data_19309 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19309 _Entry.Title ; 3D NMR structure of a complex between the amyloid beta peptide (1-40) and the polyphenol epsilon-viniferin glucoside ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-19 _Entry.Accession_date 2013-06-19 _Entry.Last_release_date 2013-09-10 _Entry.Original_release_date 2013-09-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jean-Pierre Monti . . . 19309 2 Tristan Richard . . . 19309 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19309 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'amyloid peptide' . 19309 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19309 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 268 19309 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 . . 2013-09-10 2013-06-19 original author . 19309 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19309 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23830862 _Citation.Full_citation . _Citation.Title '3D NMR structure of a complex between the amyloid beta peptide (1-40) and the polyphenol epsilon-viniferin glucoside: Implications in Alzheimer's disease' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1830 _Citation.Journal_issue 11 _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 5068 _Citation.Page_last 5074 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Tristan Richard . . . 19309 1 2 Yorgos Papastamoulis . . . 19309 1 3 Waffo-Teguo Pierre . . . 19309 1 4 Jean-Pierre Monti . . . 19309 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19309 _Assembly.ID 1 _Assembly.Name 'complex between the amyloid beta peptide (1-40) and the polyphenol epsilon-viniferin glucoside' _Assembly.BMRB_code . _Assembly.Number_of_components 13 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'amyloid beta peptide' 1 $amyloid_peptide A . yes native no no . . . 19309 1 2 EVG_1 2 $entity_EVG B . no native no no . . . 19309 1 3 EVG_2 2 $entity_EVG C . no native no no . . . 19309 1 4 EVG_3 2 $entity_EVG D . no native no no . . . 19309 1 5 EVG_4 2 $entity_EVG E . no native no no . . . 19309 1 6 EVG_5 2 $entity_EVG F . no native no no . . . 19309 1 7 EVG_6 2 $entity_EVG G . no native no no . . . 19309 1 8 EVG_7 2 $entity_EVG H . no native no no . . . 19309 1 9 EVG_8 2 $entity_EVG I . no native no no . . . 19309 1 10 EVG_9 2 $entity_EVG J . no native no no . . . 19309 1 11 EVG_10 2 $entity_EVG K . no native no no . . . 19309 1 12 EVG_11 2 $entity_EVG L . no native no no . . . 19309 1 13 EVG_12 2 $entity_EVG M . no native no no . . . 19309 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_amyloid_peptide _Entity.Sf_category entity _Entity.Sf_framecode amyloid_peptide _Entity.Entry_ID 19309 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name amyloid_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4335.893 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11435 . Amyloid-beta-(1-40) . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 2 no BMRB 15775 . APP_C99 . . . . . 100.00 122 100.00 100.00 1.20e-18 . . . . 19309 1 3 no BMRB 17159 . Amyloid_beta-Peptide . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 4 no BMRB 17186 . Abeta . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 5 no BMRB 17764 . Abeta . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 6 no BMRB 17793 . Abeta(1-42) . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 7 no BMRB 17794 . Abeta(1-42) . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 8 no BMRB 17795 . Abeta(1-40) . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 9 no BMRB 17796 . Abeta40 . