 143 . 1 1 13 13 LEU HD13 H 1 1.334 0.001 . 2 . . . . 13 LEU HD1 . 6826 1 144 . 1 1 13 13 LEU C C 13 178.730 0.2 . 1 . . . . 13 LEU C . 6826 1 145 . 1 1 13 13 LEU CA C 13 54.113 0.2 . 1 . . . . 13 LEU CA . 6826 1 146 . 1 1 13 13 LEU CB C 13 42.263 0.2 . 1 . . . . 13 LEU CB . 6826 1 147 . 1 1 13 13 LEU N N 15 121.685 0.2 . 1 . . . . 13 LEU N . 6826 1 148 . 1 1 14 14 GLY H H 1 8.866 0.001 . 1 . . . . 14 GLY HN . 6826 1 149 . 1 1 14 14 GLY HA2 H 1 4.493 0.001 . 2 . . . . 14 GLY HA1 . 6826 1 150 . 1 1 14 14 GLY HA3 H 1 3.639 0.001 . 2 . . . . 14 GLY HA2 . 6826 1 151 . 1 1 14 14 GLY C C 13 175.125 0.2 . 1 . . . . 14 GLY C . 6826 1 152 . 1 1 14 14 GLY CA C 13 45.681 0.2 . 1 . . . . 14 GLY CA . 6826 1 153 . 1 1 14 14 GLY N N 15 108.887 0.2 . 1 . . . . 14 GLY N . 6826 1 154 . 1 1 15 15 ARG H H 1 8.874 0.001 . 1 . . . . 15 ARG HN . 6826 1 155 . 1 1 15 15 ARG HA H 1 5.657 0.001 . 1 . . . . 15 ARG HA . 6826 1 156 . 1 1 15 15 ARG HB2 H 1 2.593 0.001 . 2 . . . . 15 ARG HB1 . 6826 1 157 . 1 1 15 15 ARG HB3 H 1 2.225 0.001 . 2 . . . . 15 ARG HB2 . 6826 1 158 . 1 1 15 15 ARG HG2 H 1 1.999 0.001 . 2 . . . . 15 ARG HG1 . 6826 1 159 . 1 1 15 15 ARG HG3 H 1 1.812 0.001 . 2 . . . . 15 ARG HG2 . 6826 1 160 . 1 1 15 15 ARG HD2 H 1 3.660 0.001 . 2 . . . . 15 ARG HD1 . 6826 1 161 . 1 1 15 15 ARG HD3 H 1 3.088 0.001 . 2 . . . . 15 ARG HD2 . 6826 1 162 . 1 1 15 15 ARG C C 13 178.182 0.2 . 1 . . . . 15 ARG C . 6826 1 163 . 1 1 15 15 ARG CA C 13 54.471 0.2 . 1 . . . . 15 ARG CA . 6826 1 164 . 1 1 15 15 ARG CB C 13 31.955 0.2 . 1 . . . . 15 ARG CB . 6826 1 165 . 1 1 15 15 ARG CG C 13 26.919 0.2 . 1 . . . . 15 ARG CG . 6826 1 166 . 1 1 15 15 ARG CD C 13 43.114 0.2 . 1 . . . . 15 ARG CD . 6826 1 167 . 1 1 15 15 ARG N N 15 118.159 0.2 . 1 . . . . 15 ARG N . 6826 1 168 . 1 1 16 16 ILE H H 1 9.003 0.001 . 1 . . . . 16 ILE HN . 6826 1 169 . 1 1 16 16 ILE HA H 1 5.168 0.001 . 1 . . . . 16 ILE HA . 6826 1 170 . 1 1 16 16 ILE HB H 1 2.008 0.001 . 1 . . . . 16 ILE HB . 6826 1 171 . 1 1 16 16 ILE HG12 H 1 1.523 0.001 . 1 . . . . 16 ILE HG11 . 6826 1 172 . 1 1 16 16 ILE HG21 H 1 1.283 0.001 . 1 . . . . 16 ILE HG2 . 6826 1 173 . 1 1 16 16 ILE HG22 H 1 1.283 0.001 . 1 . . . . 16 ILE HG2 . 6826 1 174 . 1 1 16 16 ILE HG23 H 1 1.283 0.001 . 1 . . . . 16 ILE HG2 . 6826 1 175 . 1 1 16 16 ILE HD11 H 1 1.249 0.001 . 1 . . . . 16 ILE HD1 . 6826 1 176 . 1 1 16 16 ILE HD12 H 1 1.249 0.001 . 1 . . . . 16 ILE HD1 . 6826 1 177 . 1 1 16 16 ILE HD13 H 1 1.249 0.001 . 1 . . . . 16 ILE HD1 . 6826 1 178 . 1 1 16 16 ILE C C 13 175.847 0.2 . 1 . . . . 16 ILE C . 6826 1 179 . 1 1 16 16 ILE CA C 13 58.625 0.2 . 1 . . . . 16 ILE CA . 6826 1 180 . 1 1 16 16 ILE CB C 13 42.756 0.2 . 1 . . . . 16 ILE CB . 6826 1 181 . 1 1 16 16 ILE CG1 C 13 27.361 0.2 . 2 . . . . 16 ILE CG1 . 6826 1 182 . 1 1 16 16 ILE CG2 C 13 18.111 0.2 . 1 . . . . 16 ILE CG2 . 6826 1 183 . 1 1 16 16 ILE CD1 C 13 15.017 0.2 . 1 . . . . 16 ILE CD1 . 6826 1 184 . 1 1 16 16 ILE N N 15 116.412 0.2 . 1 . . . . 16 ILE N . 6826 1 185 . 1 1 17 17 VAL H H 1 8.652 0.001 . 1 . . . . 17 VAL HN . 6826 1 186 . 1 1 17 17 VAL HA H 1 4.315 0.001 . 1 . . . . 17 VAL HA . 6826 1 187 . 1 1 17 17 VAL HB H 1 2.311 0.001 . 1 . . . . 17 VAL HB . 6826 1 188 . 1 1 17 17 VAL HG11 H 1 1.367 0.001 . 2 . . . . 17 VAL HG1 . 6826 1 189 . 1 1 17 17 VAL HG12 H 1 1.367 0.001 . 2 . . . . 17 VAL HG1 . 6826 1 190 . 1 1 17 17 VAL HG13 H 1 1.367 0.001 . 2 . . . . 17 VAL HG1 . 6826 1 191 . 1 1 17 17 VAL HG21 H 1 1.236 0.001 . 2 . . . . 17 VAL HG2 . 6826 1 192 . 1 1 17 17 VAL HG22 H 1 1.236 0.001 . 2 . . . . 17 VAL HG2 . 6826 1 193 . 1 1 17 17 VAL HG23 H 1 1.236 0.001 . 2 . . . . 17 VAL HG2 . 6826 1 194 . 1 1 17 17 VAL C C 13 176.876 0.2 . 1 . . . . 17 VAL C . 6826 1 195 . 1 1 17 17 VAL CA C 13 61.814 0.2 . 1 . . . . 17 VAL CA . 6826 1 196 . 1 1 17 17 VAL CB C 13 32.571 0.2 . 1 . . . . 17 VAL CB . 6826 1 197 . 1 1 17 17 VAL CG1 C 13 21.156 0.2 . 1 . . . . 17 VAL CG1 . 6826 1 198 . 1 1 17 17 VAL CG2 C 13 28.221 0.2 . 1 . . . . 17 VAL CG2 . 6826 1 199 . 1 1 17 17 VAL N N 15 125.137 0.2 . 1 . . . . 17 VAL N . 6826 1 200 . 1 1 18 18 MET H H 1 8.847 0.001 . 1 . . . . 18 MET HN . 6826 1 201 . 1 1 18 18 MET HA H 1 4.864 0.001 . 1 . . . . 18 MET HA . 6826 1 202 . 1 1 18 18 MET HB2 H 1 2.130 0.001 . 2 . . . . 18 MET HB1 . 