data_6257 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6257 _Entry.Title ; Alzheimer's Abeta40 Studied by NMR at Low pH Reveals That DSS Binds and Promotes beta-ball Oligomerization ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-30 _Entry.Accession_date 2004-07-06 _Entry.Last_release_date 2004-07-06 _Entry.Original_release_date 2004-07-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Douglas Laurents . V. . . 6257 2 Paul Gorman . M. . . 6257 3 Ming Guo . . . . 6257 4 Manuel Rico . . . . 6257 5 Avijit Chakrabartty . . . . 6257 6 Marta Bruix . Bayes . . 6257 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6257 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 97 6257 '1H chemical shifts' 279 6257 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 2 . . 2005-02-08 . original author 'original release' 6257 1 . . 2005-02-10 . update author 'update the entry citation' 6257 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6257 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15557279 _Citation.Full_citation . _Citation.Title ; Alzheimer's Abeta40 Studied by NMR at Low pH Reveals That DSS Binds and Promotes beta-ball Oligomerization ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 280 _Citation.Journal_issue 5 _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 3675 _Citation.Page_last 3685 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Douglas Laurents . V. . . 6257 1 2 Paul Gorman . M. . . 6257 1 3 Ming Guo . . . . 6257 1 4 Manuel Rico . . . . 6257 1 5 Avijit Chakrabartty . . . . 6257 1 6 Marta Bruix . Bayes . . 6257 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID "Alzheimer's disease" 6257 1 DSS 6257 1 NMR 6257 1 'amyloid formation' 6257 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Abeta _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Abeta _Assembly.Entry_ID 6257 _Assembly.ID 1 _Assembly.Name Abeta(1-40) _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 6257 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 Abeta(1-40) 1 $Abeta . . yes native . . . . . 6257 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Abeta abbreviation 6257 1 Abeta(1-40) system 6257 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Abeta _Entity.Sf_category entity _Entity.Sf_framecode Abeta _Entity.Entry_ID 6257 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Abeta(1-40) _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 ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 4300 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; At pH 2.5, all the carboxylic acid groups will be in their neutral form. The 13C and 1H chemical shift values are consistant with Met 35 being in the reduced, unoxidized form. ; _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . no BMRB 5400 . 'beta-Amyloid 1-42' . . . . . 100.00 42 100.00 100.00 2.75e-14 . . . . 6257 1 . no BMRB 6554 . "Alzheimer's disease amyloid" . . . . . 100.00 42 100.00 100.00 2.75e-14 . . . . 6257 1 . no PDB 1AMB . 'Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide' . . . . . 70.00 28 100.00 100.00 7.43e-08 . . . . 6257 1 . no PDB 1AMC . 'Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide' . . . . . 70.00 28 100.00 100.00 7.43e-08 . . . . 6257 1 . no PDB 1AML . 'The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)' . . . . . 100.00 40 100.00 100.00 3.17e-14 . . . . 6257 1 . no PDB 1BA4 . ; The Solution Structure Of Amyloid Beta-Peptide (1-40) In A Water-Micelle Environment. Is The Membrane-Spanning Domain Where We Think It Is? Nmr, 10 Structures ; . . . . . 100.00 40 100.00 100.00 3.17e-14 . . . . 6257 1 . no PDB 1HZ3 . "Alzheimer's Disease Amyloid-Beta Peptide (Residues 10-35)" . . . . . 65.00 26 100.00 100.00 2.69e-06 . . . . 6257 1 . no PDB 1IYT . "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" . . . . . 100.00 42 100.00 100.00 2.75e-14 . . . . 6257 1 . no PDB 1Z0Q . "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" . . . . . 100.00 42 100.00 100.00 2.75e-14 . . . . 6257 1 . no PDB 2BEG . "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" . . . . . 100.00 42 100.00 100.00 2.75e-14 . . . . 6257 1 . no PDB 2G47 . 'Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)' . . . . . 100.00 40 100.00 100.00 3.17e-14 . . . . 6257 1 . no PDB 2OTK . 'Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein' . . . . . 100.00 40 100.00 100.00 3.17e-14 . . . . 6257 1 . no PDB 3BAE . 'Crystal Structure Of Fab Wo2 Bound To The N Terminal Domain Of Amyloid Beta Peptide (1-28)' . . . . . 70.00 28 100.00 100.00 7.43e-08 . . . . 6257 1 . no DBJ BAA22264 . 'amyloid precursor protein [Homo sapiens]' . . . . . 100.00 770 100.00 100.00 1.65e-16 . . . . 6257 1 . no DBJ BAA84580 . 'amyloid precursor protein [Sus scrofa]' . . . . . 100.00 770 100.00 100.00 1.65e-16 . . . . 6257 1 . no DBJ BAD51938 . 'amyloid beta A4 precursor protein [Macaca fascicularis]' . . . . . 100.00 696 100.00 100.00 1.65e-16 . . . . 6257 1 . no DBJ BAE01907 . 'unnamed protein product [Macaca fascicularis]' . . . . . 100.00 751 100.00 100.00 1.86e-16 . . . . 