data_6554 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6554 _Entry.Title ; Experimental evidence for a reversible alfa to beta transition of Abeta-(1-42) in aqueous media: a step by step conformational analysis pinpoints the location of the beta conformation seeding ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-18 _Entry.Accession_date 2005-03-31 _Entry.Last_release_date 2005-03-31 _Entry.Original_release_date 2005-03-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 S. Tomaselli . . . . 6554 2 V. Esposito . . . . 6554 3 P. Vangone . . . . 6554 4 N. 'van Nuland' . A.J. . . 6554 5 A. Bonvin . M.J.J. . . 6554 6 R. Guerrini . . . . 6554 7 T. Tancredi . . . . 6554 8 P. Temussi . A. . . 6554 9 D. Picone . . . . 6554 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6554 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 6554 '1H chemical shifts' 254 6554 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-17 . original BMRB . 6554 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6554 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 16444756 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The alpha-to-beta Conformational Transition of Alzheimer's Abeta-(1-42) Peptide in Aqueous Media is Reversible: A Step by Step Conformational Analysis Suggests the Location of beta Conformation Seeding. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem. _Citation.Journal_name_full . _Citation.Journal_volume 7 _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 257 _Citation.Page_last 267 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Tomaselli . . . . 6554 1 2 V. Esposito . . . . 6554 1 3 P. Vangone . . . . 6554 1 4 N. 'van Nuland' . A.J. . . 6554 1 5 A. Bonvin . M.J.J. . . 6554 1 6 R. Guerrini . . . . 6554 1 7 T. Tancredi . . . . 6554 1 8 P. Temussi . A. . . 6554 1 9 D. Picone . . . . 6554 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '30 structures' 6554 1 NMR 6554 1 "alzheimer's disease" 6554 1 'amyloid beta peptide' 6554 1 helix-kink-helix 6554 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_amyloid _Assembly.Sf_category assembly _Assembly.Sf_framecode system_amyloid _Assembly.Entry_ID 6554 _Assembly.ID 1 _Assembly.Name "Alzheimer's disease amyloid" _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 6554 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 "Alzheimer's disease amyloid" 1 $amyloid . . . native . . . . . 6554 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 1Z0Q . . . . . . 6554 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID "Alzheimer's disease amyloid" abbreviation 6554 1 "Alzheimer's disease amyloid" system 6554 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_amyloid _Entity.Sf_category entity _Entity.Sf_framecode amyloid _Entity.Entry_ID 6554 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "Alzheimer's disease amyloid" _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 IA ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 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 2.78e-15 . . . . 6554 1 . no BMRB 6257 . Abeta(1-40) . . . . . 95.24 40 100.00 100.00 2.73e-14 . . . . 6554 1 . no PDB 1AMB . 'Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide' . . . . . 66.67 28 100.00 100.00 6.14e-08 . . . . 6554 1 . no PDB 1AMC . 'Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide' . . . . . 66.67 28 100.00 100.00 6.14e-08 . . . . 6554 1 . no PDB 1AML . 'The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)' . . . . . 95.24 40 100.00 100.00 2.73e-14 . . . . 6554 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 ; . . . . . 95.24 40 100.00 100.00 2.73e-14 . . . . 6554 1 . no PDB 1HZ3 . "Alzheimer's Disease Amyloid-Beta Peptide (Residues 10-35)" . . . . . 61.90 26 100.00 100.00 2.46e-06 . . . . 6554 1 . no PDB 1IYT . "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" . . . . . 100.00 42 100.00 100.00 2.78e-15 . . . . 6554 1 . no PDB 1Z0Q . "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" . . . . . 100.00 42 100.00 100.00 2.78e-15 . . . . 6554 1 . no PDB 2BEG . "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" . . . . . 100.00 42 100.00 100.00 2.78e-15 . . . . 6554 1 . no PDB 2G47 . 'Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)' . . . . . 