6826 1 203 . 1 1 18 18 MET HB3 H 1 2.835 0.001 . 2 . . . . 18 MET HB2 . 6826 1 204 . 1 1 18 18 MET HG2 H 1 2.589 0.001 . 2 . . . . 18 MET HG2 . 6826 1 205 . 1 1 18 18 MET HE1 H 1 2.155 0.001 . 1 . . . . 18 MET HE . 6826 1 206 . 1 1 18 18 MET HE2 H 1 2.155 0.001 . 1 . . . . 18 MET HE . 6826 1 207 . 1 1 18 18 MET HE3 H 1 2.155 0.001 . 1 . . . . 18 MET HE . 6826 1 208 . 1 1 18 18 MET C C 13 175.425 0.2 . 1 . . . . 18 MET C . 6826 1 209 . 1 1 18 18 MET CA C 13 53.150 0.2 . 1 . . . . 18 MET CA . 6826 1 210 . 1 1 18 18 MET CB C 13 32.253 0.2 . 1 . . . . 18 MET CB . 6826 1 211 . 1 1 18 18 MET CG C 13 32.795 0.2 . 1 . . . . 18 MET CG . 6826 1 212 . 1 1 18 18 MET CE C 13 17.435 0.2 . 1 . . . . 18 MET CE . 6826 1 213 . 1 1 18 18 MET N N 15 125.803 0.2 . 1 . . . . 18 MET N . 6826 1 214 . 1 1 19 19 PRO HA H 1 4.808 0.001 . 1 . . . . 19 PRO HA . 6826 1 215 . 1 1 19 19 PRO HB2 H 1 2.849 0.001 . 2 . . . . 19 PRO HB1 . 6826 1 216 . 1 1 19 19 PRO HB3 H 1 2.131 0.001 . 2 . . . . 19 PRO HB2 . 6826 1 217 . 1 1 19 19 PRO HG2 H 1 1.838 0.001 . 2 . . . . 19 PRO HG1 . 6826 1 218 . 1 1 19 19 PRO HG3 H 1 1.952 0.001 . 2 . . . . 19 PRO HG2 . 6826 1 219 . 1 1 19 19 PRO HD2 H 1 4.137 0.001 . 2 . . . . 19 PRO HD1 . 6826 1 220 . 1 1 19 19 PRO HD3 H 1 3.211 0.001 . 2 . . . . 19 PRO HD2 . 6826 1 221 . 1 1 19 19 PRO C C 13 179.820 0.2 . 1 . . . . 19 PRO C . 6826 1 222 . 1 1 19 19 PRO CA C 13 62.709 0.2 . 1 . . . . 19 PRO CA . 6826 1 223 . 1 1 19 19 PRO CB C 13 32.301 0.2 . 1 . . . . 19 PRO CB . 6826 1 224 . 1 1 19 19 PRO CG C 13 27.771 0.2 . 1 . . . . 19 PRO CG . 6826 1 225 . 1 1 19 19 PRO CD C 13 51.025 0.2 . 1 . . . . 19 PRO CD . 6826 1 226 . 1 1 20 20 ILE H H 1 9.432 0.001 . 1 . . . . 20 ILE HN . 6826 1 227 . 1 1 20 20 ILE HA H 1 4.240 0.001 . 1 . . . . 20 ILE HA . 6826 1 228 . 1 1 20 20 ILE HB H 1 2.256 0.001 . 1 . . . . 20 ILE HB . 6826 1 229 . 1 1 20 20 ILE HG12 H 1 1.763 0.001 . 1 . . . . 20 ILE HG11 . 6826 1 230 . 1 1 20 20 ILE HG13 H 1 1.604 0.001 . 1 . . . . 20 ILE HG12 . 6826 1 231 . 1 1 20 20 ILE HG21 H 1 1.337 0.001 . 1 . . . . 20 ILE HG2 . 6826 1 232 . 1 1 20 20 ILE HG22 H 1 1.337 0.001 . 1 . . . . 20 ILE HG2 . 6826 1 233 . 1 1 20 20 ILE HG23 H 1 1.337 0.001 . 1 . . . . 20 ILE HG2 . 6826 1 234 . 1 1 20 20 ILE HD11 H 1 1.305 0.001 . 1 . . . . 20 ILE HD1 . 6826 1 235 . 1 1 20 20 ILE HD12 H 1 1.305 0.001 . 1 . . . . 20 ILE HD1 . 6826 1 236 . 1 1 20 20 ILE HD13 H 1 1.305 0.001 . 1 . . . . 20 ILE HD1 . 6826 1 237 . 1 1 20 20 ILE C C 13 178.042 0.2 . 1 . . . . 20 ILE C . 6826 1 238 . 1 1 20 20 ILE CA C 13 63.745 0.2 . 1 . . . . 20 ILE CA . 6826 1 239 . 1 1 20 20 ILE CB C 13 38.236 0.2 . 1 . . . . 20 ILE CB . 6826 1 240 . 1 1 20 20 ILE CG1 C 13 29.451 0.2 . 2 . . . . 20 ILE CG1 . 6826 1 241 . 1 1 20 20 ILE CG2 C 13 17.310 0.2 . 1 . . . . 20 ILE CG2 . 6826 1 242 . 1 1 20 20 ILE CD1 C 13 13.693 0.2 . 1 . . . . 20 ILE CD1 . 6826 1 243 . 1 1 20 20 ILE N N 15 128.001 0.2 . 1 . . . . 20 ILE N . 6826 1 244 . 1 1 21 21 GLU H H 1 10.317 0.001 . 1 . . . . 21 GLU HN . 6826 1 245 . 1 1 21 21 GLU HA H 1 4.362 0.001 . 1 . . . . 21 GLU HA . 6826 1 246 . 1 1 21 21 GLU HB2 H 1 2.364 0.001 . 2 . . . . 21 GLU HB1 . 6826 1 247 . 1 1 21 21 GLU HB3 H 1 2.289 0.001 . 2 . . . . 21 GLU HB2 . 6826 1 248 . 1 1 21 21 GLU HG2 H 1 2.711 0.001 . 2 . . . . 21 GLU HG1 . 6826 1 249 . 1 1 21 21 GLU HG3 H 1 2.666 0.001 . 2 . . . . 21 GLU HG2 . 6826 1 250 . 1 1 21 21 GLU C C 13 181.107 0.2 . 1 . . . . 21 GLU C . 6826 1 251 . 1 1 21 21 GLU CA C 13 60.126 0.2 . 1 . . . . 21 GLU CA . 6826 1 252 . 1 1 21 21 GLU CB C 13 28.263 0.2 . 1 . . . . 21 GLU CB . 6826 1 253 . 1 1 21 21 GLU CG C 13 36.448 0.2 . 1 . . . . 21 GLU CG . 6826 1 254 . 1 1 21 21 GLU N N 15 121.424 0.2 . 1 . . . . 21 GLU N . 6826 1 255 . 1 1 22 22 LEU H H 1 7.500 0.001 . 1 . . . . 22 LEU HN . 6826 1 256 . 1 1 22 22 LEU HA H 1 4.582 0.001 . 1 . . . . 22 LEU HA . 6826 1 257 . 1 1 22 22 LEU HB2 H 1 1.928 0.001 . 2 . . . . 22 LEU HB1 . 6826 1 258 . 1 1 22 22 LEU HG H 1 2.217 0.001 . 1 . . . . 22 LEU HG . 6826 1 259 . 1 1 22 22 LEU HD11 H 1 1.167 0.001 . 2 . . . . 22 LEU HD1 . 6826 1 260 . 1 1 22 22 LEU HD12 H 1 1.167 0.001 . 2 . . . . 22 LEU HD1 . 6826 1 261 . 1 1 22 22 LEU HD13 H 1 1.167 0.001 . 2 . . . . 22 LEU HD1 . 6826 1 262 . 1 1 22 22 LEU HD21 H 1 1.395 0.001 . 2 . . . . 