6257 1 . no DBJ BAG10647 . 'amyloid beta A4 protein precursor [synthetic construct]' . . . . . 100.00 770 100.00 100.00 1.65e-16 . . . . 6257 1 . no EMBL CAA30050 . 'amyloid A4 protein [Homo sapiens]' . . . . . 100.00 751 100.00 100.00 1.65e-16 . . . . 6257 1 . no EMBL CAA31830 . 'A4 amyloid protein precursor [Homo sapiens]' . . . . . 100.00 695 100.00 100.00 1.86e-16 . . . . 6257 1 . no EMBL CAA39589 . 'amyloid precursor protein [Bos taurus]' . . . . . 100.00 59 100.00 100.00 7.86e-15 . . . . 6257 1 . no EMBL CAA39590 . 'amyloid precursor protein [Canis familiaris]' . . . . . 100.00 58 100.00 100.00 8.19e-15 . . . . 6257 1 . no EMBL CAA39591 . 'amyloid precursor protein [Cavia sp.]' . . . . . 100.00 58 100.00 100.00 8.19e-15 . . . . 6257 1 . no GenBank AAA35540 . 'amyloid protein' . . . . . 95.00 97 100.00 100.00 1.04e-13 . . . . 6257 1 . no GenBank AAA36829 . 'amyloid b-protein precursor' . . . . . 100.00 695 100.00 100.00 1.86e-16 . . . . 6257 1 . no GenBank AAA51564 . 'amyloid beta protein' . . . . . 75.00 30 100.00 100.00 7.30e-09 . . . . 6257 1 . no GenBank AAA51722 . 'amyloid beta-protein precursor' . . . . . 100.00 412 100.00 100.00 3.96e-16 . . . . 6257 1 . no GenBank AAA51726 . 'beta-amyloid A4' . . . . . 100.00 264 100.00 100.00 1.68e-15 . . . . 6257 1 . no PIR A60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" . . . . . 100.00 57 100.00 100.00 8.91e-15 . . . . 6257 1 . no PIR D60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" . . . . . 100.00 57 100.00 100.00 8.91e-15 . . . . 6257 1 . no PIR E60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" . . . . . 100.00 57 100.00 100.00 8.91e-15 . . . . 6257 1 . no PIR G60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" . . . . . 100.00 57 100.00 100.00 8.91e-15 . . . . 6257 1 . no PIR PQ0438 . "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" . . . . . 100.00 82 100.00 100.00 5.77e-15 . . . . 6257 1 . no PRF 1303338A . 'amyloid A4 protein precursor' . . . . . 100.00 695 100.00 100.00 1.86e-16 . . . . 6257 1 . no PRF 1403400A . 'amyloid protein A4' . . . . . 100.00 751 100.00 100.00 1.65e-16 . . . . 6257 1 . no PRF 1405204A . 'amyloid protein' . . . . . 100.00 42 100.00 100.00 2.75e-14 . . . . 6257 1 . no PRF 1507304A . 'beta amyloid peptide precursor' . . . . . 100.00 412 100.00 100.00 4.06e-16 . . . . 6257 1 . no PRF 1507304B . 'beta amyloid peptide precursor' . . . . . 100.00 574 100.00 100.00 6.22e-16 . . . . 6257 1 . no REF NP_000475 . 'amyloid beta A4 protein precursor, isoform a [Homo sapiens]' . . . . . 100.00 770 100.00 100.00 1.65e-16 . . . . 6257 1 . no REF NP_001006601 . 'amyloid beta A4 protein [Canis lupus familiaris]' . . . . . 100.00 770 100.00 100.00 1.65e-16 . . . . 6257 1 . no REF NP_001013036 . 'amyloid beta A4 protein [Pan troglodytes]' . . . . . 100.00 770 100.00 100.00 1.65e-16 . . . . 6257 1 . no REF NP_001070264 . 'amyloid beta A4 protein [Bos taurus]' . . . . . 100.00 695 100.00 100.00 1.86e-16 . . . . 6257 1 . no REF NP_958816 . 'amyloid beta A4 protein precursor, isoform b [Homo sapiens]' . . . . . 100.00 751 100.00 100.00 1.65e-16 . . . . 6257 1 . no SWISS-PROT P05067 . ; Amyloid beta A4 protein precursor (Alzheimer disease amyloid protein) (ABPP) (APPI) (APP) (PreA4) (Cerebral vascular amyloid peptide) (CVAP) (Protease nexin-II) (PN-II) [Contains: Soluble APP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta); C99; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); C83; P3(42); P3(40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59) (Amyloid intracellular domain 59) (AICD-59) (AID(59)); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57) (Amyloid intracellular domain 57) (AICD-57) (AID(57)); Gamma-CTF(50) (Gamma-secretase C-terminal fragment 50) (Amyloid intracellular domain 50) (AICD-50) (AID(50)); C31] ; . . . . . 100.00 770 100.00 100.00 1.65e-16 . . . . 6257 1 . no SWISS-PROT P53601 . ; Amyloid beta A4 protein precursor (Alzheimer disease amyloid A4 protein homolog) (ABPP) (APP) [Contains: Soluble APP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta); C99; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); C83; P3(42); P3(40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57); Gamma-CTF(50) (Gamma-secretase C-terminal fragment 50); C31] ; . . . . . 100.00 770 100.00 100.00 1.65e-16 . . . . 6257 1 . no SWISS-PROT P79307 . ; Amyloid beta A4 protein precursor (Alzheimer disease amyloid A4 protein homolog) (ABPP) (APP) [Contains: Soluble APP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta); C99; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); C83; P3(42); P3(40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57); Gamma-CTF(50) (Gamma-secretase C-terminal fragment 50); C31] ; . . . . . 100.00 770 100.00 100.00 1.65e-16 . . . . 6257 1 . no SWISS-PROT Q28053 . ; Amyloid beta A4 protein (Alzheimer disease amyloid A4 protein homolog) (ABPP) (APP) [Contains: Soluble APP-beta (S-APP-beta); CTF-alpha; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57)] ; . . . . . 100.00 59 100.00 100.00 7.86e-15 . . . . 