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 10 no BMRB 18052 . Pyroglutamate_Abeta . . . . . 92.50 38 100.00 100.00 2.74e-16 . . . . 19309 1 11 no BMRB 18127 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 12 no BMRB 18128 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 13 no BMRB 18129 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 14 no BMRB 18131 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 15 no BMRB 19009 . beta-amyloid_peptide . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 16 no BMRB 19393 . Abeta . . . . . 100.00 39 97.50 97.50 5.36e-16 . . . . 19309 1 17 no BMRB 25218 . amyloid_peptide . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 18 no BMRB 25289 . amyloid_beta . . . . . 100.00 39 97.50 97.50 5.36e-16 . . . . 19309 1 19 no BMRB 25429 . entity . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 20 no BMRB 26508 . amyloid_B . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 21 no BMRB 26516 . amyloid_B . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 22 no PDB 1AMB . "Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide" . . . . . 70.00 28 100.00 100.00 2.11e-10 . . . . 19309 1 23 no PDB 1AMC . "Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide" . . . . . 70.00 28 100.00 100.00 2.11e-10 . . . . 19309 1 24 no PDB 1AML . "The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 25 no PDB 1BA4 . "The Solution Structure Of Amyloid Beta-Peptide (1-40) In A Water-Micelle Environment. Is The Membrane-Spanning Domain Where We " . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 26 no PDB 1BA6 . "Solution Structure Of The Methionine-Oxidized Amyloid Beta- Peptide (1-40). Does Oxidation Affect Conformational Switching? Nmr" . . . . . 100.00 40 97.50 97.50 1.67e-17 . . . . 19309 1 27 no PDB 1HZ3 . "Alzheimer's Disease Amyloid-Beta Peptide (Residues 10-35)" . . . . . 65.00 26 100.00 100.00 2.06e-08 . . . . 19309 1 28 no PDB 1IYT . "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 29 no PDB 1Z0Q . "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 30 no PDB 2BEG . "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 31 no PDB 2G47 . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 32 no PDB 2LFM . "A Partially Folded Structure Of Amyloid-Beta(1 40) In An Aqueous Environment" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 33 no PDB 2LMN . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Positive Stagger" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 34 no PDB 2LMO . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Negative Stagger" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 35 no PDB 2LMP . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Positive Stagger" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 36 no PDB 2LMQ . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Negative Stagger" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 37 no PDB 2LNQ . "40-residue D23n Beta Amyloid Fibril" . . . . . 100.00 40 97.50 100.00 5.11e-18 . . . . 19309 1 38 no PDB 2LP1 . "The Solution Nmr Structure Of The Transmembrane C-Terminal Domain Of The Amyloid Precursor Protein (C99)" . . . . . 100.00 122 100.00 100.00 1.20e-18 . . . . 19309 1 39 no PDB 2M4J . "40-residue Beta-amyloid Fibril Derived From Alzheimer's Disease Brain" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 40 no PDB 2M9R . "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 41 no PDB 2M9S . "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 42 no PDB 2MVX . "Atomic-resolution 3d Structure Of Amyloid-beta Fibrils: The Osaka Mutation" . . . . . 100.00 39 97.50 97.50 5.36e-16 . . . . 