95.24 40 100.00 100.00 2.73e-14 . . . . 6554 1 . no PDB 2OTK . 'Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein' . . . . . 95.24 40 100.00 100.00 2.73e-14 . . . . 6554 1 . no PDB 3BAE . 'Crystal Structure Of Fab Wo2 Bound To The N Terminal Domain Of Amyloid Beta Peptide (1-28)' . . . . . 66.67 28 100.00 100.00 6.14e-08 . . . . 6554 1 . no DBJ BAA22264 . 'amyloid precursor protein [Homo sapiens]' . . . . . 100.00 770 100.00 100.00 1.63e-17 . . . . 6554 1 . no DBJ BAA84580 . 'amyloid precursor protein [Sus scrofa]' . . . . . 100.00 770 100.00 100.00 1.63e-17 . . . . 6554 1 . no DBJ BAD51938 . 'amyloid beta A4 precursor protein [Macaca fascicularis]' . . . . . 100.00 696 100.00 100.00 1.63e-17 . . . . 6554 1 . no DBJ BAE01907 . 'unnamed protein product [Macaca fascicularis]' . . . . . 100.00 751 100.00 100.00 1.63e-17 . . . . 6554 1 . no DBJ BAG10647 . 'amyloid beta A4 protein precursor [synthetic construct]' . . . . . 100.00 770 100.00 100.00 1.63e-17 . . . . 6554 1 . no EMBL CAA30050 . 'amyloid A4 protein [Homo sapiens]' . . . . . 100.00 751 100.00 100.00 1.63e-17 . . . . 6554 1 . no EMBL CAA31830 . 'A4 amyloid protein precursor [Homo sapiens]' . . . . . 100.00 695 100.00 100.00 1.63e-17 . . . . 6554 1 . no EMBL CAA39589 . 'amyloid precursor protein [Bos taurus]' . . . . . 100.00 59 100.00 100.00 7.74e-16 . . . . 6554 1 . no EMBL CAA39590 . 'amyloid precursor protein [Canis familiaris]' . . . . . 100.00 58 100.00 100.00 8.07e-16 . . . . 6554 1 . no EMBL CAA39591 . 'amyloid precursor protein [Cavia sp.]' . . . . . 100.00 58 100.00 100.00 8.07e-16 . . . . 6554 1 . no GenBank AAA35540 . 'amyloid protein' . . . . . 95.24 97 100.00 100.00 8.42e-15 . . . . 6554 1 . no GenBank AAA36829 . 'amyloid b-protein precursor' . . . . . 100.00 695 100.00 100.00 1.63e-17 . . . . 6554 1 . no GenBank AAA51564 . 'amyloid beta protein' . . . . . 71.43 30 100.00 100.00 6.35e-09 . . . . 6554 1 . no GenBank AAA51722 . 'amyloid beta-protein precursor' . . . . . 100.00 412 100.00 100.00 3.22e-17 . . . . 6554 1 . no GenBank AAA51726 . 'beta-amyloid A4' . . . . . 100.00 264 100.00 100.00 1.39e-16 . . . . 6554 1 . no PIR A60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" . . . . . 100.00 57 100.00 100.00 8.56e-16 . . . . 6554 1 . no PIR D60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" . . . . . 100.00 57 100.00 100.00 8.56e-16 . . . . 6554 1 . no PIR E60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" . . . . . 100.00 57 100.00 100.00 8.56e-16 . . . . 6554 1 . no PIR G60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" . . . . . 100.00 57 100.00 100.00 8.56e-16 . . . . 6554 1 . no PIR PQ0438 . "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" . . . . . 100.00 82 100.00 100.00 5.32e-16 . . . . 6554 1 . no PRF 1303338A . 'amyloid A4 protein precursor' . . . . . 100.00 695 100.00 100.00 1.63e-17 . . . . 6554 1 . no PRF 1403400A . 'amyloid protein A4' . . . . . 100.00 751 100.00 100.00 1.63e-17 . . . . 6554 1 . no PRF 1405204A . 'amyloid protein' . . . . . 100.00 42 100.00 100.00 2.78e-15 . . . . 6554 1 . no PRF 1507304A . 'beta amyloid peptide precursor' . . . . . 100.00 412 100.00 100.00 3.22e-17 . . . . 6554 1 . no PRF 1507304B . 'beta amyloid peptide precursor' . . . . . 100.00 574 100.00 100.00 4.58e-17 . . . . 6554 1 . no REF NP_000475 . 'amyloid beta A4 protein precursor, isoform a [Homo sapiens]' . . . . . 100.00 770 100.00 100.00 1.63e-17 . . . . 6554 1 . no REF NP_001006601 . 'amyloid beta A4 protein [Canis lupus familiaris]' . . . . . 100.00 770 100.00 100.00 1.63e-17 . . . . 6554 1 . no REF NP_001013036 . 'amyloid beta A4 protein [Pan troglodytes]' . . . . . 100.00 770 100.00 100.00 1.63e-17 . . . . 6554 1 . no REF NP_001070264 . 'amyloid beta A4 protein [Bos taurus]' . . . . . 100.00 695 100.00 100.00 1.63e-17 . . . . 6554 1 . no REF NP_958816 . 'amyloid beta A4 protein precursor, isoform b [Homo sapiens]' . . . . . 100.00 751 100.00 100.00 1.63e-17 . . . . 6554 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 1.63e-17 . . . . 6554 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 1.63e-17 . . . . 6554 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 1.63e-17 . . . . 