6257 1 . no SWISS-PROT Q28280 . ; Amyloid beta A4 protein (Alzheimer disease amyloid A4 protein homolog) (ABPP) (APP) [Contains: Soluble APP-beta (S-APP-beta); CTF-alpha; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57)] ; . . . . . 100.00 58 100.00 100.00 8.19e-15 . . . . 6257 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Ab40 abbreviation 6257 1 Abeta(1-40) common 6257 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 . ASP . 6257 1 2 . ALA . 6257 1 3 . GLU . 6257 1 4 . PHE . 6257 1 5 . ARG . 6257 1 6 . HIS . 6257 1 7 . ASP . 6257 1 8 . SER . 6257 1 9 . GLY . 6257 1 10 . TYR . 6257 1 11 . GLU . 6257 1 12 . VAL . 6257 1 13 . HIS . 6257 1 14 . HIS . 6257 1 15 . GLN . 6257 1 16 . LYS . 6257 1 17 . LEU . 6257 1 18 . VAL . 6257 1 19 . PHE . 6257 1 20 . PHE . 6257 1 21 . ALA . 6257 1 22 . GLU . 6257 1 23 . ASP . 6257 1 24 . VAL . 6257 1 25 . GLY . 6257 1 26 . SER . 6257 1 27 . ASN . 6257 1 28 . LYS . 6257 1 29 . GLY . 6257 1 30 . ALA . 6257 1 31 . ILE . 6257 1 32 . ILE . 6257 1 33 . GLY . 6257 1 34 . LEU . 6257 1 35 . MET . 6257 1 36 . VAL . 6257 1 37 . GLY . 6257 1 38 . GLY . 6257 1 39 . VAL . 6257 1 40 . VAL . 6257 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 . ASP 1 1 6257 1 . ALA 2 2 6257 1 . GLU 3 3 6257 1 . PHE 4 4 6257 1 . ARG 5 5 6257 1 . HIS 6 6 6257 1 . ASP 7 7 6257 1 . SER 8 8 6257 1 . GLY 9 9 6257 1 . TYR 10 10 6257 1 . GLU 11 11 6257 1 . VAL 12 12 6257 1 . HIS 13 13 6257 1 . HIS 14 14 6257 1 . GLN 15 15 6257 1 . LYS 16 16 6257 1 . LEU 17 17 6257 1 . VAL 18 18 6257 1 . PHE 19 19 6257 1 . PHE 20 20 6257 1 . ALA 21 21 6257 1 . GLU 22 22 6257 1 . ASP 23 23 6257 1 . VAL 24 24 6257 1 . GLY 25 25 6257 1 . SER 26 26 6257 1 . ASN 27 27 6257 1 . LYS 28 28 6257 1 . GLY 29 29 6257 1 . ALA 30 30 6257 1 . ILE 31 31 6257 1 . ILE 32 32 6257 1 . GLY 33 33 6257 1 . LEU 34 34 6257 1 . MET 35 35 6257 1 . VAL 36 36 6257 1 . GLY 37 37 6257 1 . GLY 38 38 6257 1 . VAL 39 39 6257 1 . VAL 40 40 6257 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 6257 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Abeta . 9606 . . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6257 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 6257 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Abeta . 'chemical synthesis' . . . . . . . . . . . . . . . . 6257 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6257 _Sample.ID 1 _Sample.Name . _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 Abeta(1-40) . . . 1 $Abeta . . . 0.15 0.30 mM . . . . 6257 1 2 NaH2PO4 . . . . . . . 5 . . mM . . . . 6257 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6257 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 0.01 0.002 M 6257 1 pH 2.5 0.1 n/a 6257 1 temperature 298 0.5 K 6257 1 stop_ save_ save_Ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_2 _Sample_condition_list.Entry_ID 6257 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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 'ionic strength' 0.01 0.002 M 6257 2 pH* 2.5 0.1 n/a 6257 2 temperature 298 0.5 K 6257 2 stop_ save_ ############################ # Computer software used # ############################ save_UXWINNMR _Software.Sf_category software _Software.Sf_framecode UXWINNMR _Software.Entry_ID 6257 _Software.ID 1 _Software.Type . _Software.Name UXWINNMR _Software.Version . _Software.DOI . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6257 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 6257 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Bruker Avance . 600 . . . 6257 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 6257 _Experiment_list.ID 1 _Experiment_list.Details 'Spectrometer is equipted with a triple resonace (1H, 13C, 15N) cryoprobe and Z-gradients.' 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 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6257 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6257 1 3 COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6257 1 4 13C-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6257 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6257 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; The chemical shift reference compound, DSS, was found to bind to the peptide sample, Ab(1-40), in these conditions. To verify the chemical shift reference, an external reference (DSS in a capillary) was added to the sample. ; 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 6257 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 6257 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6257 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 TOCSY 1 $sample_1 . 6257 1 2 NOESY 1 $sample_1 . 6257 1 3 COSY 1 $sample_1 . 6257 1 4 13C-HSQC 1 $sample_1 . 6257 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.36 0.01 . 1 . . . . . . . . . 6257 1 2 . 1 1 1 1 ASP HB2 H 1 3.00 0.01 . 2 . . . . . . . . . 6257 1 3 . 1 1 1 1 ASP HB3 H 1 3.06 0.01 . 2 . . . . . . . . . 6257 1 4 . 1 1 2 2 ALA H H 1 8.74 0.01 . 1 . . . . . . . . . 6257 1 5 . 1 1 2 2 ALA HA H 1 4.38 0.01 . 1 . . . . . . . . . 6257 1 6 . 