22 LEU HD2 . 6826 1 263 . 1 1 22 22 LEU HD22 H 1 1.395 0.001 . 2 . . . . 22 LEU HD2 . 6826 1 264 . 1 1 22 22 LEU HD23 H 1 1.395 0.001 . 2 . . . . 22 LEU HD2 . 6826 1 265 . 1 1 22 22 LEU C C 13 179.461 0.2 . 1 . . . . 22 LEU C . 6826 1 266 . 1 1 22 22 LEU CA C 13 57.296 0.2 . 1 . . . . 22 LEU CA . 6826 1 267 . 1 1 22 22 LEU CB C 13 41.441 0.2 . 1 . . . . 22 LEU CB . 6826 1 268 . 1 1 22 22 LEU CG C 13 29.848 0.2 . 1 . . . . 22 LEU CG . 6826 1 269 . 1 1 22 22 LEU N N 15 119.081 0.2 . 1 . . . . 22 LEU N . 6826 1 270 . 1 1 23 23 ARG H H 1 8.033 0.001 . 1 . . . . 23 ARG HN . 6826 1 271 . 1 1 23 23 ARG HA H 1 4.156 0.001 . 1 . . . . 23 ARG HA . 6826 1 272 . 1 1 23 23 ARG HB2 H 1 2.697 0.001 . 2 . . . . 23 ARG HB1 . 6826 1 273 . 1 1 23 23 ARG HB3 H 1 2.359 0.001 . 2 . . . . 23 ARG HB2 . 6826 1 274 . 1 1 23 23 ARG HG2 H 1 1.933 0.001 . 2 . . . . 23 ARG HG1 . 6826 1 275 . 1 1 23 23 ARG HG3 H 1 1.652 0.001 . 2 . . . . 23 ARG HG2 . 6826 1 276 . 1 1 23 23 ARG HD2 H 1 3.520 0.001 . 2 . . . . 23 ARG HD1 . 6826 1 277 . 1 1 23 23 ARG C C 13 180.741 0.2 . 1 . . . . 23 ARG C . 6826 1 278 . 1 1 23 23 ARG CA C 13 60.870 0.2 . 1 . . . . 23 ARG CA . 6826 1 279 . 1 1 23 23 ARG CB C 13 29.113 0.2 . 1 . . . . 23 ARG CB . 6826 1 280 . 1 1 23 23 ARG CG C 13 30.145 0.2 . 1 . . . . 23 ARG CG . 6826 1 281 . 1 1 23 23 ARG CD C 13 43.726 0.2 . 1 . . . . 23 ARG CD . 6826 1 282 . 1 1 23 23 ARG N N 15 117.564 0.2 . 1 . . . . 23 ARG N . 6826 1 283 . 1 1 24 24 ARG H H 1 9.014 0.001 . 1 . . . . 24 ARG HN . 6826 1 284 . 1 1 24 24 ARG HA H 1 4.544 0.001 . 1 . . . . 24 ARG HA . 6826 1 285 . 1 1 24 24 ARG HB2 H 1 2.734 0.001 . 2 . . . . 24 ARG HB1 . 6826 1 286 . 1 1 24 24 ARG HB3 H 1 2.891 0.001 . 2 . . . . 24 ARG HB2 . 6826 1 287 . 1 1 24 24 ARG HG2 H 1 2.146 0.001 . 2 . . . . 24 ARG HG1 . 6826 1 288 . 1 1 24 24 ARG HG3 H 1 2.030 0.001 . 2 . . . . 24 ARG HG2 . 6826 1 289 . 1 1 24 24 ARG HD2 H 1 3.554 0.001 . 2 . . . . 24 ARG HD1 . 6826 1 290 . 1 1 24 24 ARG C C 13 181.226 0.2 . 1 . . . . 24 ARG C . 6826 1 291 . 1 1 24 24 ARG CA C 13 58.721 0.2 . 1 . . . . 24 ARG CA . 6826 1 292 . 1 1 24 24 ARG CB C 13 30.717 0.2 . 1 . . . . 24 ARG CB . 6826 1 293 . 1 1 24 24 ARG CG C 13 27.763 0.2 . 1 . . . . 24 ARG CG . 6826 1 294 . 1 1 24 24 ARG CD C 13 43.387 0.2 . 1 . . . . 24 ARG CD . 6826 1 295 . 1 1 24 24 ARG N N 15 117.837 0.2 . 1 . . . . 24 ARG N . 6826 1 296 . 1 1 25 25 ALA H H 1 7.830 0.001 . 1 . . . . 25 ALA HN . 6826 1 297 . 1 1 25 25 ALA HA H 1 4.528 0.001 . 1 . . . . 25 ALA HA . 6826 1 298 . 1 1 25 25 ALA HB1 H 1 1.925 0.001 . 1 . . . . 25 ALA HB . 6826 1 299 . 1 1 25 25 ALA HB2 H 1 1.925 0.001 . 1 . . . . 25 ALA HB . 6826 1 300 . 1 1 25 25 ALA HB3 H 1 1.925 0.001 . 1 . . . . 25 ALA HB . 6826 1 301 . 1 1 25 25 ALA C C 13 180.233 0.2 . 1 . . . . 25 ALA C . 6826 1 302 . 1 1 25 25 ALA CA C 13 54.793 0.2 . 1 . . . . 25 ALA CA . 6826 1 303 . 1 1 25 25 ALA CB C 13 17.714 0.2 . 1 . . . . 25 ALA CB . 6826 1 304 . 1 1 25 25 ALA N N 15 121.729 0.2 . 1 . . . . 25 ALA N . 6826 1 305 . 1 1 26 26 LEU H H 1 7.712 0.001 . 1 . . . . 26 LEU HN . 6826 1 306 . 1 1 26 26 LEU HA H 1 4.797 0.001 . 1 . . . . 26 LEU HA . 6826 1 307 . 1 1 26 26 LEU HB2 H 1 1.196 0.001 . 2 . . . . 26 LEU HB1 . 6826 1 308 . 1 1 26 26 LEU HB3 H 1 2.081 0.001 . 2 . . . . 26 LEU HB2 . 6826 1 309 . 1 1 26 26 LEU HG H 1 2.777 0.001 . 1 . . . . 26 LEU HG . 6826 1 310 . 1 1 26 26 LEU HD11 H 1 0.150 0.001 . 2 . . . . 26 LEU HD1 . 6826 1 311 . 1 1 26 26 LEU HD12 H 1 0.150 0.001 . 2 . . . . 26 LEU HD1 . 6826 1 312 . 1 1 26 26 LEU HD13 H 1 0.150 0.001 . 2 . . . . 26 LEU HD1 . 6826 1 313 . 1 1 26 26 LEU C C 13 177.627 0.2 . 1 . . . . 26 LEU C . 6826 1 314 . 1 1 26 26 LEU CA C 13 54.501 0.2 . 1 . . . . 26 LEU CA . 6826 1 315 . 1 1 26 26 LEU CB C 13 43.084 0.2 . 1 . . . . 26 LEU CB . 6826 1 316 . 1 1 26 26 LEU N N 15 116.748 0.2 . 1 . . . . 26 LEU N . 6826 1 317 . 1 1 27 27 ASP H H 1 8.216 0.001 . 1 . . . . 27 ASP HN . 6826 1 318 . 1 1 27 27 ASP HA H 1 4.633 0.001 . 1 . . . . 27 ASP HA . 6826 1 319 . 1 1 27 27 ASP HB2 H 1 3.519 0.001 . 2 . . . . 27 ASP HB1 . 6826 1 320 . 1 1 27 27 ASP HB3 H 1 2.811 0.001 . 2 . . . . 27 ASP HB2 . 6826 1 321 . 1 1 27 27 ASP C C 13 176.231 0.2 . 1 . . . . 27 ASP C . 6826 1 322 . 1 1 27 27 ASP CA C 13 55.155 0.2 . 1 . . . . 27 ASP CA . 