19309 1 43 no PDB 2MXU . "42-residue Beta Amyloid Fibril" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 44 no PDB 2OTK . "Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 45 no PDB 2WK3 . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-42)" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 46 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 2.11e-10 . . . . 19309 1 47 no PDB 3IFN . "X-ray Structure Of Amyloid Beta Peptide:antibody (abeta1-40:12a11) Complex" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 48 no PDB 4HIX . "Crystal Structure Of A Humanised 3d6 Fab Bound To Amyloid Beta Peptide" . . . . . 70.00 28 100.00 100.00 2.11e-10 . . . . 19309 1 49 no PDB 4M1C . "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Amyloid-beta (1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 50 no PDB 4MVI . "Crystal Structure Of An Engineered Lipocalin (anticalin Us7) In Complex With The Alzheimer Amyloid Peptide Abeta(1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 51 no PDB 4MVL . "Crystal Structure Of An Engineered Lipocalin (anticalin H1ga) In Complex With The Alzheimer Amyloid Peptide Abeta1-40" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 52 no PDB 4NGE . "Crystal Structure Of Human Presequence Protease In Complex With Amyloid-beta (1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 53 no PDB 4ONG . "Fab Fragment Of 3d6 In Complex With Amyloid Beta 1-40" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 19309 1 54 no PDB 5AEF . "Electron Cryo-microscopy Of An Abeta(1-42)amyloid Fibril" . . . . . 65.00 28 100.00 100.00 3.73e-07 . . . . 19309 1 55 no DBJ BAA22264 . "amyloid precursor protein [Homo sapiens]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 19309 1 56 no DBJ BAA84580 . "amyloid precursor protein [Sus scrofa]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 19309 1 57 no DBJ BAB71958 . "amyloid precursor protein [Homo sapiens]" . . . . . 100.00 52 97.50 100.00 1.74e-18 . . . . 19309 1 58 no DBJ BAD51938 . "amyloid beta A4 precursor protein [Macaca fascicularis]" . . . . . 100.00 696 100.00 100.00 1.14e-18 . . . . 19309 1 59 no DBJ BAE01907 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 751 100.00 100.00 1.43e-18 . . . . 19309 1 60 no EMBL CAA30050 . "amyloid A4 protein [Homo sapiens]" . . . . . 100.00 751 100.00 100.00 1.25e-18 . . . . 19309 1 61 no EMBL CAA31830 . "A4 amyloid protein precursor [Homo sapiens]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 19309 1 62 no EMBL CAA39589 . "amyloid precursor protein [Bos taurus]" . . . . . 100.00 59 100.00 100.00 3.56e-19 . . . . 19309 1 63 no EMBL CAA39590 . "amyloid precursor protein [Canis lupus familiaris]" . . . . . 100.00 58 100.00 100.00 3.68e-19 . . . . 19309 1 64 no EMBL CAA39591 . "amyloid precursor protein [Cavia sp.]" . . . . . 100.00 58 100.00 100.00 3.68e-19 . . . . 19309 1 65 no GB AAA35540 . "amyloid protein, partial [Homo sapiens]" . . . . . 95.00 97 100.00 100.00 2.36e-17 . . . . 19309 1 66 no GB AAA36829 . "amyloid b-protein precursor [Macaca fascicularis]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 19309 1 67 no GB AAA51564 . "amyloid beta protein, partial [Homo sapiens]" . . . . . 75.00 30 100.00 100.00 1.09e-11 . . . . 19309 1 68 no GB AAA51722 . "amyloid beta-protein precursor, partial [Homo sapiens]" . . . . . 100.00 412 100.00 100.00 9.13e-19 . . . . 19309 1 69 no GB AAA51726 . "beta-amyloid A4, partial [Homo sapiens]" . . . . . 100.00 264 100.00 100.00 1.74e-18 . . . . 19309 1 70 no PIR A60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" . . . . . 