1 1 2 2 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . . 6257 1 7 . 1 1 2 2 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . . 6257 1 8 . 1 1 2 2 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . . 6257 1 9 . 1 1 2 2 ALA CA C 13 52.65 0.1 . 1 . . . . . . . . . 6257 1 10 . 1 1 2 2 ALA CB C 13 19.3 0.1 . 1 . . . . . . . . . 6257 1 11 . 1 1 3 3 GLU H H 1 8.31 0.01 . 1 . . . . . . . . . 6257 1 12 . 1 1 3 3 GLU HA H 1 4.30 0.01 . 1 . . . . . . . . . 6257 1 13 . 1 1 3 3 GLU HB2 H 1 1.99 0.01 . 2 . . . . . . . . . 6257 1 14 . 1 1 3 3 GLU HB3 H 1 1.94 0.01 . 2 . . . . . . . . . 6257 1 15 . 1 1 3 3 GLU HG2 H 1 2.41 0.01 . 2 . . . . . . . . . 6257 1 16 . 1 1 3 3 GLU HG3 H 1 2.33 0.01 . 2 . . . . . . . . . 6257 1 17 . 1 1 3 3 GLU CA C 13 56.15 0.1 . 1 . . . . . . . . . 6257 1 18 . 1 1 3 3 GLU CB C 13 29.0 0.1 . 1 . . . . . . . . . 6257 1 19 . 1 1 3 3 GLU CG C 13 32.8 0.1 . 1 . . . . . . . . . 6257 1 20 . 1 1 4 4 PHE H H 1 8.25 0.01 . 1 . . . . . . . . . 6257 1 21 . 1 1 4 4 PHE HA H 1 4.68 0.01 . 1 . . . . . . . . . 6257 1 22 . 1 1 4 4 PHE HB2 H 1 3.12 0.01 . 2 . . . . . . . . . 6257 1 23 . 1 1 4 4 PHE HB3 H 1 2.99 0.01 . 2 . . . . . . . . . 6257 1 24 . 1 1 4 4 PHE HD1 H 1 7.26 0.01 . 1 . . . . . . . . . 6257 1 25 . 1 1 4 4 PHE HD2 H 1 7.26 0.01 . 1 . . . . . . . . . 6257 1 26 . 1 1 4 4 PHE HE1 H 1 7.36 0.01 . 4 . . . . . . . . . 6257 1 27 . 1 1 4 4 PHE HE2 H 1 7.36 0.01 . 4 . . . . . . . . . 6257 1 28 . 1 1 4 4 PHE HZ H 1 7.36 0.01 . 4 . . . . . . . . . 6257 1 29 . 1 1 4 4 PHE CB C 13 39.55 0.10 . 1 . . . . . . . . . 6257 1 30 . 1 1 5 5 ARG H H 1 8.24 0.01 . 1 . . . . . . . . . 6257 1 31 . 1 1 5 5 ARG HA H 1 4.29 0.01 . 1 . . . . . . . . . 6257 1 32 . 1 1 5 5 ARG HB2 H 1 1.79 0.01 . 2 . . . . . . . . . 6257 1 33 . 1 1 5 5 ARG HB3 H 1 1.70 0.01 . 2 . . . . . . . . . 6257 1 34 . 1 1 5 5 ARG HG2 H 1 1.54 0.01 . 1 . . . . . . . . . 6257 1 35 . 1 1 5 5 ARG HG3 H 1 1.54 0.01 . 1 . . . . . . . . . 6257 1 36 . 1 1 5 5 ARG HD2 H 1 3.19 0.01 . 1 . . . . . . . . . 6257 1 37 . 1 1 5 5 ARG HD3 H 1 3.19 0.01 . 1 . . . . . . . . . 6257 1 38 . 1 1 5 5 ARG HE H 1 7.23 0.01 . 1 . . . . . . . . . 6257 1 39 . 1 1 5 5 ARG CA C 13 56.9 0.1 . 1 . . . . . . . . . 6257 1 40 . 1 1 5 5 ARG CB C 13 31.0 0.1 . 1 . . . . . . . . . 6257 1 41 . 1 1 5 5 ARG CG C 13 27.2 0.1 . 1 . . . . . . . . . 6257 1 42 . 1 1 5 5 ARG CD C 13 43.3 0.1 . 1 . . . . . . . . . 6257 1 43 . 1 1 6 6 HIS H H 1 8.58 0.01 . 1 . . . . . . . . . 6257 1 44 . 1 1 6 6 HIS HA H 1 4.70 0.01 . 1 . . . . . . . . . 6257 1 45 . 1 1 6 6 HIS HB2 H 1 3.28 0.01 . 2 . . . . . . . . . 6257 1 46 . 1 1 6 6 HIS HB3 H 1 3.18 0.01 . 2 . . . . . . . . . 6257 1 47 . 1 1 6 6 HIS HD2 H 1 7.32 0.01 . 5 . . . . . . . . . 6257 1 48 . 1 1 6 6 HIS HE1 H 1 8.60 0.01 . 5 . . . . . . . . . 6257 1 49 . 1 1 6 6 HIS CB C 13 29.05 0.1 . 1 . . . . . . . . . 6257 1 50 . 1 1 7 7 ASP H H 1 8.59 0.01 . 1 . . . . . . . . . 6257 1 51 . 1 1 7 7 ASP HA H 1 4.78 0.01 . 1 . . . . . . . . . 6257 1 52 . 1 1 7 7 ASP HB2 H 1 2.95 0.01 . 2 . . . . . . . . . 6257 1 53 . 1 1 7 7 ASP HB3 H 1 2.87 0.01 . 2 . . . . . . . . . 6257 1 54 . 1 1 7 7 ASP CB C 13 38.2 0.01 . 1 . . . . . . . . . 6257 1 55 . 1 1 8 8 SER H H 1 8.47 0.01 . 1 . . . . . . . . . 6257 1 56 . 1 1 8 8 SER HA H 1 4.46 0.01 . 1 . . . . . . . . . 6257 1 57 . 1 1 8 8 SER HB2 H 1 3.96 0.01 . 1 . . . . . . . . . 6257 1 58 . 1 1 8 8 SER HB3 H 1 3.96 0.01 . 1 . . . . . . . . . 6257 1 59 . 1 1 8 8 SER CB C 13 63.85 0.1 . 1 . . . . . . . . . 6257 1 60 . 1 1 9 9 GLY H H 1 8.46 0.01 . 1 . . . . . . . . . 6257 1 61 . 1 1 9 9 GLY HA2 H 1 3.96 0.01 . 1 . . . . . . . . . 6257 1 62 . 1 1 9 9 GLY HA3 H 1 3.96 0.01 . 1 . . . . . . . . . 6257 1 63 . 1 1 9 9 GLY CA C 13 45.25 0.1 . 1 . . . . . . . . . 6257 1 64 . 1 1 10 10 TYR H H 1 8.04 0.01 . 1 . . . . . . . . . 6257 1 65 . 1 1 10 10 TYR HA H 1 4.55 0.01 . 1 . . . . . . . . . 6257 1 66 . 1 1 10 10 TYR HB2 H 1 3.02 0.01 . 1 . . . . . . . . . 6257 1 67 . 1 1 10 10 TYR HB3 H 1 3.02 0.01 . 1 . . . . . . . . . 6257 1 68 . 1 1 10 10 TYR HD1 H 1 7.11 0.01 . 1 . . . . . . . . . 6257 1 69 . 1 1 10 10 TYR HD2 H 1 7.11 0.01 . 1 . . . . . . . . . 6257 1 70 . 1 1 10 10 TYR HE1 H 1 6.80 0.01 . 1 . . . . . . . . . 6257 1 71 . 1 1 10 10 TYR HE2 H 1 6.80 0.01 . 1 . . . . . . . . . 6257 1 72 . 1 1 10 10 TYR CB C 13 38.6 0.1 . 1 . . . . . . . . . 6257 1 73 . 1 1 11 11 GLU H H 1 8.23 0.01 . 1 . . . . . . . . . 6257 1 74 . 1 1 11 11 GLU HA H 1 4.32 0.01 . 1 . . . . . . . . . 6257 1 75 . 1 1 11 11 GLU HB2 H 1 2.02 0.01 . 2 . . . . . . . . . 6257 1 76 . 1 1 11 11 GLU HB3 H 1 1.90 0.01 . 2 . . . . . . . . . 6257 1 77 . 1 1 11 11 GLU HG2 H 1 2.36 0.01 . 1 . . . . . . . . . 6257 1 78 . 1 1 11 11 GLU HG3 H 1 2.36 0.01 . 1 . . . . . . . . . 6257 1 79 . 1 1 11 11 GLU CA C 13 56.15 0.1 . 1 . . . . . . . . . 6257 1 80 . 1 1 11 11 GLU CB C 13 29.0 0.1 . 1 . . . . . . . . . 6257 1 81 . 1 1 11 11 GLU CG C 13 32.8 0.1 . 1 . . . . . . . . . 6257 1 82 . 1 1 12 12 VAL H H 1 8.06 0.01 . 1 . . . . . . . . . 6257 1 83 . 1 1 12 12 VAL HA H 1 3.96 0.01 . 1 . . . . . . . . . 6257 1 84 . 1 1 12 12 VAL HB H 1 1.96 0.01 . 1 . . . . . . . . . 6257 1 85 . 