6554 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 7.74e-16 . . . . 6554 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 8.07e-16 . . . . 6554 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID "Alzheimer's disease amyloid" abbreviation 6554 1 "Alzheimer's disease amyloid" common 6554 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 . 6554 1 2 . ALA . 6554 1 3 . GLU . 6554 1 4 . PHE . 6554 1 5 . ARG . 6554 1 6 . HIS . 6554 1 7 . ASP . 6554 1 8 . SER . 6554 1 9 . GLY . 6554 1 10 . TYR . 6554 1 11 . GLU . 6554 1 12 . VAL . 6554 1 13 . HIS . 6554 1 14 . HIS . 6554 1 15 . GLN . 6554 1 16 . LYS . 6554 1 17 . LEU . 6554 1 18 . VAL . 6554 1 19 . PHE . 6554 1 20 . PHE . 6554 1 21 . ALA . 6554 1 22 . GLU . 6554 1 23 . ASP . 6554 1 24 . VAL . 6554 1 25 . GLY . 6554 1 26 . SER . 6554 1 27 . ASN . 6554 1 28 . LYS . 6554 1 29 . GLY . 6554 1 30 . ALA . 6554 1 31 . ILE . 6554 1 32 . ILE . 6554 1 33 . GLY . 6554 1 34 . LEU . 6554 1 35 . MET . 6554 1 36 . VAL . 6554 1 37 . GLY . 6554 1 38 . GLY . 6554 1 39 . VAL . 6554 1 40 . VAL . 6554 1 41 . ILE . 6554 1 42 . ALA . 6554 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 6554 1 . ALA 2 2 6554 1 . GLU 3 3 6554 1 . PHE 4 4 6554 1 . ARG 5 5 6554 1 . HIS 6 6 6554 1 . ASP 7 7 6554 1 . SER 8 8 6554 1 . GLY 9 9 6554 1 . TYR 10 10 6554 1 . GLU 11 11 6554 1 . VAL 12 12 6554 1 . HIS 13 13 6554 1 . HIS 14 14 6554 1 . GLN 15 15 6554 1 . LYS 16 16 6554 1 . LEU 17 17 6554 1 . VAL 18 18 6554 1 . PHE 19 19 6554 1 . PHE 20 20 6554 1 . ALA 21 21 6554 1 . GLU 22 22 6554 1 . ASP 23 23 6554 1 . VAL 24 24 6554 1 . GLY 25 25 6554 1 . SER 26 26 6554 1 . ASN 27 27 6554 1 . LYS 28 28 6554 1 . GLY 29 29 6554 1 . ALA 30 30 6554 1 . ILE 31 31 6554 1 . ILE 32 32 6554 1 . GLY 33 33 6554 1 . LEU 34 34 6554 1 . MET 35 35 6554 1 . VAL 36 36 6554 1 . GLY 37 37 6554 1 . GLY 38 38 6554 1 . VAL 39 39 6554 1 . VAL 40 40 6554 1 . ILE 41 41 6554 1 . ALA 42 42 6554 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 6554 _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 $amyloid . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6554 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 6554 _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 $amyloid . 'chemical synthesis' . . . . . . . . . . . . . . . . 6554 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6554 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The protein was pretreated with TFA.' _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 "Alzheimer's disease amyloid" . . . 1 $amyloid . . 2 . . mM . . . . 6554 1 2 hexafluoroisopropanol-d2 . . . . . . . 30 . . % . . . . 6554 1 3 H2O . . . . . . . 70 . . % . . . . 6554 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6554 _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 pressure 1 . atm 6554 1 temperature 300 . K 6554 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6554 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 1.5 _Software.DOI . _Software.Details delaglio loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 6554 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6554 _Software.ID 2 _Software.Type . _Software.Name DYANA _Software.Version 1.5 _Software.DOI . _Software.Details Guntert loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 6554 2 . 'structure solution' 6554 2 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6554 _Software.ID 3 _Software.Type . _Software.Name XWINNMR _Software.Version 3.0 _Software.DOI . _Software.Details bruker loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 6554 3 stop_ save_ save_nmrview _Software.Sf_category software _Software.Sf_framecode nmrview _Software.Entry_ID 6554 _Software.ID 4 _Software.Type . _Software.Name nmrview _Software.Version 5.0.4 _Software.DOI . _Software.Details johnson loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 6554 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6554 _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 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6554 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6554 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 6554 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6554 _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_1 Bruker AVANCE . 