6826 1 323 . 1 1 27 27 ASP CB C 13 39.509 0.2 . 1 . . . . 27 ASP CB . 6826 1 324 . 1 1 27 27 ASP N N 15 120.142 0.2 . 1 . . . . 27 ASP N . 6826 1 325 . 1 1 28 28 ILE H H 1 8.871 0.001 . 1 . . . . 28 ILE HN . 6826 1 326 . 1 1 28 28 ILE HA H 1 4.690 0.001 . 1 . . . . 28 ILE HA . 6826 1 327 . 1 1 28 28 ILE HB H 1 1.958 0.001 . 1 . . . . 28 ILE HB . 6826 1 328 . 1 1 28 28 ILE HG12 H 1 1.257 0.001 . 1 . . . . 28 ILE HG11 . 6826 1 329 . 1 1 28 28 ILE HG21 H 1 1.187 0.001 . 1 . . . . 28 ILE HG2 . 6826 1 330 . 1 1 28 28 ILE HG22 H 1 1.187 0.001 . 1 . . . . 28 ILE HG2 . 6826 1 331 . 1 1 28 28 ILE HG23 H 1 1.187 0.001 . 1 . . . . 28 ILE HG2 . 6826 1 332 . 1 1 28 28 ILE HD11 H 1 1.071 0.001 . 1 . . . . 28 ILE HD1 . 6826 1 333 . 1 1 28 28 ILE HD12 H 1 1.071 0.001 . 1 . . . . 28 ILE HD1 . 6826 1 334 . 1 1 28 28 ILE HD13 H 1 1.071 0.001 . 1 . . . . 28 ILE HD1 . 6826 1 335 . 1 1 28 28 ILE C C 13 176.519 0.2 . 1 . . . . 28 ILE C . 6826 1 336 . 1 1 28 28 ILE CA C 13 60.461 0.2 . 1 . . . . 28 ILE CA . 6826 1 337 . 1 1 28 28 ILE CB C 13 39.166 0.2 . 1 . . . . 28 ILE CB . 6826 1 338 . 1 1 28 28 ILE CG2 C 13 18.389 0.2 . 1 . . . . 28 ILE CG2 . 6826 1 339 . 1 1 28 28 ILE CD1 C 13 13.786 0.2 . 1 . . . . 28 ILE CD1 . 6826 1 340 . 1 1 28 28 ILE N N 15 117.995 0.2 . 1 . . . . 28 ILE N . 6826 1 341 . 1 1 29 29 ALA H H 1 10.089 0.001 . 1 . . . . 29 ALA HN . 6826 1 342 . 1 1 29 29 ALA HA H 1 4.883 0.001 . 1 . . . . 29 ALA HA . 6826 1 343 . 1 1 29 29 ALA HB1 H 1 1.769 0.001 . 1 . . . . 29 ALA HB . 6826 1 344 . 1 1 29 29 ALA HB2 H 1 1.769 0.001 . 1 . . . . 29 ALA HB . 6826 1 345 . 1 1 29 29 ALA HB3 H 1 1.769 0.001 . 1 . . . . 29 ALA HB . 6826 1 346 . 1 1 29 29 ALA C C 13 179.363 0.2 . 1 . . . . 29 ALA C . 6826 1 347 . 1 1 29 29 ALA CA C 13 49.970 0.2 . 1 . . . . 29 ALA CA . 6826 1 348 . 1 1 29 29 ALA CB C 13 21.084 0.2 . 1 . . . . 29 ALA CB . 6826 1 349 . 1 1 29 29 ALA N N 15 111.534 0.2 . 1 . . . . 29 ALA N . 6826 1 350 . 1 1 30 30 ILE H H 1 8.333 0.001 . 1 . . . . 30 ILE HN . 6826 1 351 . 1 1 30 30 ILE HA H 1 3.968 0.001 . 1 . . . . 30 ILE HA . 6826 1 352 . 1 1 30 30 ILE HB H 1 2.205 0.001 . 1 . . . . 30 ILE HB . 6826 1 353 . 1 1 30 30 ILE HG12 H 1 1.435 0.001 . 1 . . . . 30 ILE HG11 . 6826 1 354 . 1 1 30 30 ILE HG21 H 1 1.366 0.001 . 1 . . . . 30 ILE HG2 . 6826 1 355 . 1 1 30 30 ILE HG22 H 1 1.366 0.001 . 1 . . . . 30 ILE HG2 . 6826 1 356 . 1 1 30 30 ILE HG23 H 1 1.366 0.001 . 1 . . . . 30 ILE HG2 . 6826 1 357 . 1 1 30 30 ILE HD11 H 1 1.205 0.001 . 1 . . . . 30 ILE HD1 . 6826 1 358 . 1 1 30 30 ILE HD12 H 1 1.205 0.001 . 1 . . . . 30 ILE HD1 . 6826 1 359 . 1 1 30 30 ILE HD13 H 1 1.205 0.001 . 1 . . . . 30 ILE HD1 . 6826 1 360 . 1 1 30 30 ILE C C 13 178.785 0.2 . 1 . . . . 30 ILE C . 6826 1 361 . 1 1 30 30 ILE CA C 13 63.610 0.2 . 1 . . . . 30 ILE CA . 6826 1 362 . 1 1 30 30 ILE CB C 13 37.373 0.2 . 1 . . . . 30 ILE CB . 6826 1 363 . 1 1 30 30 ILE CG1 C 13 28.309 0.2 . 2 . . . . 30 ILE CG1 . 6826 1 364 . 1 1 30 30 ILE CG2 C 13 18.456 0.2 . 1 . . . . 30 ILE CG2 . 6826 1 365 . 1 1 30 30 ILE CD1 C 13 13.636 0.2 . 1 . . . . 30 ILE CD1 . 6826 1 366 . 1 1 30 30 ILE N N 15 118.240 0.2 . 1 . . . . 30 ILE N . 6826 1 367 . 1 1 31 31 LYS H H 1 8.295 0.001 . 1 . . . . 31 LYS HN . 6826 1 368 . 1 1 31 31 LYS HA H 1 4.431 0.001 . 1 . . . . 31 LYS HA . 6826 1 369 . 1 1 31 31 LYS HB2 H 1 2.499 0.001 . 2 . . . . 31 LYS HB1 . 6826 1 370 . 1 1 31 31 LYS HB3 H 1 2.716 0.001 . 2 . . . . 31 LYS HB2 . 6826 1 371 . 1 1 31 31 LYS HG2 H 1 2.087 0.001 . 2 . . . . 31 LYS HG1 . 6826 1 372 . 1 1 31 31 LYS HG3 H 1 1.823 0.001 . 2 . . . . 31 LYS HG2 . 6826 1 373 . 1 1 31 31 LYS HE2 H 1 3.368 0.001 . 2 . . . . 31 LYS HE1 . 6826 1 374 . 1 1 31 31 LYS C C 13 177.618 0.2 . 1 . . . . 31 LYS C . 6826 1 375 . 1 1 31 31 LYS CA C 13 59.083 0.2 . 1 . . . . 31 LYS CA . 6826 1 376 . 1 1 31 31 LYS CB C 13 30.173 0.2 . 1 . . . . 31 LYS CB . 6826 1 377 . 1 1 31 31 LYS CG C 13 25.755 0.2 . 1 . . . . 31 LYS CG . 6826 1 378 . 1 1 31 31 LYS CD C 13 29.076 0.2 . 1 . . . . 31 LYS CD . 6826 1 379 . 1 1 31 31 LYS CE C 13 42.006 0.2 . 1 . . . . 31 LYS CE . 6826 1 380 . 1 1 31 31 LYS N N 15 118.262 0.2 . 1 . . . . 31 LYS N . 6826 1 381 . 1 1 32 32 ASP H H 1 8.334 0.001 . 1 . . . . 32 ASP HN . 6826 1 382 . 1 1 32 32 ASP HA H 1 5.312 0.001 . 1 . . . . 32 ASP HA . 