1 1 12 12 VAL HG11 H 1 0.90 0.01 . 2 . . . . . . . . . 6257 1 86 . 1 1 12 12 VAL HG12 H 1 0.90 0.01 . 2 . . . . . . . . . 6257 1 87 . 1 1 12 12 VAL HG13 H 1 0.90 0.01 . 2 . . . . . . . . . 6257 1 88 . 1 1 12 12 VAL HG21 H 1 0.80 0.01 . 2 . . . . . . . . . 6257 1 89 . 1 1 12 12 VAL HG22 H 1 0.80 0.01 . 2 . . . . . . . . . 6257 1 90 . 1 1 12 12 VAL HG23 H 1 0.80 0.01 . 2 . . . . . . . . . 6257 1 91 . 1 1 12 12 VAL CA C 13 62.63 0.1 . 1 . . . . . . . . . 6257 1 92 . 1 1 12 12 VAL CB C 13 32.6 0.1 . 1 . . . . . . . . . 6257 1 93 . 1 1 12 12 VAL CG1 C 13 20.9 0.1 . 2 . . . . . . . . . 6257 1 94 . 1 1 12 12 VAL CG2 C 13 20.55 0.1 . 2 . . . . . . . . . 6257 1 95 . 1 1 13 13 HIS H H 1 8.57 0.01 . 1 . . . . . . . . . 6257 1 96 . 1 1 13 13 HIS HA H 1 4.74 0.01 . 1 . . . . . . . . . 6257 1 97 . 1 1 13 13 HIS HB2 H 1 3.26 0.01 . 2 . . . . . . . . . 6257 1 98 . 1 1 13 13 HIS HB3 H 1 3.16 0.01 . 2 . . . . . . . . . 6257 1 99 . 1 1 13 13 HIS HD2 H 1 7.32 0.01 . 5 . . . . . . . . . 6257 1 100 . 1 1 13 13 HIS HE1 H 1 8.58 0.01 . 5 . . . . . . . . . 6257 1 101 . 1 1 13 13 HIS CB C 13 29.05 0.1 . 1 . . . . . . . . . 6257 1 102 . 1 1 14 14 HIS H H 1 8.63 0.01 . 1 . . . . . . . . . 6257 1 103 . 1 1 14 14 HIS HA H 1 4.71 0.01 . 1 . . . . . . . . . 6257 1 104 . 1 1 14 14 HIS HB2 H 1 3.29 0.01 . 2 . . . . . . . . . 6257 1 105 . 1 1 14 14 HIS HB3 H 1 3.14 0.01 . 2 . . . . . . . . . 6257 1 106 . 1 1 14 14 HIS HD2 H 1 7.33 0.01 . 5 . . . . . . . . . 6257 1 107 . 1 1 14 14 HIS HE1 H 1 8.62 0.01 . 5 . . . . . . . . . 6257 1 108 . 1 1 14 14 HIS CB C 13 29.05 0.1 . 1 . . . . . . . . . 6257 1 109 . 1 1 15 15 GLN H H 1 8.57 0.01 . 1 . . . . . . . . . 6257 1 110 . 1 1 15 15 GLN HA H 1 4.36 0.01 . 1 . . . . . . . . . 6257 1 111 . 1 1 15 15 GLN HB2 H 1 2.11 0.01 . 2 . . . . . . . . . 6257 1 112 . 1 1 15 15 GLN HB3 H 1 2.03 0.01 . 2 . . . . . . . . . 6257 1 113 . 1 1 15 15 GLN HG2 H 1 2.41 0.01 . 1 . . . . . . . . . 6257 1 114 . 1 1 15 15 GLN HG3 H 1 2.41 0.01 . 1 . . . . . . . . . 6257 1 115 . 1 1 15 15 GLN HE21 H 1 7.62 0.01 . 1 . . . . . . . . . 6257 1 116 . 1 1 15 15 GLN HE22 H 1 6.96 0.01 . 1 . . . . . . . . . 6257 1 117 . 1 1 15 15 GLN CA C 13 56.1 0.1 . 1 . . . . . . . . . 6257 1 118 . 1 1 15 15 GLN CB C 13 29.9 0.1 . 1 . . . . . . . . . 6257 1 119 . 1 1 15 15 GLN CG C 13 33.8 0.1 . 1 . . . . . . . . . 6257 1 120 . 1 1 16 16 LYS H H 1 8.50 0.01 . 1 . . . . . . . . . 6257 1 121 . 1 1 16 16 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . . 6257 1 122 . 1 1 16 16 LYS HB2 H 1 1.83 0.01 . 2 . . . . . . . . . 6257 1 123 . 1 1 16 16 LYS HB3 H 1 1.77 0.01 . 2 . . . . . . . . . 6257 1 124 . 1 1 16 16 LYS HG2 H 1 1.45 0.01 . 5 . . . . . . . . . 6257 1 125 . 1 1 16 16 LYS HG3 H 1 1.39 0.01 . 5 . . . . . . . . . 6257 1 126 . 1 1 16 16 LYS HD2 H 1 1.70 0.01 . 1 . . . . . . . . . 6257 1 127 . 1 1 16 16 LYS HD3 H 1 1.70 0.01 . 1 . . . . . . . . . 6257 1 128 . 1 1 16 16 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . . 6257 1 129 . 1 1 16 16 LYS HE3 H 1 3.01 0.01 . 1 . . . . . . . . . 6257 1 130 . 1 1 16 16 LYS HZ1 H 1 7.58 0.01 . 5 . . . . . . . . . 6257 1 131 . 1 1 16 16 LYS HZ2 H 1 7.58 0.01 . 5 . . . . . . . . . 6257 1 132 . 1 1 16 16 LYS HZ3 H 1 7.58 0.01 . 5 . . . . . . . . . 6257 1 133 . 1 1 16 16 LYS CA C 13 56.7 0.1 . 1 . . . . . . . . . 6257 1 134 . 1 1 16 16 LYS CB C 13 33.2 0.1 . 1 . . . . . . . . . 6257 1 135 . 1 1 16 16 LYS CG C 13 24.9 0.1 . 1 . . . . . . . . . 6257 1 136 . 1 1 16 16 LYS CD C 13 29.2 0.1 . 1 . . . . . . . . . 6257 1 137 . 1 1 16 16 LYS CE C 13 42.3 0.1 . 1 . . . . . . . . . 6257 1 138 . 1 1 17 17 LEU H H 1 8.33 0.01 . 1 . . . . . . . . . 6257 1 139 . 1 1 17 17 LEU HA H 1 4.39 0.01 . 1 . . . . . . . . . 6257 1 140 . 1 1 17 17 LEU HB2 H 1 1.62 0.01 . 1 . . . . . . . . . 6257 1 141 . 1 1 17 17 LEU HB3 H 1 1.62 0.01 . 1 . . . . . . . . . 6257 1 142 . 1 1 17 17 LEU HG H 1 1.48 0.01 . 1 . . . . . . . . . 6257 1 143 . 1 1 17 17 LEU HD11 H 1 0.92 0.01 . 2 . . . . . . . . . 6257 1 144 . 1 1 17 17 LEU HD12 H 1 0.92 0.01 . 2 . . . . . . . . . 6257 1 145 . 1 1 17 17 LEU HD13 H 1 0.92 0.01 . 2 . . . . . . . . . 6257 1 146 . 1 1 17 17 LEU HD21 H 1 0.88 0.01 . 2 . . . . . . . . . 6257 1 147 . 1 1 17 17 LEU HD22 H 1 0.88 0.01 . 2 . . . . . . . . . 6257 1 148 . 1 1 17 17 LEU HD23 H 1 0.88 0.01 . 2 . . . . . . . . . 6257 1 149 . 1 1 17 17 LEU CA C 13 55.3 0.1 . 1 . . . . . . . . . 6257 1 150 . 1 1 17 17 LEU CB C 13 42.8 0.1 . 1 . . . . . . . . . 6257 1 151 . 1 1 17 17 LEU CG C 13 27.1 0.1 . 1 . . . . . . . . . 6257 1 152 . 1 1 17 17 LEU CD1 C 13 24.95 0.1 . 2 . . . . . . . . . 6257 1 153 . 1 1 17 17 LEU CD2 C 13 23.8 0.1 . 2 . . . . . . . . . 6257 1 154 . 1 1 18 18 VAL H H 1 8.09 0.01 . 1 . . . . . . . . . 6257 1 155 . 1 1 18 18 VAL HA H 1 4.11 0.01 . 1 . . . . . . . . . 6257 1 156 . 1 1 18 18 VAL HB H 1 1.95 0.01 . 1 . . . . . . . . . 6257 1 157 . 1 1 18 18 VAL HG11 H 1 0.87 0.01 . 2 . . . . . . . . . 6257 1 158 . 1 1 18 18 VAL HG12 H 1 0.87 0.01 . 2 . . . . . . . . . 6257 1 159 . 1 1 18 18 VAL HG13 H 1 0.87 0.01 . 2 . . . . . . . . . 6257 1 160 . 1 1 18 18 VAL HG21 H 1 0.79 0.01 . 