750 . . . 6554 1 2 NMR_spectrometer_2 Bruker . . 600 . . . 6554 1 3 NMR_spectrometer_3 Bruker . . 500 . . . 6554 1 4 NMR_spectrometer_4 Bruker . . 400 . . . 6554 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 6554 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6554 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6554 1 3 13C-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6554 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 6554 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 HFIP carbon . . . . ppm 71 . . 1.0 . . . . . 6554 1 H 1 HFIP protons . . . . ppm 3.88 . . 1.0 . . . . . 6554 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6554 _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 $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D TOCSY' 1 $sample_1 . 6554 1 2 '2D NOESY' 1 $sample_1 . 6554 1 3 13C-HSQC 1 $sample_1 . 6554 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4.620 . . 1 . . . . . 1 ASP HA . 6554 1 2 . 1 . 1 1 1 ASP HB2 H 1 3.410 . . 2 . . . . . 1 ASP HB2 . 6554 1 3 . 1 . 1 2 2 ALA H H 1 9.003 . . 1 . . . . . 2 ALA H . 6554 1 4 . 1 . 1 2 2 ALA HA H 1 4.560 . . 1 . . . . . 2 ALA HA . 6554 1 5 . 1 . 1 2 2 ALA HB1 H 1 1.652 . . 1 . . . . . 2 ALA HB1 . 6554 1 6 . 1 . 1 2 2 ALA HB2 H 1 1.652 . . 1 . . . . . 2 ALA HB2 . 6554 1 7 . 1 . 1 2 2 ALA HB3 H 1 1.652 . . 1 . . . . . 2 ALA HB3 . 6554 1 8 . 1 . 1 3 3 GLU H H 1 8.465 . . 1 . . . . . 3 GLU H . 6554 1 9 . 1 . 1 3 3 GLU HA H 1 4.356 . . 1 . . . . . 3 GLU HA . 6554 1 10 . 1 . 1 3 3 GLU HB2 H 1 2.277 . . 2 . . . . . 3 GLU HB2 . 6554 1 11 . 1 . 1 3 3 GLU HB3 H 1 2.322 . . 2 . . . . . 3 GLU HB3 . 6554 1 12 . 1 . 1 3 3 GLU HG2 H 1 2.688 . . 2 . . . . . 3 GLU HG2 . 6554 1 13 . 1 . 1 3 3 GLU CA C 13 58.381 . . 1 . . . . . 3 GLU CA . 6554 1 14 . 1 . 1 4 4 PHE H H 1 8.163 . . 1 . . . . . 4 PHE H . 6554 1 15 . 1 . 1 4 4 PHE HA H 1 4.759 . . 1 . . . . . 4 PHE HA . 6554 1 16 . 1 . 1 4 4 PHE HB2 H 1 3.390 . . 2 . . . . . 4 PHE HB2 . 6554 1 17 . 1 . 1 4 4 PHE HD1 H 1 7.468 . . 3 . . . . . 4 PHE HD1 . 6554 1 18 . 1 . 1 4 4 PHE HE1 H 1 7.570 . . 3 . . . . . 4 PHE HE1 . 6554 1 19 . 1 . 1 4 4 PHE CA C 13 58.362 . . 1 . . . . . 4 PHE CA . 6554 1 20 . 1 . 1 5 5 ARG H H 1 8.225 . . 1 . . . . . 5 ARG H . 6554 1 21 . 1 . 1 5 5 ARG HA H 1 4.328 . . 1 . . . . . 5 ARG HA . 6554 1 22 . 1 . 1 5 5 ARG HB2 H 1 2.194 . . 2 . . . . . 5 ARG HB2 . 6554 1 23 . 1 . 1 5 5 ARG HB3 H 1 2.152 . . 2 . . . . . 5 ARG HB3 . 6554 1 24 . 1 . 1 5 5 ARG HG2 H 1 1.904 . . 2 . . . . . 5 ARG HG2 . 6554 1 25 . 1 . 1 5 5 ARG HG3 H 1 1.723 . . 2 . . . . . 5 ARG HG3 . 6554 1 26 . 1 . 1 5 5 ARG HD2 H 1 0.000 . . 2 . . . . . 5 ARG HD2 . 6554 1 27 . 1 . 1 5 5 ARG HE H 1 7.430 . . 1 . . . . . 5 ARG HE . 6554 1 28 . 1 . 1 6 6 HIS H H 1 8.601 . . 1 . . . . . 6 HIS H . 6554 1 29 . 1 . 1 6 6 HIS HA H 1 4.822 . . 1 . . . . . 6 HIS HA . 6554 1 30 . 1 . 1 6 6 HIS HB2 H 1 3.573 . . 2 . . . . . 6 HIS HB2 . 6554 1 31 . 1 . 1 6 6 HIS HB3 H 1 3.498 . . 2 . . . . . 6 HIS HB3 . 6554 1 32 . 1 . 1 6 6 HIS HD2 H 1 7.526 . . 1 . . . . . 6 HIS HD2 . 6554 1 33 . 1 . 1 6 6 HIS CA C 13 55.972 . . 1 . . . . . 6 HIS CA . 6554 1 34 . 1 . 1 7 7 ASP H H 1 8.718 . . 1 . . . . . 7 ASP H . 6554 1 35 . 1 . 1 7 7 ASP HA H 1 4.971 . . 1 . . . . . 7 ASP HA . 6554 1 36 . 1 . 1 7 7 ASP HB2 H 1 3.205 . . 2 . . . . . 7 ASP HB2 . 6554 1 37 . 1 . 1 7 7 ASP CA C 13 53.274 . . 1 . . . . . 7 ASP CA . 6554 1 38 . 1 . 1 8 8 SER H H 1 8.554 . . 1 . . . . . 8 SER H . 6554 1 39 . 1 . 1 8 8 SER HA H 1 4.554 . . 1 . . . . . 8 SER HA . 6554 1 40 . 1 . 1 8 8 SER HB2 H 1 4.081 . . 2 . . . . . 8 SER HB2 . 6554 1 41 . 1 . 1 8 8 SER HB3 H 1 4.154 . . 2 . . . . . 8 SER HB3 . 6554 1 42 . 1 . 1 8 8 SER CA C 13 59.764 . . 1 . . . . . 8 SER CA . 6554 1 43 . 1 . 1 10 10 TYR H H 1 8.231 . . 1 . . . . . 10 TYR H . 6554 1 44 . 1 . 1 10 10 TYR HA H 1 4.508 . . 1 . . . . . 10 TYR HA . 6554 1 45 . 1 . 1 10 10 TYR HB2 H 1 3.372 . . 2 . . . . . 10 TYR HB2 . 6554 1 46 . 1 . 1 10 10 TYR HD1 H 1 7.322 . . 3 . . . . . 10 TYR HD1 . 6554 1 47 . 1 . 1 10 10 TYR HE1 H 1 7.000 . . 3 . . . . . 10 TYR HE1 . 6554 1 48 . 1 . 1 10 10 TYR CA C 13 60.441 . . 1 . . . . . 10 TYR CA . 6554 1 49 . 1 . 1 11 11 GLU H H 1 8.599 . . 