6826 1 383 . 1 1 32 32 ASP HB2 H 1 3.610 0.001 . 2 . . . . 32 ASP HB1 . 6826 1 384 . 1 1 32 32 ASP HB3 H 1 3.142 0.001 . 2 . . . . 32 ASP HB2 . 6826 1 385 . 1 1 32 32 ASP C C 13 177.290 0.2 . 1 . . . . 32 ASP C . 6826 1 386 . 1 1 32 32 ASP CA C 13 55.416 0.2 . 1 . . . . 32 ASP CA . 6826 1 387 . 1 1 32 32 ASP CB C 13 41.746 0.2 . 1 . . . . 32 ASP CB . 6826 1 388 . 1 1 32 32 ASP N N 15 120.515 0.2 . 1 . . . . 32 ASP N . 6826 1 389 . 1 1 33 33 SER H H 1 9.194 0.001 . 1 . . . . 33 SER HN . 6826 1 390 . 1 1 33 33 SER HA H 1 5.538 0.001 . 1 . . . . 33 SER HA . 6826 1 391 . 1 1 33 33 SER HB2 H 1 4.306 0.001 . 2 . . . . 33 SER HB1 . 6826 1 392 . 1 1 33 33 SER HB3 H 1 4.008 0.001 . 2 . . . . 33 SER HB2 . 6826 1 393 . 1 1 33 33 SER C C 13 174.685 0.2 . 1 . . . . 33 SER C . 6826 1 394 . 1 1 33 33 SER CA C 13 58.441 0.2 . 1 . . . . 33 SER CA . 6826 1 395 . 1 1 33 33 SER CB C 13 65.734 0.2 . 1 . . . . 33 SER CB . 6826 1 396 . 1 1 33 33 SER N N 15 113.984 0.2 . 1 . . . . 33 SER N . 6826 1 397 . 1 1 34 34 ILE H H 1 9.677 0.001 . 1 . . . . 34 ILE HN . 6826 1 398 . 1 1 34 34 ILE HA H 1 4.913 0.001 . 1 . . . . 34 ILE HA . 6826 1 399 . 1 1 34 34 ILE HB H 1 2.086 0.001 . 1 . . . . 34 ILE HB . 6826 1 400 . 1 1 34 34 ILE HG12 H 1 1.537 0.001 . 1 . . . . 34 ILE HG11 . 6826 1 401 . 1 1 34 34 ILE HD11 H 1 0.921 0.001 . 1 . . . . 34 ILE HD1 . 6826 1 402 . 1 1 34 34 ILE HD12 H 1 0.921 0.001 . 1 . . . . 34 ILE HD1 . 6826 1 403 . 1 1 34 34 ILE HD13 H 1 0.921 0.001 . 1 . . . . 34 ILE HD1 . 6826 1 404 . 1 1 34 34 ILE C C 13 174.891 0.2 . 1 . . . . 34 ILE C . 6826 1 405 . 1 1 34 34 ILE CA C 13 58.172 0.2 . 1 . . . . 34 ILE CA . 6826 1 406 . 1 1 34 34 ILE CB C 13 40.694 0.2 . 1 . . . . 34 ILE CB . 6826 1 407 . 1 1 34 34 ILE CG2 C 13 19.056 0.2 . 1 . . . . 34 ILE CG2 . 6826 1 408 . 1 1 34 34 ILE CD1 C 13 12.515 0.2 . 1 . . . . 34 ILE CD1 . 6826 1 409 . 1 1 34 34 ILE N N 15 123.751 0.2 . 1 . . . . 34 ILE N . 6826 1 410 . 1 1 35 35 GLU H H 1 9.649 0.001 . 1 . . . . 35 GLU HN . 6826 1 411 . 1 1 35 35 GLU HA H 1 5.382 0.001 . 1 . . . . 35 GLU HA . 6826 1 412 . 1 1 35 35 GLU HB2 H 1 2.392 0.001 . 2 . . . . 35 GLU HB1 . 6826 1 413 . 1 1 35 35 GLU HB3 H 1 2.155 0.001 . 2 . . . . 35 GLU HB2 . 6826 1 414 . 1 1 35 35 GLU HG2 H 1 2.170 0.001 . 2 . . . . 35 GLU HG1 . 6826 1 415 . 1 1 35 35 GLU HG3 H 1 2.400 0.001 . 2 . . . . 35 GLU HG2 . 6826 1 416 . 1 1 35 35 GLU C C 13 175.778 0.2 . 1 . . . . 35 GLU C . 6826 1 417 . 1 1 35 35 GLU CA C 13 54.330 0.2 . 1 . . . . 35 GLU CA . 6826 1 418 . 1 1 35 35 GLU CB C 13 33.139 0.2 . 1 . . . . 35 GLU CB . 6826 1 419 . 1 1 35 35 GLU CG C 13 36.510 0.2 . 1 . . . . 35 GLU CG . 6826 1 420 . 1 1 35 35 GLU N N 15 126.362 0.2 . 1 . . . . 35 GLU N . 6826 1 421 . 1 1 36 36 PHE H H 1 8.648 0.001 . 1 . . . . 36 PHE HN . 6826 1 422 . 1 1 36 36 PHE HA H 1 4.879 0.001 . 1 . . . . 36 PHE HA . 6826 1 423 . 1 1 36 36 PHE HB2 H 1 3.112 0.001 . 2 . . . . 36 PHE HB1 . 6826 1 424 . 1 1 36 36 PHE HB3 H 1 2.742 0.001 . 2 . . . . 36 PHE HB2 . 6826 1 425 . 1 1 36 36 PHE C C 13 177.079 0.2 . 1 . . . . 36 PHE C . 6826 1 426 . 1 1 36 36 PHE CA C 13 56.893 0.2 . 1 . . . . 36 PHE CA . 6826 1 427 . 1 1 36 36 PHE CB C 13 42.835 0.2 . 1 . . . . 36 PHE CB . 6826 1 428 . 1 1 36 36 PHE N N 15 121.596 0.2 . 1 . . . . 36 PHE N . 6826 1 429 . 1 1 37 37 PHE H H 1 9.982 0.001 . 1 . . . . 37 PHE HN . 6826 1 430 . 1 1 37 37 PHE HA H 1 5.541 0.001 . 1 . . . . 37 PHE HA . 6826 1 431 . 1 1 37 37 PHE HB2 H 1 3.394 0.001 . 2 . . . . 37 PHE HB1 . 6826 1 432 . 1 1 37 37 PHE C C 13 176.315 0.2 . 1 . . . . 37 PHE C . 6826 1 433 . 1 1 37 37 PHE CA C 13 55.981 0.2 . 1 . . . . 37 PHE CA . 6826 1 434 . 1 1 37 37 PHE CB C 13 42.905 0.2 . 1 . . . . 37 PHE CB . 6826 1 435 . 1 1 37 37 PHE N N 15 119.742 0.2 . 1 . . . . 37 PHE N . 6826 1 436 . 1 1 38 38 VAL H H 1 9.317 0.001 . 1 . . . . 38 VAL HN . 6826 1 437 . 1 1 38 38 VAL HA H 1 5.317 0.001 . 1 . . . . 38 VAL HA . 6826 1 438 . 1 1 38 38 VAL HB H 1 2.377 0.001 . 1 . . . . 38 VAL HB . 6826 1 439 . 1 1 38 38 VAL HG11 H 1 1.098 0.001 . 2 . . . . 38 VAL HG1 . 6826 1 440 . 1 1 38 38 VAL HG12 H 1 1.098 0.001 . 2 . . . . 38 VAL HG1 . 6826 1 441 . 1 1 38 38 VAL HG13 H 1 1.098 0.001 . 2 . . . . 38 VAL HG1 . 6826 1 442 . 1 1 38 38 VAL HG21 H 1 1.378 0.001 . 2 . . . . 38 VAL HG2 . 6826 1 443 . 