2 . . . . . . . . . 6257 1 161 . 1 1 18 18 VAL HG22 H 1 0.79 0.01 . 2 . . . . . . . . . 6257 1 162 . 1 1 18 18 VAL HG23 H 1 0.79 0.01 . 2 . . . . . . . . . 6257 1 163 . 1 1 18 18 VAL CA C 13 61.97 0.1 . 1 . . . . . . . . . 6257 1 164 . 1 1 18 18 VAL CB C 13 33.2 0.1 . 1 . . . . . . . . . 6257 1 165 . 1 1 18 18 VAL CG1 C 13 21.23 0.1 . 2 . . . . . . . . . 6257 1 166 . 1 1 18 18 VAL CG2 C 13 20.82 0.1 . 2 . . . . . . . . . 6257 1 167 . 1 1 19 19 PHE H H 1 8.26 0.01 . 1 . . . . . . . . . 6257 1 168 . 1 1 19 19 PHE HA H 1 4.68 0.01 . 1 . . . . . . . . . 6257 1 169 . 1 1 19 19 PHE HB2 H 1 3.04 0.01 . 2 . . . . . . . . . 6257 1 170 . 1 1 19 19 PHE HB3 H 1 2.96 0.01 . 2 . . . . . . . . . 6257 1 171 . 1 1 19 19 PHE HD1 H 1 7.21 0.01 . 1 . . . . . . . . . 6257 1 172 . 1 1 19 19 PHE HD2 H 1 7.21 0.01 . 1 . . . . . . . . . 6257 1 173 . 1 1 19 19 PHE HE1 H 1 7.36 0.01 . 4 . . . . . . . . . 6257 1 174 . 1 1 19 19 PHE HE2 H 1 7.36 0.01 . 4 . . . . . . . . . 6257 1 175 . 1 1 19 19 PHE HZ H 1 7.36 0.01 . 4 . . . . . . . . . 6257 1 176 . 1 1 19 19 PHE CB C 13 40.2 0.1 . 1 . . . . . . . . . 6257 1 177 . 1 1 20 20 PHE H H 1 8.20 0.01 . 1 . . . . . . . . . 6257 1 178 . 1 1 20 20 PHE HA H 1 4.61 0.01 . 1 . . . . . . . . . 6257 1 179 . 1 1 20 20 PHE HB2 H 1 3.11 0.01 . 2 . . . . . . . . . 6257 1 180 . 1 1 20 20 PHE HB3 H 1 2.98 0.01 . 2 . . . . . . . . . 6257 1 181 . 1 1 20 20 PHE HD1 H 1 7.27 0.01 . 1 . . . . . . . . . 6257 1 182 . 1 1 20 20 PHE HD2 H 1 7.27 0.01 . 1 . . . . . . . . . 6257 1 183 . 1 1 20 20 PHE HE1 H 1 7.36 0.01 . 1 . . . . . . . . . 6257 1 184 . 1 1 20 20 PHE HE2 H 1 7.36 0.01 . 1 . . . . . . . . . 6257 1 185 . 1 1 20 20 PHE HZ H 1 7.36 0.01 . 4 . . . . . . . . . 6257 1 186 . 1 1 20 20 PHE CB C 13 40.1 0.1 . 1 . . . . . . . . . 6257 1 187 . 1 1 21 21 ALA H H 1 8.25 0.01 . 1 . . . . . . . . . 6257 1 188 . 1 1 21 21 ALA HA H 1 4.29 0.01 . 1 . . . . . . . . . 6257 1 189 . 1 1 21 21 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . . 6257 1 190 . 1 1 21 21 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . . 6257 1 191 . 1 1 21 21 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . . 6257 1 192 . 1 1 21 21 ALA CA C 13 53.0 0.1 . 1 . . . . . . . . . 6257 1 193 . 1 1 21 21 ALA CB C 13 19.3 0.1 . 1 . . . . . . . . . 6257 1 194 . 1 1 22 22 GLU H H 1 8.24 0.01 . 1 . . . . . . . . . 6257 1 195 . 1 1 22 22 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . . 6257 1 196 . 1 1 22 22 GLU HB2 H 1 2.01 0.01 . 2 . . . . . . . . . 6257 1 197 . 1 1 22 22 GLU HB3 H 1 2.15 0.01 . 2 . . . . . . . . . 6257 1 198 . 1 1 22 22 GLU HG2 H 1 2.50 0.01 . 1 . . . . . . . . . 6257 1 199 . 1 1 22 22 GLU HG3 H 1 2.50 0.01 . 1 . . . . . . . . . 6257 1 200 . 1 1 22 22 GLU CA C 13 56.0 0.1 . 1 . . . . . . . . . 6257 1 201 . 1 1 22 22 GLU CB C 13 29.0 0.1 . 1 . . . . . . . . . 6257 1 202 . 1 1 22 22 GLU CG C 13 32.75 0.1 . 1 . . . . . . . . . 6257 1 203 . 1 1 23 23 ASP H H 1 8.52 0.01 . 1 . . . . . . . . . 6257 1 204 . 1 1 23 23 ASP HA H 1 4.79 0.01 . 1 . . . . . . . . . 6257 1 205 . 1 1 23 23 ASP HB2 H 1 2.99 0.01 . 2 . . . . . . . . . 6257 1 206 . 1 1 23 23 ASP HB3 H 1 2.87 0.01 . 2 . . . . . . . . . 6257 1 207 . 1 1 23 23 ASP CB C 13 38.2 0.1 . 1 . . . . . . . . . 6257 1 208 . 1 1 24 24 VAL H H 1 8.13 0.01 . 1 . . . . . . . . . 6257 1 209 . 1 1 24 24 VAL HA H 1 4.18 0.01 . 1 . . . . . . . . . 6257 1 210 . 1 1 24 24 VAL HB H 1 2.17 0.01 . 1 . . . . . . . . . 6257 1 211 . 1 1 24 24 VAL HG11 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 212 . 1 1 24 24 VAL HG12 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 213 . 1 1 24 24 VAL HG13 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 214 . 1 1 24 24 VAL HG21 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 215 . 1 1 24 24 VAL HG22 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 216 . 1 1 24 24 VAL HG23 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 217 . 1 1 24 24 VAL CA C 13 62.4 0.1 . 1 . . . . . . . . . 6257 1 218 . 1 1 24 24 VAL CB C 13 32.7 0.1 . 1 . . . . . . . . . 6257 1 219 . 1 1 24 24 VAL CG1 C 13 21.13 0.1 . 2 . . . . . . . . . 6257 1 220 . 1 1 24 24 VAL CG2 C 13 20.45 0.1 . 2 . . . . . . . . . 6257 1 221 . 1 1 25 25 GLY H H 1 8.51 0.01 . 1 . . . . . . . . . 6257 1 222 . 1 1 25 25 GLY HA2 H 1 4.03 0.01 . 1 . . . . . . . . . 6257 1 223 . 1 1 25 25 GLY HA3 H 1 4.03 0.01 . 1 . . . . . . . . . 6257 1 224 . 1 1 25 25 GLY CA C 13 45.27 0.1 . 1 . . . . . . . . . 6257 1 225 . 1 1 26 26 SER H H 1 8.21 0.01 . 1 . . . . . . . . . 6257 1 226 . 1 1 26 26 SER HA H 1 4.52 0.01 . 1 . . . . . . . . . 6257 1 227 . 1 1 26 26 SER HB2 H 1 3.91 0.01 . 1 . . . . . . . . . 6257 1 228 . 1 1 26 26 SER HB3 H 1 3.91 0.01 . 1 . . . . . . . . . 6257 1 229 . 1 1 26 26 SER CB C 13 63.89 0.1 . 1 . . . . . . . . . 6257 1 230 . 1 1 27 27 ASN H H 1 8.42 0.01 . 1 . . . . . . . . . 6257 1 231 . 1 1 27 27 ASN HA H 1 4.77 0.01 . 1 . . . . . . . . . 6257 1 232 . 1 1 27 27 ASN HB2 H 1 2.94 0.01 . 2 . . . . . . . . . 6257 1 233 . 1 1 27 27 ASN HB3 H 1 2.89 0.01 . 2 . . . . . . . . . 6257 1 234 . 1 1 27 27 ASN HD21 H 1 7.66 0.01 . 1 . . . . . . . . . 