1 . . . . . 11 GLU H . 6554 1 50 . 1 . 1 11 11 GLU HA H 1 4.352 . . 1 . . . . . 11 GLU HA . 6554 1 51 . 1 . 1 11 11 GLU HB2 H 1 2.065 . . 2 . . . . . 11 GLU HB2 . 6554 1 52 . 1 . 1 11 11 GLU HB3 H 1 2.102 . . 2 . . . . . 11 GLU HB3 . 6554 1 53 . 1 . 1 11 11 GLU HG2 H 1 3.431 . . 2 . . . . . 11 GLU HG2 . 6554 1 54 . 1 . 1 11 11 GLU CA C 13 57.965 . . 1 . . . . . 11 GLU CA . 6554 1 55 . 1 . 1 12 12 VAL H H 1 8.573 . . 1 . . . . . 12 VAL H . 6554 1 56 . 1 . 1 12 12 VAL HA H 1 4.008 . . 1 . . . . . 12 VAL HA . 6554 1 57 . 1 . 1 12 12 VAL HB H 1 2.333 . . 1 . . . . . 12 VAL HB . 6554 1 58 . 1 . 1 12 12 VAL HG11 H 1 1.300 . . 2 . . . . . 12 VAL HG11 . 6554 1 59 . 1 . 1 12 12 VAL HG12 H 1 1.300 . . 2 . . . . . 12 VAL HG12 . 6554 1 60 . 1 . 1 12 12 VAL HG13 H 1 1.300 . . 2 . . . . . 12 VAL HG13 . 6554 1 61 . 1 . 1 12 12 VAL HG21 H 1 1.137 . . 2 . . . . . 12 VAL HG21 . 6554 1 62 . 1 . 1 12 12 VAL HG22 H 1 1.137 . . 2 . . . . . 12 VAL HG22 . 6554 1 63 . 1 . 1 12 12 VAL HG23 H 1 1.137 . . 2 . . . . . 12 VAL HG23 . 6554 1 64 . 1 . 1 12 12 VAL CA C 13 65.387 . . 1 . . . . . 12 VAL CA . 6554 1 65 . 1 . 1 13 13 HIS H H 1 8.204 . . 1 . . . . . 13 HIS H . 6554 1 66 . 1 . 1 13 13 HIS HA H 1 4.530 . . 1 . . . . . 13 HIS HA . 6554 1 67 . 1 . 1 13 13 HIS HB2 H 1 0.000 . . 2 . . . . . 13 HIS HB2 . 6554 1 68 . 1 . 1 13 13 HIS HB3 H 1 3.480 . . 2 . . . . . 13 HIS HB3 . 6554 1 69 . 1 . 1 13 13 HIS HD2 H 1 7.430 . . 1 . . . . . 13 HIS HD2 . 6554 1 70 . 1 . 1 13 13 HIS CA C 13 57.306 . . 1 . . . . . 13 HIS CA . 6554 1 71 . 1 . 1 14 14 HIS H H 1 8.628 . . 1 . . . . . 14 HIS H . 6554 1 72 . 1 . 1 14 14 HIS HA H 1 4.489 . . 1 . . . . . 14 HIS HA . 6554 1 73 . 1 . 1 14 14 HIS HB2 H 1 3.344 . . 2 . . . . . 14 HIS HB2 . 6554 1 74 . 1 . 1 14 14 HIS HB3 H 1 3.533 . . 2 . . . . . 14 HIS HB3 . 6554 1 75 . 1 . 1 14 14 HIS HD2 H 1 7.416 . . 1 . . . . . 14 HIS HD2 . 6554 1 76 . 1 . 1 14 14 HIS CA C 13 56.529 . . 1 . . . . . 14 HIS CA . 6554 1 77 . 1 . 1 15 15 GLN H H 1 8.533 . . 1 . . . . . 15 GLN H . 6554 1 78 . 1 . 1 15 15 GLN HA H 1 4.199 . . 1 . . . . . 15 GLN HA . 6554 1 79 . 1 . 1 15 15 GLN HB2 H 1 2.382 . . 2 . . . . . 15 GLN HB2 . 6554 1 80 . 1 . 1 15 15 GLN HB3 H 1 2.477 . . 2 . . . . . 15 GLN HB3 . 6554 1 81 . 1 . 1 15 15 GLN HG2 H 1 2.580 . . 2 . . . . . 15 GLN HG2 . 6554 1 82 . 1 . 1 15 15 GLN HE21 H 1 6.610 . . 1 . . . . . 15 GLN HE21 . 6554 1 83 . 1 . 1 15 15 GLN HE22 H 1 6.720 . . 1 . . . . . 15 GLN HE22 . 6554 1 84 . 1 . 1 15 15 GLN CA C 13 57.704 . . 1 . . . . . 15 GLN CA . 6554 1 85 . 1 . 1 16 16 LYS H H 1 8.243 . . 1 . . . . . 16 LYS H . 6554 1 86 . 1 . 1 16 16 LYS HA H 1 4.351 . . 1 . . . . . 16 LYS HA . 6554 1 87 . 1 . 1 16 16 LYS HB2 H 1 2.098 . . 2 . . . . . 16 LYS HB2 . 6554 1 88 . 1 . 1 16 16 LYS HB3 H 1 2.050 . . 2 . . . . . 16 LYS HB3 . 6554 1 89 . 1 . 1 16 16 LYS HG2 H 1 1.902 . . 2 . . . . . 16 LYS HG2 . 6554 1 90 . 1 . 1 16 16 LYS HG3 H 1 1.832 . . 2 . . . . . 16 LYS HG3 . 6554 1 91 . 1 . 1 16 16 LYS HE2 H 1 3.428 . . 2 . . . . . 16 LYS HE2 . 6554 1 92 . 1 . 1 16 16 LYS HZ1 H 1 7.414 . . 1 . . . . . 16 LYS HZ1 . 6554 1 93 . 1 . 1 16 16 LYS HZ2 H 1 7.414 . . 1 . . . . . 16 LYS HZ2 . 6554 1 94 . 1 . 1 16 16 LYS HZ3 H 1 7.414 . . 1 . . . . . 16 LYS HZ3 . 6554 1 95 . 1 . 1 17 17 LEU H H 1 7.812 . . 1 . . . . . 17 LEU H . 6554 1 96 . 1 . 1 17 17 LEU HA H 1 4.481 . . 1 . . . . . 17 LEU HA . 6554 1 97 . 1 . 1 17 17 LEU HB2 H 1 1.967 . . 2 . . . . . 17 LEU HB2 . 6554 1 98 . 1 . 1 17 17 LEU HB3 H 1 1.927 . . 2 . . . . . 17 LEU HB3 . 6554 1 99 . 1 . 1 17 17 LEU HG H 1 1.800 . . 1 . . . . . 17 LEU HG . 6554 1 100 . 1 . 1 17 17 LEU HD11 H 1 1.113 . . 1 . . . . . 17 LEU HD11 . 6554 1 101 . 1 . 1 17 17 LEU HD12 H 1 1.113 . . 1 . . . . . 17 LEU HD12 . 6554 1 102 . 1 . 1 17 17 LEU HD13 H 1 1.113 . . 1 . . . . . 17 LEU HD13 . 6554 1 103 . 1 . 1 17 17 LEU HD21 H 1 1.154 . . 1 . . . . . 17 LEU HD21 . 6554 1 104 . 1 . 1 17 17 LEU HD22 H 1 1.154 . . 1 . . . . . 17 LEU HD22 . 6554 1 105 . 1 . 1 17 17 LEU HD23 H 1 1.154 . . 1 . . . . . 17 LEU HD23 . 6554 1 106 . 1 . 1 17 17 LEU CA C 13 58.525 . . 1 . . . . . 17 LEU CA . 6554 1 107 . 1 . 1 18 18 VAL H H 1 7.965 . . 1 . . . . . 18 VAL H . 6554 1 108 . 1 . 1 18 18 VAL HA H 1 3.853 . . 1 . . . . . 18 VAL HA . 