1 1 38 38 VAL HG22 H 1 1.378 0.001 . 2 . . . . 38 VAL HG2 . 6826 1 444 . 1 1 38 38 VAL HG23 H 1 1.378 0.001 . 2 . . . . 38 VAL HG2 . 6826 1 445 . 1 1 38 38 VAL C C 13 176.703 0.2 . 1 . . . . 38 VAL C . 6826 1 446 . 1 1 38 38 VAL CA C 13 61.022 0.2 . 1 . . . . 38 VAL CA . 6826 1 447 . 1 1 38 38 VAL CB C 13 34.762 0.2 . 1 . . . . 38 VAL CB . 6826 1 448 . 1 1 38 38 VAL CG1 C 13 21.517 0.2 . 1 . . . . 38 VAL CG1 . 6826 1 449 . 1 1 38 38 VAL CG2 C 13 28.497 0.2 . 1 . . . . 38 VAL CG2 . 6826 1 450 . 1 1 38 38 VAL N N 15 119.894 0.2 . 1 . . . . 38 VAL N . 6826 1 451 . 1 1 39 39 ASP H H 1 9.160 0.001 . 1 . . . . 39 ASP HN . 6826 1 452 . 1 1 39 39 ASP HA H 1 5.283 0.001 . 1 . . . . 39 ASP HA . 6826 1 453 . 1 1 39 39 ASP HB2 H 1 3.104 0.001 . 2 . . . . 39 ASP HB1 . 6826 1 454 . 1 1 39 39 ASP HB3 H 1 2.683 0.001 . 2 . . . . 39 ASP HB2 . 6826 1 455 . 1 1 39 39 ASP C C 13 177.653 0.2 . 1 . . . . 39 ASP C . 6826 1 456 . 1 1 39 39 ASP CA C 13 53.130 0.2 . 1 . . . . 39 ASP CA . 6826 1 457 . 1 1 39 39 ASP CB C 13 42.950 0.2 . 1 . . . . 39 ASP CB . 6826 1 458 . 1 1 39 39 ASP N N 15 127.451 0.2 . 1 . . . . 39 ASP N . 6826 1 459 . 1 1 40 40 GLY H H 1 9.318 0.001 . 1 . . . . 40 GLY HN . 6826 1 460 . 1 1 40 40 GLY HA2 H 1 3.993 0.001 . 2 . . . . 40 GLY HA1 . 6826 1 461 . 1 1 40 40 GLY HA3 H 1 4.459 0.001 . 2 . . . . 40 GLY HA2 . 6826 1 462 . 1 1 40 40 GLY C C 13 175.325 0.2 . 1 . . . . 40 GLY C . 6826 1 463 . 1 1 40 40 GLY CA C 13 47.720 0.2 . 1 . . . . 40 GLY CA . 6826 1 464 . 1 1 40 40 GLY N N 15 115.990 0.2 . 1 . . . . 40 GLY N . 6826 1 465 . 1 1 41 41 ASP H H 1 8.845 0.001 . 1 . . . . 41 ASP HN . 6826 1 466 . 1 1 41 41 ASP HA H 1 4.963 0.001 . 1 . . . . 41 ASP HA . 6826 1 467 . 1 1 41 41 ASP HB2 H 1 2.967 0.001 . 2 . . . . 41 ASP HB1 . 6826 1 468 . 1 1 41 41 ASP HB3 H 1 3.369 0.001 . 2 . . . . 41 ASP HB2 . 6826 1 469 . 1 1 41 41 ASP C C 13 175.973 0.2 . 1 . . . . 41 ASP C . 6826 1 470 . 1 1 41 41 ASP CA C 13 52.957 0.2 . 1 . . . . 41 ASP CA . 6826 1 471 . 1 1 41 41 ASP CB C 13 39.890 0.2 . 1 . . . . 41 ASP CB . 6826 1 472 . 1 1 41 41 ASP N N 15 127.450 0.2 . 1 . . . . 41 ASP N . 6826 1 473 . 1 1 42 42 LYS H H 1 8.153 0.001 . 1 . . . . 42 LYS HN . 6826 1 474 . 1 1 42 42 LYS HA H 1 5.327 0.001 . 1 . . . . 42 LYS HA . 6826 1 475 . 1 1 42 42 LYS HB2 H 1 1.967 0.001 . 2 . . . . 42 LYS HB1 . 6826 1 476 . 1 1 42 42 LYS HB3 H 1 2.423 0.001 . 2 . . . . 42 LYS HB2 . 6826 1 477 . 1 1 42 42 LYS HG2 H 1 1.365 0.001 . 2 . . . . 42 LYS HG1 . 6826 1 478 . 1 1 42 42 LYS HG3 H 1 1.197 0.001 . 2 . . . . 42 LYS HG2 . 6826 1 479 . 1 1 42 42 LYS HE2 H 1 3.874 0.001 . 2 . . . . 42 LYS HE1 . 6826 1 480 . 1 1 42 42 LYS HE3 H 1 4.550 0.001 . 2 . . . . 42 LYS HE2 . 6826 1 481 . 1 1 42 42 LYS C C 13 176.616 0.2 . 1 . . . . 42 LYS C . 6826 1 482 . 1 1 42 42 LYS CA C 13 54.848 0.2 . 1 . . . . 42 LYS CA . 6826 1 483 . 1 1 42 42 LYS CB C 13 34.777 0.2 . 1 . . . . 42 LYS CB . 6826 1 484 . 1 1 42 42 LYS CG C 13 21.987 0.2 . 1 . . . . 42 LYS CG . 6826 1 485 . 1 1 42 42 LYS CE C 13 44.728 0.2 . 1 . . . . 42 LYS CE . 6826 1 486 . 1 1 42 42 LYS N N 15 117.326 0.2 . 1 . . . . 42 LYS N . 6826 1 487 . 1 1 43 43 ILE H H 1 9.002 0.001 . 1 . . . . 43 ILE HN . 6826 1 488 . 1 1 43 43 ILE HA H 1 5.202 0.001 . 1 . . . . 43 ILE HA . 6826 1 489 . 1 1 43 43 ILE HB H 1 2.181 0.001 . 1 . . . . 43 ILE HB . 6826 1 490 . 1 1 43 43 ILE HG12 H 1 2.060 0.001 . 1 . . . . 43 ILE HG11 . 6826 1 491 . 1 1 43 43 ILE HG21 H 1 1.446 0.001 . 1 . . . . 43 ILE HG2 . 6826 1 492 . 1 1 43 43 ILE HG22 H 1 1.446 0.001 . 1 . . . . 43 ILE HG2 . 6826 1 493 . 1 1 43 43 ILE HG23 H 1 1.446 0.001 . 1 . . . . 43 ILE HG2 . 6826 1 494 . 1 1 43 43 ILE HD11 H 1 1.113 0.001 . 1 . . . . 43 ILE HD1 . 6826 1 495 . 1 1 43 43 ILE HD12 H 1 1.113 0.001 . 1 . . . . 43 ILE HD1 . 6826 1 496 . 1 1 43 43 ILE HD13 H 1 1.113 0.001 . 1 . . . . 43 ILE HD1 . 6826 1 497 . 1 1 43 43 ILE C C 13 175.912 0.2 . 1 . . . . 43 ILE C . 6826 1 498 . 1 1 43 43 ILE CA C 13 59.823 0.2 . 1 . . . . 43 ILE CA . 6826 1 499 . 1 1 43 43 ILE CB C 13 40.402 0.2 . 1 . . . . 43 ILE CB . 6826 1 500 . 1 1 43 43 ILE CG1 C 13 23.752 0.2 . 2 . . . . 43 ILE CG1 . 6826 1 501 . 1 1 43 43 ILE CG2 C 13 18.566 0.2 . 1 . . . . 43 ILE CG2 . 6826 1 502 . 1 1 43 43 ILE CD1 C 13 14.141 0.2 . 1 . . . . 43 ILE CD1 . 6826 1 503 . 