6257 1 235 . 1 1 27 27 ASN HD22 H 1 6.98 0.01 . 1 . . . . . . . . . 6257 1 236 . 1 1 27 27 ASN CB C 13 38.95 0.1 . 1 . . . . . . . . . 6257 1 237 . 1 1 28 28 LYS H H 1 8.37 0.01 . 1 . . . . . . . . . 6257 1 238 . 1 1 28 28 LYS HA H 1 4.31 0.01 . 1 . . . . . . . . . 6257 1 239 . 1 1 28 28 LYS HB2 H 1 1.80 0.01 . 2 . . . . . . . . . 6257 1 240 . 1 1 28 28 LYS HB3 H 1 1.76 0.01 . 2 . . . . . . . . . 6257 1 241 . 1 1 28 28 LYS HG2 H 1 1.45 0.01 . 5 . . . . . . . . . 6257 1 242 . 1 1 28 28 LYS HG3 H 1 1.39 0.01 . 5 . . . . . . . . . 6257 1 243 . 1 1 28 28 LYS HD2 H 1 1.70 0.01 . 1 . . . . . . . . . 6257 1 244 . 1 1 28 28 LYS HD3 H 1 1.70 0.01 . 1 . . . . . . . . . 6257 1 245 . 1 1 28 28 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . . 6257 1 246 . 1 1 28 28 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . . 6257 1 247 . 1 1 28 28 LYS HZ1 H 1 7.58 0.01 . 5 . . . . . . . . . 6257 1 248 . 1 1 28 28 LYS HZ2 H 1 7.58 0.01 . 5 . . . . . . . . . 6257 1 249 . 1 1 28 28 LYS HZ3 H 1 7.58 0.01 . 5 . . . . . . . . . 6257 1 250 . 1 1 28 28 LYS CA C 13 56.9 0.1 . 1 . . . . . . . . . 6257 1 251 . 1 1 28 28 LYS CB C 13 33.2 0.1 . 1 . . . . . . . . . 6257 1 252 . 1 1 28 28 LYS CG C 13 24.9 0.1 . 1 . . . . . . . . . 6257 1 253 . 1 1 28 28 LYS CD C 13 29.2 0.1 . 1 . . . . . . . . . 6257 1 254 . 1 1 28 28 LYS CE C 13 42.3 0.1 . 1 . . . . . . . . . 6257 1 255 . 1 1 29 29 GLY H H 1 8.41 0.01 . 1 . . . . . . . . . 6257 1 256 . 1 1 29 29 GLY HA2 H 1 3.97 0.01 . 1 . . . . . . . . . 6257 1 257 . 1 1 29 29 GLY HA3 H 1 3.97 0.01 . 1 . . . . . . . . . 6257 1 258 . 1 1 29 29 GLY CA C 13 45.25 0.1 . 1 . . . . . . . . . 6257 1 259 . 1 1 30 30 ALA H H 1 8.08 0.01 . 1 . . . . . . . . . 6257 1 260 . 1 1 30 30 ALA HA H 1 4.38 0.01 . 1 . . . . . . . . . 6257 1 261 . 1 1 30 30 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . . 6257 1 262 . 1 1 30 30 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . . 6257 1 263 . 1 1 30 30 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . . 6257 1 264 . 1 1 30 30 ALA CA C 13 52.65 0.1 . 1 . . . . . . . . . 6257 1 265 . 1 1 30 30 ALA CB C 13 19.55 0.1 . 1 . . . . . . . . . 6257 1 266 . 1 1 31 31 ILE H H 1 8.17 0.01 . 1 . . . . . . . . . 6257 1 267 . 1 1 31 31 ILE HA H 1 4.21 0.01 . 1 . . . . . . . . . 6257 1 268 . 1 1 31 31 ILE HB H 1 1.90 0.01 . 1 . . . . . . . . . 6257 1 269 . 1 1 31 31 ILE HG12 H 1 1.50 0.01 . 2 . . . . . . . . . 6257 1 270 . 1 1 31 31 ILE HG13 H 1 1.19 0.01 . 2 . . . . . . . . . 6257 1 271 . 1 1 31 31 ILE HG21 H 1 0.89 0.01 . 1 . . . . . . . . . 6257 1 272 . 1 1 31 31 ILE HG22 H 1 0.89 0.01 . 1 . . . . . . . . . 6257 1 273 . 1 1 31 31 ILE HG23 H 1 0.89 0.01 . 1 . . . . . . . . . 6257 1 274 . 1 1 31 31 ILE HD11 H 1 0.87 0.01 . 1 . . . . . . . . . 6257 1 275 . 1 1 31 31 ILE HD12 H 1 0.87 0.01 . 1 . . . . . . . . . 6257 1 276 . 1 1 31 31 ILE HD13 H 1 0.87 0.01 . 1 . . . . . . . . . 6257 1 277 . 1 1 31 31 ILE CA C 13 61.25 0.1 . 1 . . . . . . . . . 6257 1 278 . 1 1 31 31 ILE CB C 13 38.6 0.1 . 1 . . . . . . . . . 6257 1 279 . 1 1 31 31 ILE CG1 C 13 27.3 0.1 . 1 . . . . . . . . . 6257 1 280 . 1 1 31 31 ILE CG2 C 13 17.6 0.1 . 1 . . . . . . . . . 6257 1 281 . 1 1 31 31 ILE CD1 C 13 12.8 0.1 . 1 . . . . . . . . . 6257 1 282 . 1 1 32 32 ILE H H 1 8.27 0.01 . 1 . . . . . . . . . 6257 1 283 . 1 1 32 32 ILE HA H 1 4.21 0.01 . 1 . . . . . . . . . 6257 1 284 . 1 1 32 32 ILE HB H 1 1.90 0.01 . 1 . . . . . . . . . 6257 1 285 . 1 1 32 32 ILE HG12 H 1 1.22 0.01 . 1 . . . . . . . . . 6257 1 286 . 1 1 32 32 ILE HG13 H 1 1.22 0.01 . 1 . . . . . . . . . 6257 1 287 . 1 1 32 32 ILE HG21 H 1 0.93 0.01 . 1 . . . . . . . . . 6257 1 288 . 1 1 32 32 ILE HG22 H 1 0.93 0.01 . 1 . . . . . . . . . 6257 1 289 . 1 1 32 32 ILE HG23 H 1 0.93 0.01 . 1 . . . . . . . . . 6257 1 290 . 1 1 32 32 ILE HD11 H 1 0.87 0.01 . 1 . . . . . . . . . 6257 1 291 . 1 1 32 32 ILE HD12 H 1 0.87 0.01 . 1 . . . . . . . . . 6257 1 292 . 1 1 32 32 ILE HD13 H 1 0.87 0.01 . 1 . . . . . . . . . 6257 1 293 . 1 1 32 32 ILE CA C 13 61.25 0.1 . 1 . . . . . . . . . 6257 1 294 . 1 1 32 32 ILE CB C 13 38.6 0.1 . 1 . . . . . . . . . 6257 1 295 . 1 1 32 32 ILE CG1 C 13 27.4 0.1 . 1 . . . . . . . . . 6257 1 296 . 1 1 32 32 ILE CG2 C 13 17.5 0.1 . 1 . . . . . . . . . 6257 1 297 . 1 1 32 32 ILE CD1 C 13 12.8 0.1 . 1 . . . . . . . . . 6257 1 298 . 1 1 33 33 GLY H H 1 8.46 0.01 . 1 . . . . . . . . . 6257 1 299 . 1 1 33 33 GLY HA2 H 1 3.96 0.01 . 1 . . . . . . . . . 6257 1 300 . 1 1 33 33 GLY HA3 H 1 3.96 0.01 . 1 . . . . . . . . . 6257 1 301 . 1 1 33 33 GLY CA C 13 45.25 0.1 . 1 . . . . . . . . . 6257 1 302 . 1 1 34 34 LEU H H 1 8.08 0.01 . 1 . . . . . . . . . 6257 1 303 . 1 1 34 34 LEU HA H 1 4.39 0.01 . 1 . . . . . . . . . 6257 1 304 . 1 1 34 34 LEU HB2 H 1 1.64 0.01 . 1 . . . . . . . . . 6257 1 305 . 1 1 34 34 LEU HB3 H 1 1.64 0.01 . 1 . . . . . . . . . 6257 1 306 . 1 1 34 34 LEU HG H 1 1.52 0.01 . 1 . . . . . . . . . 6257 1 307 . 1 1 34 34 LEU HD11 H 1 0.92 0.01 . 2 . . . . . . . . . 6257 1 308 . 1 1 34 34 LEU HD12 H 1 0.92 0.01 . 2 . . . . . . . . . 6257 1 309 . 1 1 34 34 LEU HD13 H 1 0.92 0.01 . 