6554 1 109 . 1 . 1 18 18 VAL HB H 1 2.278 . . 1 . . . . . 18 VAL HB . 6554 1 110 . 1 . 1 18 18 VAL HG21 H 1 1.103 . . 4 . . . . . 18 VAL HG21 . 6554 1 111 . 1 . 1 18 18 VAL HG22 H 1 1.103 . . 4 . . . . . 18 VAL HG22 . 6554 1 112 . 1 . 1 18 18 VAL HG23 H 1 1.103 . . 4 . . . . . 18 VAL HG23 . 6554 1 113 . 1 . 1 18 18 VAL CA C 13 65.647 . . 1 . . . . . 18 VAL CA . 6554 1 114 . 1 . 1 19 19 PHE H H 1 8.277 . . 1 . . . . . 19 PHE H . 6554 1 115 . 1 . 1 19 19 PHE HA H 1 4.626 . . 1 . . . . . 19 PHE HA . 6554 1 116 . 1 . 1 19 19 PHE HB2 H 1 3.390 . . 2 . . . . . 19 PHE HB2 . 6554 1 117 . 1 . 1 19 19 PHE HB3 H 1 3.423 . . 2 . . . . . 19 PHE HB3 . 6554 1 118 . 1 . 1 19 19 PHE HD1 H 1 7.431 . . 3 . . . . . 19 PHE HD1 . 6554 1 119 . 1 . 1 19 19 PHE HE1 H 1 7.519 . . 3 . . . . . 19 PHE HE1 . 6554 1 120 . 1 . 1 19 19 PHE CA C 13 59.326 . . 1 . . . . . 19 PHE CA . 6554 1 121 . 1 . 1 20 20 PHE H H 1 8.687 . . 1 . . . . . 20 PHE H . 6554 1 122 . 1 . 1 20 20 PHE HA H 1 4.512 . . 1 . . . . . 20 PHE HA . 6554 1 123 . 1 . 1 20 20 PHE HB2 H 1 3.541 . . 2 . . . . . 20 PHE HB2 . 6554 1 124 . 1 . 1 20 20 PHE HB3 H 1 3.483 . . 2 . . . . . 20 PHE HB3 . 6554 1 125 . 1 . 1 20 20 PHE HD1 H 1 7.487 . . 3 . . . . . 20 PHE HD1 . 6554 1 126 . 1 . 1 20 20 PHE CA C 13 57.180 . . 1 . . . . . 20 PHE CA . 6554 1 127 . 1 . 1 21 21 ALA H H 1 9.099 . . 1 . . . . . 21 ALA H . 6554 1 128 . 1 . 1 21 21 ALA HA H 1 4.169 . . 1 . . . . . 21 ALA HA . 6554 1 129 . 1 . 1 21 21 ALA HB1 H 1 1.780 . . 1 . . . . . 21 ALA HB1 . 6554 1 130 . 1 . 1 21 21 ALA HB2 H 1 1.780 . . 1 . . . . . 21 ALA HB2 . 6554 1 131 . 1 . 1 21 21 ALA HB3 H 1 1.780 . . 1 . . . . . 21 ALA HB3 . 6554 1 132 . 1 . 1 21 21 ALA CA C 13 54.412 . . 1 . . . . . 21 ALA CA . 6554 1 133 . 1 . 1 22 22 GLU H H 1 8.702 . . 1 . . . . . 22 GLU H . 6554 1 134 . 1 . 1 22 22 GLU HA H 1 4.365 . . 1 . . . . . 22 GLU HA . 6554 1 135 . 1 . 1 22 22 GLU HB2 H 1 2.448 . . 2 . . . . . 22 GLU HB2 . 6554 1 136 . 1 . 1 22 22 GLU HB3 H 1 2.362 . . 2 . . . . . 22 GLU HB3 . 6554 1 137 . 1 . 1 22 22 GLU HG2 H 1 2.893 . . 2 . . . . . 22 GLU HG2 . 6554 1 138 . 1 . 1 22 22 GLU HG3 H 1 2.737 . . 2 . . . . . 22 GLU HG3 . 6554 1 139 . 1 . 1 23 23 ASP H H 1 8.453 . . 1 . . . . . 23 ASP H . 6554 1 140 . 1 . 1 23 23 ASP HA H 1 4.770 . . 1 . . . . . 23 ASP HA . 6554 1 141 . 1 . 1 23 23 ASP HB2 H 1 3.060 . . 2 . . . . . 23 ASP HB2 . 6554 1 142 . 1 . 1 23 23 ASP CA C 13 54.539 . . 1 . . . . . 23 ASP CA . 6554 1 143 . 1 . 1 24 24 VAL H H 1 8.447 . . 1 . . . . . 24 VAL H . 6554 1 144 . 1 . 1 24 24 VAL HA H 1 3.946 . . 1 . . . . . 24 VAL HA . 6554 1 145 . 1 . 1 24 24 VAL HB H 1 2.105 . . 1 . . . . . 24 VAL HB . 6554 1 146 . 1 . 1 24 24 VAL HG11 H 1 0.916 . . 2 . . . . . 24 VAL HG11 . 6554 1 147 . 1 . 1 24 24 VAL HG12 H 1 0.916 . . 2 . . . . . 24 VAL HG12 . 6554 1 148 . 1 . 1 24 24 VAL HG13 H 1 0.916 . . 2 . . . . . 24 VAL HG13 . 6554 1 149 . 1 . 1 24 24 VAL HG21 H 1 1.037 . . 2 . . . . . 24 VAL HG21 . 6554 1 150 . 1 . 1 24 24 VAL HG22 H 1 1.037 . . 2 . . . . . 24 VAL HG22 . 6554 1 151 . 1 . 1 24 24 VAL HG23 H 1 1.037 . . 2 . . . . . 24 VAL HG23 . 6554 1 152 . 1 . 1 24 24 VAL CA C 13 64.736 . . 1 . . . . . 24 VAL CA . 6554 1 153 . 1 . 1 25 25 GLY H H 1 8.432 . . 1 . . . . . 25 GLY H . 6554 1 154 . 1 . 1 25 25 GLY HA2 H 1 4.083 . . 2 . . . . . 25 GLY HA2 . 6554 1 155 . 1 . 1 25 25 GLY CA C 13 45.368 . . 1 . . . . . 25 GLY CA . 6554 1 156 . 1 . 1 26 26 SER H H 1 8.084 . . 1 . . . . . 26 SER H . 6554 1 157 . 1 . 1 26 26 SER HA H 1 4.655 . . 1 . . . . . 26 SER HA . 6554 1 158 . 1 . 1 26 26 SER HB2 H 1 4.228 . . 2 . . . . . 26 SER HB2 . 6554 1 159 . 1 . 1 26 26 SER HB3 H 1 4.277 . . 2 . . . . . 26 SER HB3 . 6554 1 160 . 1 . 1 26 26 SER CA C 13 58.667 . . 1 . . . . . 26 SER CA . 6554 1 161 . 1 . 1 27 27 ASN H H 1 8.205 . . 1 . . . . . 27 ASN H . 6554 1 162 . 1 . 1 27 27 ASN HA H 1 5.059 . . 1 . . . . . 27 ASN HA . 6554 1 163 . 1 . 1 27 27 ASN HB2 H 1 3.082 . . 2 . . . . . 27 ASN HB2 . 6554 1 164 . 1 . 1 27 27 ASN HB3 H 1 3.178 . . 2 . . . . . 27 ASN HB3 . 6554 1 165 . 1 . 1 27 27 ASN HD21 H 1 7.567 . . 1 . . . . . 27 ASN HD21 . 6554 1 166 . 1 . 1 27 27 ASN HD22 H 1 6.808 . . 1 . . . . . 27 ASN HD22 . 6554 1 167 . 1 . 1 28 28 LYS H H 1 8.381 . . 1 . . . . . 28 LYS H . 6554 1 168 . 