100.00 57 100.00 100.00 4.01e-19 . . . . 19309 1 71 no PIR D60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" . . . . . 100.00 57 100.00 100.00 4.01e-19 . . . . 19309 1 72 no PIR E60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" . . . . . 100.00 57 100.00 100.00 4.01e-19 . . . . 19309 1 73 no PIR G60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" . . . . . 100.00 57 100.00 100.00 4.01e-19 . . . . 19309 1 74 no PIR PQ0438 . "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" . . . . . 100.00 82 100.00 100.00 4.05e-19 . . . . 19309 1 75 no PRF 1303338A . "amyloid A4 protein precursor" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 19309 1 76 no PRF 1403400A . "amyloid protein A4" . . . . . 100.00 751 100.00 100.00 1.25e-18 . . . . 19309 1 77 no PRF 1405204A . "amyloid protein" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 19309 1 78 no PRF 1507304A . "beta amyloid peptide precursor" . . . . . 100.00 412 100.00 100.00 9.42e-19 . . . . 19309 1 79 no PRF 1507304B . "beta amyloid peptide precursor" . . . . . 100.00 574 100.00 100.00 4.07e-18 . . . . 19309 1 80 no REF NP_000475 . "amyloid beta A4 protein isoform a precursor [Homo sapiens]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 19309 1 81 no REF NP_001006601 . "amyloid beta A4 protein isoform APP-770 precursor [Canis lupus familiaris]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 19309 1 82 no REF NP_001013036 . "amyloid beta A4 protein precursor [Pan troglodytes]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 19309 1 83 no REF NP_001070264 . "amyloid beta A4 protein precursor [Bos taurus]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 19309 1 84 no REF NP_001127014 . "amyloid beta A4 protein precursor [Pongo abelii]" . . . . . 100.00 695 100.00 100.00 1.65e-18 . . . . 19309 1 85 no SP P05067 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; AltName: Full=APPI; Short=APP; AltName: Full=Alzheimer disease amylo" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 19309 1 86 no SP P53601 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 19309 1 87 no SP P79307 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 19309 1 88 no SP P86906 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 40 97.50 100.00 5.51e-18 . . . . 19309 1 89 no SP Q28053 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 59 100.00 100.00 3.56e-19 . . . . 19309 1 90 no TPG DAA33655 . "TPA: amyloid beta A4 protein [Bos taurus]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 19309 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 . 19309 1 2 . ALA . 19309 1 3 . GLU . 19309 1 4 . PHE . 19309 1 5 . ARG . 19309 1 6 . HIS . 19309 1 7 . ASP . 19309 1 8 . SER . 19309 1 9 . GLY . 19309 1 10 . TYR . 19309 1 11 . GLU . 19309 1 12 . VAL . 19309 1 13 . HIS . 19309 1 14 . HIS . 19309 1 15 . GLN . 19309 1 16 . LYS . 19309 1 17 . LEU . 19309 1 18 . VAL . 19309 1 19 . PHE . 19309 1 20 . PHE . 19309 1 21 . ALA . 19309 1 22 . GLU . 19309 1 23 . ASP . 19309 1 24 . VAL . 19309 1 25 . GLY . 19309 1 26 . SER . 19309 1 27 . ASN . 19309 1 28 . LYS . 19309 1 29 . GLY . 19309 1 30 . ALA . 19309 1 31 . ILE . 19309 1 32 . ILE . 19309 1 33 . GLY . 19309 1 34 . LEU . 19309 1 35 . MET . 19309 1 36 . VAL . 19309 1 37 . GLY . 19309 1 38 . GLY . 19309 1 39 . VAL . 19309 1 40 . VAL . 