2 . . . . . . . . . 6257 1 310 . 1 1 34 34 LEU HD21 H 1 0.85 0.01 . 2 . . . . . . . . . 6257 1 311 . 1 1 34 34 LEU HD22 H 1 0.85 0.01 . 2 . . . . . . . . . 6257 1 312 . 1 1 34 34 LEU HD23 H 1 0.85 0.01 . 2 . . . . . . . . . 6257 1 313 . 1 1 34 34 LEU CA C 13 55.3 0.1 . 1 . . . . . . . . . 6257 1 314 . 1 1 34 34 LEU CB C 13 42.8 0.1 . 1 . . . . . . . . . 6257 1 315 . 1 1 34 34 LEU CG C 13 27.2 0.1 . 1 . . . . . . . . . 6257 1 316 . 1 1 34 34 LEU CD1 C 13 24.95 0.1 . 2 . . . . . . . . . 6257 1 317 . 1 1 34 34 LEU CD2 C 13 23.7 0.1 . 2 . . . . . . . . . 6257 1 318 . 1 1 35 35 MET H H 1 8.45 0.01 . 1 . . . . . . . . . 6257 1 319 . 1 1 35 35 MET HA H 1 4.67 0.01 . 1 . . . . . . . . . 6257 1 320 . 1 1 35 35 MET HB2 H 1 2.10 0.01 . 2 . . . . . . . . . 6257 1 321 . 1 1 35 35 MET HB3 H 1 2.04 0.01 . 2 . . . . . . . . . 6257 1 322 . 1 1 35 35 MET HG2 H 1 2.62 0.01 . 2 . . . . . . . . . 6257 1 323 . 1 1 35 35 MET HG3 H 1 2.55 0.01 . 2 . . . . . . . . . 6257 1 324 . 1 1 35 35 MET HE1 H 1 2.09 0.01 . 1 . . . . . . . . . 6257 1 325 . 1 1 35 35 MET HE2 H 1 2.09 0.01 . 1 . . . . . . . . . 6257 1 326 . 1 1 35 35 MET HE3 H 1 2.09 0.01 . 1 . . . . . . . . . 6257 1 327 . 1 1 35 35 MET CB C 13 32.9 0.1 . 1 . . . . . . . . . 6257 1 328 . 1 1 35 35 MET CG C 13 32.1 0.1 . 1 . . . . . . . . . 6257 1 329 . 1 1 35 35 MET CE C 13 17.1 0.1 . 1 . . . . . . . . . 6257 1 330 . 1 1 36 36 VAL H H 1 8.22 0.01 . 1 . . . . . . . . . 6257 1 331 . 1 1 36 36 VAL HA H 1 4.18 0.01 . 1 . . . . . . . . . 6257 1 332 . 1 1 36 36 VAL HB H 1 2.14 0.01 . 1 . . . . . . . . . 6257 1 333 . 1 1 36 36 VAL HG11 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 334 . 1 1 36 36 VAL HG12 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 335 . 1 1 36 36 VAL HG13 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 336 . 1 1 36 36 VAL HG21 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 337 . 1 1 36 36 VAL HG22 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 338 . 1 1 36 36 VAL HG23 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 339 . 1 1 36 36 VAL CA C 13 62.4 0.1 . 1 . . . . . . . . . 6257 1 340 . 1 1 36 36 VAL CB C 13 32.8 0.1 . 1 . . . . . . . . . 6257 1 341 . 1 1 36 36 VAL CG1 C 13 21.13 0.1 . 2 . . . . . . . . . 6257 1 342 . 1 1 36 36 VAL CG2 C 13 20.24 0.1 . 2 . . . . . . . . . 6257 1 343 . 1 1 37 37 GLY H H 1 8.60 0.01 . 1 . . . . . . . . . 6257 1 344 . 1 1 37 37 GLY HA2 H 1 4.02 0.01 . 1 . . . . . . . . . 6257 1 345 . 1 1 37 37 GLY HA3 H 1 4.02 0.01 . 1 . . . . . . . . . 6257 1 346 . 1 1 37 37 GLY CA C 13 45.27 0.1 . 1 . . . . . . . . . 6257 1 347 . 1 1 38 38 GLY H H 1 8.15 0.01 . 1 . . . . . . . . . 6257 1 348 . 1 1 38 38 GLY HA2 H 1 3.98 0.01 . 1 . . . . . . . . . 6257 1 349 . 1 1 38 38 GLY HA3 H 1 3.98 0.01 . 1 . . . . . . . . . 6257 1 350 . 1 1 38 38 GLY CA C 13 45.25 0.1 . 1 . . . . . . . . . 6257 1 351 . 1 1 39 39 VAL H H 1 8.04 0.01 . 1 . . . . . . . . . 6257 1 352 . 1 1 39 39 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . . 6257 1 353 . 1 1 39 39 VAL HB H 1 2.11 0.01 . 1 . . . . . . . . . 6257 1 354 . 1 1 39 39 VAL HG11 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 355 . 1 1 39 39 VAL HG12 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 356 . 1 1 39 39 VAL HG13 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 357 . 1 1 39 39 VAL HG21 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 358 . 1 1 39 39 VAL HG22 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 359 . 1 1 39 39 VAL HG23 H 1 0.98 0.01 . 1 . . . . . . . . . 6257 1 360 . 1 1 39 39 VAL CA C 13 61.55 0.1 . 1 . . . . . . . . . 6257 1 361 . 1 1 39 39 VAL CB C 13 33.0 0.1 . 1 . . . . . . . . . 6257 1 362 . 1 1 39 39 VAL CG1 C 13 21.13 0.1 . 2 . . . . . . . . . 6257 1 363 . 1 1 39 39 VAL CG2 C 13 20.45 0.1 . 2 . . . . . . . . . 6257 1 364 . 1 1 40 40 VAL H H 1 8.39 0.01 . 1 . . . . . . . . . 6257 1 365 . 1 1 40 40 VAL HA H 1 4.26 0.01 . 1 . . . . . . . . . 6257 1 366 . 1 1 40 40 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . . 6257 1 367 . 1 1 40 40 VAL HG11 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 368 . 1 1 40 40 VAL HG12 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 369 . 1 1 40 40 VAL HG13 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 370 . 1 1 40 40 VAL HG21 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 371 . 1 1 40 40 VAL HG22 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 372 . 1 1 40 40 VAL HG23 H 1 0.99 0.01 . 1 . . . . . . . . . 6257 1 373 . 1 1 40 40 VAL CA C 13 61.7 0.1 . 1 . . . . . . . . . 6257 1 374 . 1 1 40 40 VAL CB C 13 32.7 0.1 . 1 . . . . . . . . . 6257 1 375 . 1 1 40 40 VAL CG1 C 13 21.13 0.1 . 2 . . . . . . . . . 6257 1 376 . 1 1 40 40 VAL CG2 C 13 20.24 0.1 . 2 . . . . . . . . . 6257 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 26 6257 1 1 27 6257 1 1 28 6257 1 2 47 6257 1 2 99 6257 1 2 106 6257 1 3 48 6257 1 3 100 6257 1 3 107 6257 1 4 124 6257 1 4 241 6257 1 5 125 6257 1 5 242 6257 1 6 130 6257 1 6 131 6257 1 6 132 6257 1 6 247 6257 1 6 248 6257 1 6 249 6257 1 7 173 6257 1 7 174 6257 1 7 175 6257 1 8 185 6257 1 stop_ save_