1 . 1 28 28 LYS HA H 1 4.372 . . 1 . . . . . 28 LYS HA . 6554 1 169 . 1 . 1 28 28 LYS HB2 H 1 2.135 . . 2 . . . . . 28 LYS HB2 . 6554 1 170 . 1 . 1 28 28 LYS HB3 H 1 2.166 . . 2 . . . . . 28 LYS HB3 . 6554 1 171 . 1 . 1 28 28 LYS HD2 H 1 1.804 . . 2 . . . . . 28 LYS HD2 . 6554 1 172 . 1 . 1 28 28 LYS HE2 H 1 3.178 . . 2 . . . . . 28 LYS HE2 . 6554 1 173 . 1 . 1 28 28 LYS HZ1 H 1 7.490 . . 1 . . . . . 28 LYS HZ1 . 6554 1 174 . 1 . 1 28 28 LYS HZ2 H 1 7.490 . . 1 . . . . . 28 LYS HZ2 . 6554 1 175 . 1 . 1 28 28 LYS HZ3 H 1 7.490 . . 1 . . . . . 28 LYS HZ3 . 6554 1 176 . 1 . 1 29 29 GLY H H 1 8.492 . . 1 . . . . . 29 GLY H . 6554 1 177 . 1 . 1 29 29 GLY HA2 H 1 4.098 . . 2 . . . . . 29 GLY HA2 . 6554 1 178 . 1 . 1 30 30 ALA H H 1 7.910 . . 1 . . . . . 30 ALA H . 6554 1 179 . 1 . 1 30 30 ALA HA H 1 4.487 . . 1 . . . . . 30 ALA HA . 6554 1 180 . 1 . 1 30 30 ALA HB1 H 1 1.737 . . 1 . . . . . 30 ALA HB1 . 6554 1 181 . 1 . 1 30 30 ALA HB2 H 1 1.737 . . 1 . . . . . 30 ALA HB2 . 6554 1 182 . 1 . 1 30 30 ALA HB3 H 1 1.737 . . 1 . . . . . 30 ALA HB3 . 6554 1 183 . 1 . 1 30 30 ALA CA C 13 53.427 . . 1 . . . . . 30 ALA CA . 6554 1 184 . 1 . 1 31 31 ILE H H 1 7.777 . . 1 . . . . . 31 ILE H . 6554 1 185 . 1 . 1 31 31 ILE HA H 1 4.151 . . 1 . . . . . 31 ILE HA . 6554 1 186 . 1 . 1 31 31 ILE HB H 1 2.231 . . 1 . . . . . 31 ILE HB . 6554 1 187 . 1 . 1 31 31 ILE HG12 H 1 1.521 . . 1 . . . . . 31 ILE HG12 . 6554 1 188 . 1 . 1 31 31 ILE HG13 H 1 0.000 . . 1 . . . . . 31 ILE HG13 . 6554 1 189 . 1 . 1 31 31 ILE HG21 H 1 1.221 . . 1 . . . . . 31 ILE HG21 . 6554 1 190 . 1 . 1 31 31 ILE HG22 H 1 1.221 . . 1 . . . . . 31 ILE HG22 . 6554 1 191 . 1 . 1 31 31 ILE HG23 H 1 1.221 . . 1 . . . . . 31 ILE HG23 . 6554 1 192 . 1 . 1 31 31 ILE HD11 H 1 1.130 . . 1 . . . . . 31 ILE HD11 . 6554 1 193 . 1 . 1 31 31 ILE HD12 H 1 1.130 . . 1 . . . . . 31 ILE HD12 . 6554 1 194 . 1 . 1 31 31 ILE HD13 H 1 1.130 . . 1 . . . . . 31 ILE HD13 . 6554 1 195 . 1 . 1 31 31 ILE CA C 13 62.846 . . 1 . . . . . 31 ILE CA . 6554 1 196 . 1 . 1 32 32 ILE H H 1 8.032 . . 1 . . . . . 32 ILE H . 6554 1 197 . 1 . 1 32 32 ILE HA H 1 4.070 . . 1 . . . . . 32 ILE HA . 6554 1 198 . 1 . 1 32 32 ILE HB H 1 2.155 . . 1 . . . . . 32 ILE HB . 6554 1 199 . 1 . 1 32 32 ILE HG12 H 1 1.483 . . 1 . . . . . 32 ILE HG12 . 6554 1 200 . 1 . 1 32 32 ILE HG13 H 1 1.900 . . 1 . . . . . 32 ILE HG13 . 6554 1 201 . 1 . 1 32 32 ILE HG21 H 1 1.176 . . 1 . . . . . 32 ILE HG21 . 6554 1 202 . 1 . 1 32 32 ILE HG22 H 1 1.176 . . 1 . . . . . 32 ILE HG22 . 6554 1 203 . 1 . 1 32 32 ILE HG23 H 1 1.176 . . 1 . . . . . 32 ILE HG23 . 6554 1 204 . 1 . 1 32 32 ILE HD11 H 1 1.110 . . 1 . . . . . 32 ILE HD11 . 6554 1 205 . 1 . 1 32 32 ILE HD12 H 1 1.110 . . 1 . . . . . 32 ILE HD12 . 6554 1 206 . 1 . 1 32 32 ILE HD13 H 1 1.110 . . 1 . . . . . 32 ILE HD13 . 6554 1 207 . 1 . 1 32 32 ILE CA C 13 63.668 . . 1 . . . . . 32 ILE CA . 6554 1 208 . 1 . 1 33 33 GLY H H 1 8.087 . . 1 . . . . . 33 GLY H . 6554 1 209 . 1 . 1 33 33 GLY HA2 H 1 4.065 . . 2 . . . . . 33 GLY HA2 . 6554 1 210 . 1 . 1 34 34 LEU H H 1 8.101 . . 1 . . . . . 34 LEU H . 6554 1 211 . 1 . 1 34 34 LEU HA H 1 4.453 . . 1 . . . . . 34 LEU HA . 6554 1 212 . 1 . 1 34 34 LEU HB2 H 1 1.855 . . 2 . . . . . 34 LEU HB2 . 6554 1 213 . 1 . 1 34 34 LEU HB3 H 1 2.223 . . 2 . . . . . 34 LEU HB3 . 6554 1 214 . 1 . 1 34 34 LEU HG H 1 2.034 . . 1 . . . . . 34 LEU HG . 6554 1 215 . 1 . 1 34 34 LEU HD11 H 1 1.110 . . 2 . . . . . 34 LEU HD11 . 6554 1 216 . 1 . 1 34 34 LEU HD12 H 1 1.110 . . 2 . . . . . 34 LEU HD12 . 6554 1 217 . 1 . 1 34 34 LEU HD13 H 1 1.110 . . 2 . . . . . 34 LEU HD13 . 6554 1 218 . 1 . 1 34 34 LEU HD21 H 1 1.210 . . 2 . . . . . 34 LEU HD21 . 6554 1 219 . 1 . 1 34 34 LEU HD22 H 1 1.210 . . 2 . . . . . 34 LEU HD22 . 6554 1 220 . 1 . 1 34 34 LEU HD23 H 1 1.210 . . 2 . . . . . 34 LEU HD23 . 6554 1 221 . 1 . 1 34 34 LEU CA C 13 59.818 . . 1 . . . . . 34 LEU CA . 6554 1 222 . 1 . 1 35 35 MET H H 1 8.437 . . 1 . . . . . 35 MET H . 6554 1 223 . 1 . 1 35 35 MET HA H 1 4.548 . . 1 . . . . . 35 MET HA . 6554 1 224 . 1 . 1 35 35 MET HB2 H 1 2.580 . . 2 . . . . . 35 MET HB2 . 6554 1 225 . 1 . 1 35 35 MET HB3 H 1 2.380 . . 2 . . . . . 35 MET HB3 . 6554 1 226 . 1 . 1 35 35 MET HG2 H 1 2.980 . . 2 . . . . . 