19309 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 19309 1 . ALA 2 2 19309 1 . GLU 3 3 19309 1 . PHE 4 4 19309 1 . ARG 5 5 19309 1 . HIS 6 6 19309 1 . ASP 7 7 19309 1 . SER 8 8 19309 1 . GLY 9 9 19309 1 . TYR 10 10 19309 1 . GLU 11 11 19309 1 . VAL 12 12 19309 1 . HIS 13 13 19309 1 . HIS 14 14 19309 1 . GLN 15 15 19309 1 . LYS 16 16 19309 1 . LEU 17 17 19309 1 . VAL 18 18 19309 1 . PHE 19 19 19309 1 . PHE 20 20 19309 1 . ALA 21 21 19309 1 . GLU 22 22 19309 1 . ASP 23 23 19309 1 . VAL 24 24 19309 1 . GLY 25 25 19309 1 . SER 26 26 19309 1 . ASN 27 27 19309 1 . LYS 28 28 19309 1 . GLY 29 29 19309 1 . ALA 30 30 19309 1 . ILE 31 31 19309 1 . ILE 32 32 19309 1 . GLY 33 33 19309 1 . LEU 34 34 19309 1 . MET 35 35 19309 1 . VAL 36 36 19309 1 . GLY 37 37 19309 1 . GLY 38 38 19309 1 . VAL 39 39 19309 1 . VAL 40 40 19309 1 stop_ save_ save_entity_EVG _Entity.Sf_category entity _Entity.Sf_framecode entity_EVG _Entity.Entry_ID 19309 _Entity.ID 2 _Entity.BMRB_code EVG _Entity.Name furan-2-sulfonamide _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 EVG _Entity.Nonpolymer_comp_label $chem_comp_EVG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 147.152 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID furan-2-sulfonamide BMRB 19309 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID furan-2-sulfonamide BMRB 19309 2 EVG 'Three letter code' 19309 2 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 1 EVG $chem_comp_EVG 19309 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 EVG C2 19309 2 2 1 EVG C3 19309 2 3 1 EVG C4 19309 2 4 1 EVG C5 19309 2 5 1 EVG H3 19309 2 6 1 EVG H4 19309 2 7 1 EVG H5 19309 2 8 1 EVG HNH 19309 2 9 1 EVG HNHA 19309 2 10 1 EVG NH 19309 2 11 1 EVG O 19309 2 12 1 EVG O1 19309 2 13 1 EVG O2 19309 2 14 1 EVG S 19309 2 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 19309 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $amyloid_peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19309 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 19309 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $amyloid_peptide . 'chemical synthesis' human . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19309 1 2 2 $entity_EVG . 'purified from the natural source' 'vitis vinifera' . . . vitis vinifera . . . . . . . . . . . . . . . . . . . . . . . 19309 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EVG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EVG _Chem_comp.Entry_ID 19309 _Chem_comp.ID EVG _Chem_comp.Provenance PDB _Chem_comp.Name furan-2-sulfonamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code EVG _Chem_comp.PDB_code EVG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EVG _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H5NO3S/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C4 H5 N O3 S' _Chem_comp.Formula_weight 147.152 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3S75 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(oc1)S(=O)(=O)N SMILES 'OpenEye OEToolkits' 1.7.2 19309 EVG c1cc(oc1)S(=O)(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 19309 EVG InChI=1S/C4H5NO3S/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7) InChI InChI 1.03 19309 EVG N[S](=O)(=O)c1occc1 SMILES CACTVS 3.370 19309 EVG N[S](=O)(=O)c1occc1 SMILES_CANONICAL CACTVS 3.370 19309 EVG O=S(=O)(N)c1occc1 SMILES ACDLabs 12.01 19309 EVG RHBMVXBGYGIDJN-UHFFFAOYSA-N InChIKey InChI 1.03 19309 EVG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID furan-2-sulfonamide 'SYSTEMATIC NAME' ACDLabs 12.01 19309 EVG furan-2-sulfonamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 19309 EVG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O O O O . O . . N 0 . . . 1 yes no . . . . 33.697 . -2.890 . 13.595 . 1.374 1.039 -0.005 1 . 19309 EVG S S S S . S . . N 0 . . . 1 no no . . . . 31.936 . -1.038 . 14.083 . -1.193 0.002 -0.114 2 . 19309 EVG O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 31.002 . -2.162 . 