1 1 43 43 ILE N N 15 121.710 0.2 . 1 . . . . 43 ILE N . 6826 1 504 . 1 1 44 44 ILE H H 1 9.598 0.001 . 1 . . . . 44 ILE HN . 6826 1 505 . 1 1 44 44 ILE HA H 1 5.465 0.001 . 1 . . . . 44 ILE HA . 6826 1 506 . 1 1 44 44 ILE HB H 1 2.138 0.001 . 1 . . . . 44 ILE HB . 6826 1 507 . 1 1 44 44 ILE HG12 H 1 1.890 0.001 . 1 . . . . 44 ILE HG11 . 6826 1 508 . 1 1 44 44 ILE HG13 H 1 1.587 0.001 . 1 . . . . 44 ILE HG12 . 6826 1 509 . 1 1 44 44 ILE HG21 H 1 1.231 0.001 . 1 . . . . 44 ILE HG2 . 6826 1 510 . 1 1 44 44 ILE HG22 H 1 1.231 0.001 . 1 . . . . 44 ILE HG2 . 6826 1 511 . 1 1 44 44 ILE HG23 H 1 1.231 0.001 . 1 . . . . 44 ILE HG2 . 6826 1 512 . 1 1 44 44 ILE HD11 H 1 1.218 0.001 . 1 . . . . 44 ILE HD1 . 6826 1 513 . 1 1 44 44 ILE HD12 H 1 1.218 0.001 . 1 . . . . 44 ILE HD1 . 6826 1 514 . 1 1 44 44 ILE HD13 H 1 1.218 0.001 . 1 . . . . 44 ILE HD1 . 6826 1 515 . 1 1 44 44 ILE C C 13 175.682 0.2 . 1 . . . . 44 ILE C . 6826 1 516 . 1 1 44 44 ILE CA C 13 58.380 0.2 . 1 . . . . 44 ILE CA . 6826 1 517 . 1 1 44 44 ILE CB C 13 39.763 0.2 . 1 . . . . 44 ILE CB . 6826 1 518 . 1 1 44 44 ILE CG1 C 13 29.026 0.2 . 2 . . . . 44 ILE CG1 . 6826 1 519 . 1 1 44 44 ILE CG2 C 13 19.113 0.2 . 1 . . . . 44 ILE CG2 . 6826 1 520 . 1 1 44 44 ILE CD1 C 13 14.901 0.2 . 1 . . . . 44 ILE CD1 . 6826 1 521 . 1 1 44 44 ILE N N 15 128.211 0.2 . 1 . . . . 44 ILE N . 6826 1 522 . 1 1 45 45 LEU H H 1 9.968 0.001 . 1 . . . . 45 LEU HN . 6826 1 523 . 1 1 45 45 LEU HA H 1 5.703 0.001 . 1 . . . . 45 LEU HA . 6826 1 524 . 1 1 45 45 LEU HB2 H 1 1.603 0.001 . 2 . . . . 45 LEU HB1 . 6826 1 525 . 1 1 45 45 LEU HG H 1 2.001 0.001 . 1 . . . . 45 LEU HG . 6826 1 526 . 1 1 45 45 LEU HD11 H 1 0.796 0.001 . 2 . . . . 45 LEU HD1 . 6826 1 527 . 1 1 45 45 LEU HD12 H 1 0.796 0.001 . 2 . . . . 45 LEU HD1 . 6826 1 528 . 1 1 45 45 LEU HD13 H 1 0.796 0.001 . 2 . . . . 45 LEU HD1 . 6826 1 529 . 1 1 45 45 LEU HD21 H 1 1.218 0.001 . 2 . . . . 45 LEU HD2 . 6826 1 530 . 1 1 45 45 LEU HD22 H 1 1.218 0.001 . 2 . . . . 45 LEU HD2 . 6826 1 531 . 1 1 45 45 LEU HD23 H 1 1.218 0.001 . 2 . . . . 45 LEU HD2 . 6826 1 532 . 1 1 45 45 LEU C C 13 175.134 0.2 . 1 . . . . 45 LEU C . 6826 1 533 . 1 1 45 45 LEU CA C 13 53.542 0.2 . 1 . . . . 45 LEU CA . 6826 1 534 . 1 1 45 45 LEU CB C 13 33.293 0.2 . 1 . . . . 45 LEU CB . 6826 1 535 . 1 1 45 45 LEU N N 15 127.105 0.2 . 1 . . . . 45 LEU N . 6826 1 536 . 1 1 46 46 LYS H H 1 8.876 0.001 . 1 . . . . 46 LYS HN . 6826 1 537 . 1 1 46 46 LYS HA H 1 5.188 0.001 . 1 . . . . 46 LYS HA . 6826 1 538 . 1 1 46 46 LYS HE2 H 1 3.245 0.001 . 2 . . . . 46 LYS HE1 . 6826 1 539 . 1 1 46 46 LYS HE3 H 1 3.103 0.001 . 2 . . . . 46 LYS HE2 . 6826 1 540 . 1 1 46 46 LYS C C 13 177.316 0.2 . 1 . . . . 46 LYS C . 6826 1 541 . 1 1 46 46 LYS CA C 13 54.465 0.2 . 1 . . . . 46 LYS CA . 6826 1 542 . 1 1 46 46 LYS CB C 13 37.379 0.2 . 1 . . . . 46 LYS CB . 6826 1 543 . 1 1 46 46 LYS N N 15 118.459 0.2 . 1 . . . . 46 LYS N . 6826 1 544 . 1 1 47 47 LYS H H 1 9.520 0.001 . 1 . . . . 47 LYS HN . 6826 1 545 . 1 1 47 47 LYS HA H 1 4.626 0.001 . 1 . . . . 47 LYS HA . 6826 1 546 . 1 1 47 47 LYS HB2 H 1 2.245 0.001 . 2 . . . . 47 LYS HB1 . 6826 1 547 . 1 1 47 47 LYS HB3 H 1 2.080 0.001 . 2 . . . . 47 LYS HB2 . 6826 1 548 . 1 1 47 47 LYS HG2 H 1 1.226 0.001 . 2 . . . . 47 LYS HG1 . 6826 1 549 . 1 1 47 47 LYS HG3 H 1 1.340 0.001 . 2 . . . . 47 LYS HG2 . 6826 1 550 . 1 1 47 47 LYS HD2 H 1 2.107 0.001 . 2 . . . . 47 LYS HD1 . 6826 1 551 . 1 1 47 47 LYS HD3 H 1 2.039 0.001 . 2 . . . . 47 LYS HD2 . 6826 1 552 . 1 1 47 47 LYS HE2 H 1 3.493 0.001 . 2 . . . . 47 LYS HE1 . 6826 1 553 . 1 1 47 47 LYS C C 13 178.000 0.2 . 1 . . . . 47 LYS C . 6826 1 554 . 1 1 47 47 LYS CA C 13 58.303 0.2 . 1 . . . . 47 LYS CA . 6826 1 555 . 1 1 47 47 LYS CB C 13 32.918 0.2 . 1 . . . . 47 LYS CB . 6826 1 556 . 1 1 47 47 LYS CG C 13 20.906 0.2 . 1 . . . . 47 LYS CG . 6826 1 557 . 1 1 47 47 LYS CD C 13 29.065 0.2 . 1 . . . . 47 LYS CD . 6826 1 558 . 1 1 47 47 LYS N N 15 123.096 0.2 . 1 . . . . 47 LYS N . 6826 1 559 . 1 1 48 48 TYR H H 1 9.037 0.001 . 1 . . . . 48 TYR HN . 6826 1 560 . 1 1 48 48 TYR HA H 1 4.975 0.001 . 1 . . . . 48 TYR HA . 6826 1 561 . 1 1 48 48 TYR HB2 H 1 3.010 0.001 . 2 . . . . 48 TYR HB1 . 6826 1 562 . 1 1 48 48 TYR HB3 H 1 3.382 0.001 . 2 . . . . 48 TYR HB2 . 