35 MET HG2 . 6554 1 227 . 1 . 1 35 35 MET HG3 H 1 2.812 . . 2 . . . . . 35 MET HG3 . 6554 1 228 . 1 . 1 35 35 MET HE1 H 1 0.000 . . 1 . . . . . 35 MET HE1 . 6554 1 229 . 1 . 1 35 35 MET HE2 H 1 0.000 . . 1 . . . . . 35 MET HE2 . 6554 1 230 . 1 . 1 35 35 MET HE3 H 1 0.000 . . 1 . . . . . 35 MET HE3 . 6554 1 231 . 1 . 1 35 35 MET CA C 13 52.815 . . 1 . . . . . 35 MET CA . 6554 1 232 . 1 . 1 36 36 VAL H H 1 8.801 . . 1 . . . . . 36 VAL H . 6554 1 233 . 1 . 1 36 36 VAL HA H 1 4.184 . . 1 . . . . . 36 VAL HA . 6554 1 234 . 1 . 1 36 36 VAL HB H 1 2.449 . . 1 . . . . . 36 VAL HB . 6554 1 235 . 1 . 1 36 36 VAL HG11 H 1 1.283 . . 2 . . . . . 36 VAL HG11 . 6554 1 236 . 1 . 1 36 36 VAL HG12 H 1 1.283 . . 2 . . . . . 36 VAL HG12 . 6554 1 237 . 1 . 1 36 36 VAL HG13 H 1 1.283 . . 2 . . . . . 36 VAL HG13 . 6554 1 238 . 1 . 1 36 36 VAL HG21 H 1 1.195 . . 2 . . . . . 36 VAL HG21 . 6554 1 239 . 1 . 1 36 36 VAL HG22 H 1 1.195 . . 2 . . . . . 36 VAL HG22 . 6554 1 240 . 1 . 1 36 36 VAL HG23 H 1 1.195 . . 2 . . . . . 36 VAL HG23 . 6554 1 241 . 1 . 1 36 36 VAL CA C 13 64.102 . . 1 . . . . . 36 VAL CA . 6554 1 242 . 1 . 1 37 37 GLY H H 1 8.269 . . 1 . . . . . 37 GLY H . 6554 1 243 . 1 . 1 37 37 GLY HA2 H 1 4.147 . . 2 . . . . . 37 GLY HA2 . 6554 1 244 . 1 . 1 37 37 GLY HA3 H 1 4.206 . . 2 . . . . . 37 GLY HA3 . 6554 1 245 . 1 . 1 38 38 GLY H H 1 8.149 . . 1 . . . . . 38 GLY H . 6554 1 246 . 1 . 1 38 38 GLY HA2 H 1 4.197 . . 2 . . . . . 38 GLY HA2 . 6554 1 247 . 1 . 1 39 39 VAL H H 1 7.965 . . 1 . . . . . 39 VAL H . 6554 1 248 . 1 . 1 39 39 VAL HA H 1 4.283 . . 1 . . . . . 39 VAL HA . 6554 1 249 . 1 . 1 39 39 VAL HB H 1 2.404 . . 1 . . . . . 39 VAL HB . 6554 1 250 . 1 . 1 39 39 VAL HG11 H 1 1.182 . . 2 . . . . . 39 VAL HG11 . 6554 1 251 . 1 . 1 39 39 VAL HG12 H 1 1.182 . . 2 . . . . . 39 VAL HG12 . 6554 1 252 . 1 . 1 39 39 VAL HG13 H 1 1.182 . . 2 . . . . . 39 VAL HG13 . 6554 1 253 . 1 . 1 39 39 VAL HG21 H 1 1.230 . . 2 . . . . . 39 VAL HG21 . 6554 1 254 . 1 . 1 39 39 VAL HG22 H 1 1.230 . . 2 . . . . . 39 VAL HG22 . 6554 1 255 . 1 . 1 39 39 VAL HG23 H 1 1.230 . . 2 . . . . . 39 VAL HG23 . 6554 1 256 . 1 . 1 39 39 VAL CA C 13 62.666 . . 1 . . . . . 39 VAL CA . 6554 1 257 . 1 . 1 40 40 VAL H H 1 7.924 . . 1 . . . . . 40 VAL H . 6554 1 258 . 1 . 1 40 40 VAL HA H 1 4.278 . . 1 . . . . . 40 VAL HA . 6554 1 259 . 1 . 1 40 40 VAL HB H 1 2.345 . . 1 . . . . . 40 VAL HB . 6554 1 260 . 1 . 1 40 40 VAL HG11 H 1 1.178 . . 2 . . . . . 40 VAL HG11 . 6554 1 261 . 1 . 1 40 40 VAL HG12 H 1 1.178 . . 2 . . . . . 40 VAL HG12 . 6554 1 262 . 1 . 1 40 40 VAL HG13 H 1 1.178 . . 2 . . . . . 40 VAL HG13 . 6554 1 263 . 1 . 1 40 40 VAL HG21 H 1 1.219 . . 2 . . . . . 40 VAL HG21 . 6554 1 264 . 1 . 1 40 40 VAL HG22 H 1 1.219 . . 2 . . . . . 40 VAL HG22 . 6554 1 265 . 1 . 1 40 40 VAL HG23 H 1 1.219 . . 2 . . . . . 40 VAL HG23 . 6554 1 266 . 1 . 1 40 40 VAL CA C 13 62.666 . . 1 . . . . . 40 VAL CA . 6554 1 267 . 1 . 1 41 41 ILE H H 1 7.888 . . 1 . . . . . 41 ILE H . 6554 1 268 . 1 . 1 41 41 ILE HA H 1 4.413 . . 1 . . . . . 41 ILE HA . 6554 1 269 . 1 . 1 41 41 ILE HB H 1 2.182 . . 1 . . . . . 41 ILE HB . 6554 1 270 . 1 . 1 41 41 ILE HG12 H 1 1.435 . . 2 . . . . . 41 ILE HG12 . 6554 1 271 . 1 . 1 41 41 ILE HG13 H 1 1.725 . . 2 . . . . . 41 ILE HG13 . 6554 1 272 . 1 . 1 41 41 ILE HG21 H 1 1.173 . . 1 . . . . . 41 ILE HG21 . 6554 1 273 . 1 . 1 41 41 ILE HG22 H 1 1.173 . . 1 . . . . . 41 ILE HG22 . 6554 1 274 . 1 . 1 41 41 ILE HG23 H 1 1.173 . . 1 . . . . . 41 ILE HG23 . 6554 1 275 . 1 . 1 41 41 ILE HD11 H 1 1.094 . . 1 . . . . . 41 ILE HD11 . 6554 1 276 . 1 . 1 41 41 ILE HD12 H 1 1.094 . . 1 . . . . . 41 ILE HD12 . 6554 1 277 . 1 . 1 41 41 ILE HD13 H 1 1.094 . . 1 . . . . . 41 ILE HD13 . 6554 1 278 . 1 . 1 41 41 ILE CA C 13 61.747 . . 1 . . . . . 41 ILE CA . 6554 1 279 . 1 . 1 42 42 ALA H H 1 7.887 . . 1 . . . . . 42 ALA H . 6554 1 280 . 1 . 1 42 42 ALA HA H 1 4.582 . . 1 . . . . . 42 ALA HA . 6554 1 281 . 1 . 1 42 42 ALA HB1 H 1 1.689 . . 1 . . . . . 42 ALA HB1 . 6554 1 282 . 1 . 1 42 42 ALA HB2 H 1 1.689 . . 1 . . . . . 42 ALA HB2 . 6554 1 283 . 1 . 1 42 42 ALA HB3 H 1 1.689 . . 1 . . . . . 42 ALA HB3 . 6554 1 284 . 1 . 1 42 42 ALA CA C 13 50.537 . . 1 . . . . . 42 ALA CA . 6554 1 stop_ save_