14.283 . -1.595 -1.243 -0.670 3 . 19309 EVG C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 33.221 . -1.760 . 13.209 . 0.567 -0.034 -0.034 4 . 19309 EVG O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 31.521 . 0.126 . 13.275 . -1.543 1.256 -0.683 5 . 19309 EVG C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 33.878 . -1.217 . 12.084 . 1.330 -1.141 0.008 6 . 19309 EVG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 34.852 . -2.204 . 11.764 . 2.675 -0.710 0.065 7 . 19309 EVG C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 34.743 . -3.225 . 12.702 . 2.654 0.635 0.056 8 . 19309 EVG NH NH NH NH . N . . N 0 . . . 1 no no . . . . 32.508 . -0.534 . 15.483 . -1.754 0.022 1.443 9 . 19309 EVG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 33.687 . -0.278 . 11.586 . 0.982 -2.164 -0.001 10 . 19309 EVG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 35.550 . -2.167 . 10.941 . 3.552 -1.339 0.109 11 . 19309 EVG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 35.350 . -4.117 . 12.742 . 3.519 1.281 0.091 12 . 19309 EVG HNH HNH HNH HNH . H . . N 0 . . . 1 no no . . . . 31.773 . -0.108 . 16.010 . -2.329 -0.692 1.761 13 . 19309 EVG HNHA HNHA HNHA HNHA . H . . N 0 . . . 0 no no . . . . 32.876 . -1.312 . 15.992 . -1.508 0.748 2.038 14 . 19309 EVG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C5 O yes N 1 . 19309 EVG 2 . SING C2 O yes N 2 . 19309 EVG 3 . SING C2 S no N 3 . 19309 EVG 4 . DOUB O2 S no N 4 . 19309 EVG 5 . DOUB S O1 no N 5 . 19309 EVG 6 . SING S NH no N 6 . 19309 EVG 7 . DOUB C3 C2 yes N 7 . 19309 EVG 8 . SING C4 C3 yes N 8 . 19309 EVG 9 . SING C3 H3 no N 9 . 19309 EVG 10 . DOUB C4 C5 yes N 10 . 19309 EVG 11 . SING C4 H4 no N 11 . 19309 EVG 12 . SING C5 H5 no N 12 . 19309 EVG 13 . SING NH HNH no N 13 . 19309 EVG 14 . SING NH HNHA no N 14 . 19309 EVG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19309 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 'amyloid peptide' 'natural abundance' . . 1 $amyloid_peptide . . 1 . . mM . . . . 19309 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19309 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 19309 1 temperature 300 . K 19309 1 stop_ save_ ############################ # Computer software used # ############################ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 19309 _Software.ID 1 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19309 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19309 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19309 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19309 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19309 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 19309 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19309 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19309 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19309 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $InsightII _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19309 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 'methyl protons' . . . . ppm 2.54 internal direct 1 . . . . . . . . . 19309 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19309 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 . 19309 1 2 '2D 1H-1H NOESY' 1 $sample_1 . 19309 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.13 0.003 . 1 . . . A 1 ASP HA . 19309 1 2 . 1 1 1 1 ASP HB2 H 1 2.70 0.001 . 1 . . . A 1 ASP HB2 . 19309 1 3 . 1 1 1 1 ASP HB3 H 1 2.85 0.007 . 1 . . . A 1 ASP HB3 . 19309 1 4 . 1 1 2 2 ALA H H 1 8.60 0.003 . 1 . . . A 2 ALA H . 19309 1 5 . 1 1 2 2 ALA HA H 1 4.34 0.004 . 