6826 1 563 . 1 1 48 48 TYR C C 13 175.673 0.2 . 1 . . . . 48 TYR C . 6826 1 564 . 1 1 48 48 TYR CA C 13 57.827 0.2 . 1 . . . . 48 TYR CA . 6826 1 565 . 1 1 48 48 TYR CB C 13 39.275 0.2 . 1 . . . . 48 TYR CB . 6826 1 566 . 1 1 48 48 TYR N N 15 128.804 0.2 . 1 . . . . 48 TYR N . 6826 1 567 . 1 1 49 49 LYS H H 1 8.499 0.001 . 1 . . . . 49 LYS HN . 6826 1 568 . 1 1 49 49 LYS HA H 1 4.527 0.001 . 1 . . . . 49 LYS HA . 6826 1 569 . 1 1 49 49 LYS HB2 H 1 1.927 0.001 . 2 . . . . 49 LYS HB1 . 6826 1 570 . 1 1 49 49 LYS HB3 H 1 2.039 0.001 . 2 . . . . 49 LYS HB2 . 6826 1 571 . 1 1 49 49 LYS HD2 H 1 1.715 0.001 . 2 . . . . 49 LYS HD1 . 6826 1 572 . 1 1 49 49 LYS C C 13 176.210 0.2 . 1 . . . . 49 LYS C . 6826 1 573 . 1 1 49 49 LYS CA C 13 53.198 0.2 . 1 . . . . 49 LYS CA . 6826 1 574 . 1 1 49 49 LYS CB C 13 33.319 0.2 . 1 . . . . 49 LYS CB . 6826 1 575 . 1 1 49 49 LYS N N 15 129.791 0.2 . 1 . . . . 49 LYS N . 6826 1 576 . 1 1 50 50 PRO HA H 1 4.521 0.001 . 1 . . . . 50 PRO HA . 6826 1 577 . 1 1 50 50 PRO HB2 H 1 2.600 0.001 . 2 . . . . 50 PRO HB1 . 6826 1 578 . 1 1 50 50 PRO HB3 H 1 2.295 0.001 . 2 . . . . 50 PRO HB2 . 6826 1 579 . 1 1 50 50 PRO HG2 H 1 1.805 0.001 . 2 . . . . 50 PRO HG2 . 6826 1 580 . 1 1 50 50 PRO HD2 H 1 3.869 0.001 . 2 . . . . 50 PRO HD1 . 6826 1 581 . 1 1 50 50 PRO HD3 H 1 3.575 0.001 . 2 . . . . 50 PRO HD2 . 6826 1 582 . 1 1 50 50 PRO C C 13 178.307 0.2 . 1 . . . . 50 PRO C . 6826 1 583 . 1 1 50 50 PRO CA C 13 62.861 0.2 . 1 . . . . 50 PRO CA . 6826 1 584 . 1 1 50 50 PRO CB C 13 31.980 0.2 . 1 . . . . 50 PRO CB . 6826 1 585 . 1 1 50 50 PRO CG C 13 27.065 0.2 . 1 . . . . 50 PRO CG . 6826 1 586 . 1 1 50 50 PRO CD C 13 50.301 0.2 . 1 . . . . 50 PRO CD . 6826 1 587 . 1 1 51 51 HIS H H 1 8.803 0.001 . 1 . . . . 51 HIS HN . 6826 1 588 . 1 1 51 51 HIS HA H 1 5.036 0.001 . 1 . . . . 51 HIS HA . 6826 1 589 . 1 1 51 51 HIS HB2 H 1 3.617 0.001 . 2 . . . . 51 HIS HB1 . 6826 1 590 . 1 1 51 51 HIS C C 13 177.188 0.2 . 1 . . . . 51 HIS C . 6826 1 591 . 1 1 51 51 HIS CA C 13 55.609 0.2 . 1 . . . . 51 HIS CA . 6826 1 592 . 1 1 51 51 HIS CB C 13 29.906 0.2 . 1 . . . . 51 HIS CB . 6826 1 593 . 1 1 51 51 HIS N N 15 119.420 0.2 . 1 . . . . 51 HIS N . 6826 1 594 . 1 1 52 52 GLY H H 1 8.754 0.001 . 1 . . . . 52 GLY HN . 6826 1 595 . 1 1 52 52 GLY HA2 H 1 4.363 0.001 . 2 . . . . 52 GLY HA1 . 6826 1 596 . 1 1 52 52 GLY HA3 H 1 4.408 0.001 . 2 . . . . 52 GLY HA2 . 6826 1 597 . 1 1 52 52 GLY C C 13 175.641 0.2 . 1 . . . . 52 GLY C . 6826 1 598 . 1 1 52 52 GLY CA C 13 45.233 0.2 . 1 . . . . 52 GLY CA . 6826 1 599 . 1 1 52 52 GLY N N 15 110.851 0.2 . 1 . . . . 52 GLY N . 6826 1 600 . 1 1 53 53 VAL H H 1 8.461 0.001 . 1 . . . . 53 VAL HN . 6826 1 601 . 1 1 53 53 VAL HA H 1 4.591 0.001 . 1 . . . . 53 VAL HA . 6826 1 602 . 1 1 53 53 VAL HB H 1 2.531 0.001 . 1 . . . . 53 VAL HB . 6826 1 603 . 1 1 53 53 VAL HG11 H 1 0.831 0.001 . 2 . . . . 53 VAL HG1 . 6826 1 604 . 1 1 53 53 VAL HG12 H 1 0.831 0.001 . 2 . . . . 53 VAL HG1 . 6826 1 605 . 1 1 53 53 VAL HG13 H 1 0.831 0.001 . 2 . . . . 53 VAL HG1 . 6826 1 606 . 1 1 53 53 VAL HG21 H 1 1.336 0.001 . 2 . . . . 53 VAL HG2 . 6826 1 607 . 1 1 53 53 VAL HG22 H 1 1.336 0.001 . 2 . . . . 53 VAL HG2 . 6826 1 608 . 1 1 53 53 VAL HG23 H 1 1.336 0.001 . 2 . . . . 53 VAL HG2 . 6826 1 609 . 1 1 53 53 VAL C C 13 177.162 0.2 . 1 . . . . 53 VAL C . 6826 1 610 . 1 1 53 53 VAL CA C 13 62.384 0.2 . 1 . . . . 53 VAL CA . 6826 1 611 . 1 1 53 53 VAL CB C 13 32.665 0.2 . 1 . . . . 53 VAL CB . 6826 1 612 . 1 1 53 53 VAL CG1 C 13 21.087 0.2 . 1 . . . . 53 VAL CG1 . 6826 1 613 . 1 1 53 53 VAL CG2 C 13 20.503 0.2 . 1 . . . . 53 VAL CG2 . 6826 1 614 . 1 1 53 53 VAL N N 15 119.803 0.2 . 1 . . . . 53 VAL N . 6826 1 615 . 1 1 54 54 CYS H H 1 8.425 0.001 . 1 . . . . 54 CYS HN . 6826 1 616 . 1 1 54 54 CYS HA H 1 4.769 0.001 . 1 . . . . 54 CYS HA . 6826 1 617 . 1 1 54 54 CYS HB2 H 1 3.703 0.001 . 2 . . . . 54 CYS HB1 . 6826 1 618 . 1 1 54 54 CYS HB3 H 1 3.309 0.001 . 2 . . . . 54 CYS HB2 . 6826 1 619 . 1 1 54 54 CYS C C 13 180.232 0.2 . 1 . . . . 54 CYS C . 6826 1 620 . 1 1 54 54 CYS CA C 13 59.405 0.2 . 1 . . . . 54 CYS CA . 6826 1 621 . 1 1 54 54 CYS CB C 13 29.044 0.2 . 1 . . . . 54 CYS CB . 6826 1 622 . 1 1 54 54 CYS N N 15 126.815 0.2 . 1 . . . . 54 CYS N . 6826 1 stop_ save_