1 . . . A 2 ALA HA . 19309 1 6 . 1 1 2 2 ALA HB1 H 1 1.20 0.001 . 1 . . . A 2 ALA HB1 . 19309 1 7 . 1 1 2 2 ALA HB2 H 1 1.20 0.001 . 1 . . . A 2 ALA HB2 . 19309 1 8 . 1 1 2 2 ALA HB3 H 1 1.20 0.001 . 1 . . . A 2 ALA HB3 . 19309 1 9 . 1 1 3 3 GLU H H 1 8.08 0.003 . 1 . . . A 3 GLU H . 19309 1 10 . 1 1 3 3 GLU HA H 1 4.24 0.007 . 1 . . . A 3 GLU HA . 19309 1 11 . 1 1 3 3 GLU HB2 H 1 1.70 0.005 . 1 . . . A 3 GLU HB2 . 19309 1 12 . 1 1 3 3 GLU HB3 H 1 1.85 0.004 . 1 . . . A 3 GLU HB3 . 19309 1 13 . 1 1 3 3 GLU HG2 H 1 2.21 0.005 . 1 . . . A 3 GLU HG2 . 19309 1 14 . 1 1 3 3 GLU HG3 H 1 2.21 0.005 . 1 . . . A 3 GLU HG3 . 19309 1 15 . 1 1 4 4 PHE H H 1 7.92 0.004 . 1 . . . A 4 PHE H . 19309 1 16 . 1 1 4 4 PHE HA H 1 4.58 0.009 . 1 . . . A 4 PHE HA . 19309 1 17 . 1 1 4 4 PHE HB2 H 1 2.79 0.008 . 1 . . . A 4 PHE HB2 . 19309 1 18 . 1 1 4 4 PHE HB3 H 1 3.02 0.006 . 1 . . . A 4 PHE HB3 . 19309 1 19 . 1 1 4 4 PHE HD1 H 1 7.20 0.010 . 1 . . . A 4 PHE HD1 . 19309 1 20 . 1 1 4 4 PHE HD2 H 1 7.20 0.010 . 1 . . . A 4 PHE HD2 . 19309 1 21 . 1 1 4 4 PHE HE1 H 1 7.25 0.002 . 1 . . . A 4 PHE HE1 . 19309 1 22 . 1 1 4 4 PHE HE2 H 1 7.25 0.002 . 1 . . . A 4 PHE HE2 . 19309 1 23 . 1 1 5 5 ARG H H 1 8.31 0.007 . 1 . . . A 5 ARG H . 19309 1 24 . 1 1 5 5 ARG HA H 1 4.29 0.005 . 1 . . . A 5 ARG HA . 19309 1 25 . 1 1 5 5 ARG HB2 H 1 1.55 0.004 . 1 . . . A 5 ARG HB2 . 19309 1 26 . 1 1 5 5 ARG HB3 H 1 1.70 0.004 . 1 . . . A 5 ARG HB3 . 19309 1 27 . 1 1 5 5 ARG HG2 H 1 1.51 0.001 . 1 . . . A 5 ARG HG2 . 19309 1 28 . 1 1 5 5 ARG HG3 H 1 1.51 0.001 . 1 . . . A 5 ARG HG3 . 19309 1 29 . 1 1 5 5 ARG HD2 H 1 3.13 0.003 . 1 . . . A 5 ARG HD2 . 19309 1 30 . 1 1 5 5 ARG HD3 H 1 3.13 0.003 . 1 . . . A 5 ARG HD3 . 19309 1 31 . 1 1 5 5 ARG HE H 1 7.58 0.002 . 1 . . . A 5 ARG HE . 19309 1 32 . 1 1 6 6 HIS H H 1 8.30 0.005 . 1 . . . A 6 HIS H . 19309 1 33 . 1 1 6 6 HIS HA H 1 4.63 0.007 . 1 . . . A 6 HIS HA . 19309 1 34 . 1 1 6 6 HIS HB2 H 1 3.06 0.008 . 1 . . . A 6 HIS HB2 . 19309 1 35 . 1 1 6 6 HIS HB3 H 1 2.95 0.004 . 1 . . . A 6 HIS HB3 . 19309 1 36 . 1 1 6 6 HIS HD2 H 1 7.32 0.005 . 1 . . . A 6 HIS HD2 . 19309 1 37 . 1 1 6 6 HIS HE1 H 1 8.94 0.001 . 1 . . . A 6 HIS HE1 . 19309 1 38 . 1 1 7 7 ASP H H 1 8.42 0.006 . 1 . . . A 7 ASP H . 19309 1 39 . 1 1 7 7 ASP HA H 1 4.63 0.007 . 1 . . . A 7 ASP HA . 19309 1 40 . 1 1 7 7 ASP HB2 H 1 2.52 0.001 . 1 . . . A 7 ASP HB2 . 19309 1 41 . 1 1 7 7 ASP HB3 H 1 2.73 0.003 . 1 . . . A 7 ASP HB3 . 19309 1 42 . 1 1 8 8 SER H H 1 8.10 0.007 . 1 . . . A 8 SER H . 19309 1 43 . 1 1 8 8 SER HA H 1 4.29 0.006 . 1 . . . A 8 SER HA . 19309 1 44 . 1 1 8 8 SER HB2 H 1 3.60 0.002 . 1 . . . A 8 SER HB2 . 19309 1 45 . 1 1 8 8 SER HB3 H 1 3.53 0.001 . 1 . . . A 8 SER HB3 . 19309 1 46 . 1 1 9 9 GLY H H 1 8.07 0.006 . 1 . . . A 9 GLY H . 19309 1 47 . 1 1 9 9 GLY HA2 H 1 3.68 0.002 . 1 . . . A 9 GLY HA2 . 19309 1 48 . 1 1 9 9 GLY HA3 H 1 3.75 0.007 . 1 . . . A 9 GLY HA3 . 19309 1 49 . 1 1 10 10 TYR H H 1 8.01 0.002 . 1 . . . A 10 TYR H . 19309 1 50 . 1 1 10 10 TYR HA H 1 4.50 0.004 . 1 . . . A 10 TYR HA . 19309 1 51 . 1 1 10 10 TYR HB2 H 1 2.85 0.005 . 1 . . . A 10 TYR HB2 . 19309 1 52 . 1 1 10 10 TYR HB3 H 1 2.60 0.004 . 1 . . . A 10 TYR HB3 . 19309 1 53 . 1 1 10 10 TYR HD1 H 1 6.98 0.005 . 1 . . . A 10 TYR HD1 . 19309 1 54 . 1 1 10 10 TYR HD2 H 1 6.98 0.005 . 1 . . . A 10 TYR HD2 . 19309 1 55 . 1 1 10 10 TYR HE1 H 1 6.61 0.003 . 1 . . . A 10 TYR HE1 . 19309 1 56 . 1 1 10 10 TYR HE2 H 1 6.61 0.003 . 1 . . . A 10 TYR HE2 . 19309 1 57 . 1 1 11 11 GLU H H 1 8.23 0.004 . 1 . . . A 11 GLU H . 19309 1 58 . 1 1 11 11 GLU HA H 1 4.34 0.004 . 1 . . . A 11 GLU HA . 19309 1 59 . 1 1 11 11 GLU HB2 H 1 1.73 0.004 . 1 . . . A 11 GLU HB2 . 19309 1 60 . 1 1 11 11 GLU HB3 H 1 1.86 0.005 . 1 . . . A 11 GLU HB3 . 19309 1 61 . 1 1 11 11 GLU HG2 H 1 2.22 0.001 . 1 . . . A 11 GLU HG2 . 19309 1 62 . 1 1 11 11 GLU HG3 H 1 2.22 0.001 . 1 . . . A 11 GLU HG3 . 19309 1 63 . 1 1 12 12 VAL H H 1 7.78 0.003 . 1 . . . A 12 VAL H . 19309 1 64 . 1 1 12 12 VAL HA H 1 4.15 0.003 . 1 . . . A 12 VAL HA . 19309 1 65 . 1 1 12 12 VAL HB H 1 1.90 0.003 . 1 . . . A 12 VAL HB . 19309 1 66 . 1 1 12 12 VAL HG11 H 1 0.77 0.003 . 1 . . . A 12 VAL HG11 . 19309 1 67 . 1 1 12 12 VAL HG12 H 1 0.77 0.003 . 1 . . . A 12 VAL HG12 . 19309 1 68 . 1 1 12 12 VAL HG13 H 1 0.77 0.003 . 1 . . . A 12 VAL HG13 . 19309 1 69 . 1 1 12 12 VAL HG21 H 1 0.77 0.003 . 1 . . . A 12 VAL HG21 . 19309 1 70 . 1 1 12 12 VAL HG22 H 1 0.77 0.003 . 1 . . . A 12 VAL HG22 . 19309 1 71 . 1 1 12 12 VAL HG23 H 1 0.77 0.003 . 1 . . . A 12 VAL HG23 . 19309 1 72 . 1 1 13 13 HIS H H 1 8.37 0.004 . 1 . . . A 13 HIS H . 19309 1 73 . 1 1 13 13 HIS HA H 1 4.63 0.010 . 1 . . . A 13 HIS HA . 19309 1 74 . 1 1 13 13 HIS HB2 H 1 2.94 0.006 . 1 . . . A 13 HIS HB2 . 19309 1 75 . 1 1 13 13 HIS HB3 H 1 3.04 0.006 . 1 . . . A 13 HIS HB3 . 19309 1 76 . 1 1 13 13 HIS HD2 H 1 7.32 0.005 . 1 . . . A 13 HIS HD2 . 19309 1 77 . 1 1 13 13 HIS HE1 H 1 8.94 0.001 . 1 . . . A 13 HIS HE1 . 19309 1 78 . 1 1 14 14 HIS H H 1 8.28 0.009 . 1 . . . A 14 HIS H . 19309 1 79 . 1 1 14 14 HIS HA H 1 4.63 0.010 . 1 . . . A 14 HIS HA . 19309 1 80 . 1 1 14 14 HIS HB2 H 1 3.07 0.004 . 1 . . . A 14 HIS HB2 . 19309 1 81 . 1 1 14 14 HIS HB3 H 1 2.96 0.004 . 1 . . . A 14 HIS HB3 . 19309 1 82 . 1 1 14 14 HIS HD2 H 1 7.33 0.005 . 1 . . . A 14 HIS HD2 . 19309 1 83 . 1 1 14 14 HIS HE1 H 1 8.95 0.001 . 1 . . . A 14 HIS HE1 . 19309 1 84 . 1 1 15 15 GLN H H 1 8.30 0.005 . 1 . . . A 15 GLN H . 19309 1 85 . 1 1 15 15 GLN HA H 1 4.27 0.012 . 1 . . . A 15 GLN HA . 19309 1 86 . 1 1 15 15 GLN HB2 H 1 1.73 0.003 . 1 . . . A 15 GLN HB2 . 19309 1 87 . 1 1 15 15 GLN HB3 H 1 1.86 0.001 . 1 . . . A 15 GLN HB3 . 19309 1 88 . 1 1 15 15 GLN HG2 H 1 2.10 0.001 . 1 . . . A 15 GLN HG2 . 19309 1 89 . 1 1 15 15 GLN HG3 H 1 2.10 0.001 . 1 . . . A 15 GLN HG3 . 19309 1 90 . 1 1 16 16 LYS H H 1 8.24 0.017 . 1 . . . A 16 LYS H . 19309 1 91 . 1 1 16 16 LYS HA H 1 4.28 0.010 . 1 . . . A 16 LYS HA . 19309 1 92 . 1 1 16 16 LYS HB2 H 1 1.60 0.008 . 1 . . . A 16 LYS HB2 . 19309 1 93 . 1 1 16 16 LYS HB3 H 1 1.60 0.008 . 1 . . . A 16 LYS HB3 . 19309 1 94 . 1 1 16 16 LYS HG2 H 1 1.26 0.009 . 1 . . . A 16 LYS HG2 . 19309 1 95 . 1 1 16 16 LYS HG3 H 1 1.26 0.009 . 1 . . . A 16 LYS HG3 . 19309 1 96 . 1 1 16 16 LYS HD2 H 1 1.48 0.009 . 1 . . . A 16 LYS HD2 . 19309 1 97 . 1 1 16 16 LYS HD3 H 1 1.48 0.009 . 1 . . . A 16 LYS HD3 . 19309 1 98 . 1 1 16 16 LYS HE2 H 1 3.00 0.005 . 1 . . . A 16 LYS HE2 . 19309 1 99 . 1 1 16 16 LYS HE3 H 1 3.00 0.005 . 1 . . . A 16 LYS HE3 . 19309 1 100 . 1 1 17 17 LEU H H 1 8.02 0.005 . 1 . . . A 17 LEU H . 19309 1 101 . 1 1 17 17 LEU HA H 1 4.35 0.007 . 1 . . . A 17 LEU HA . 19309 1 102 . 1 1 17 17 LEU HB2 H 1 1.37 0.018 . 1 . . . A 17 LEU HB2 . 19309 1 103 . 1 1 17 17 LEU HB3 H 1 1.37 0.018 . 1 . . . A 17 LEU HB3 . 19309 1 104 . 1 1 17 17 LEU HG H 1 1.38 0.006 . 1 . . . A 17 LEU HG . 19309 1 105 . 1 1 17 17 LEU HD11 H 1 0.75 0.007 . 1 . . . A 17 LEU HD11 . 19309 1 106 . 1 1 17 17 LEU HD12 H 1 0.75 0.007 . 1 . . . A 17 LEU HD12 . 19309 1 107 . 1 1 17 17 LEU HD13 H 1 0.75 0.007 . 1 . . . A 17 LEU HD13 . 19309 1 108 . 1 1 17 17 LEU HD21 H 1 0.75 0.007 . 1 . . . A 17 LEU HD21 . 19309 1 109 . 1 1 17 17 LEU HD22 H 1 0.75 0.007 . 1 . . . A 17 LEU HD22 . 19309 1 110 . 1 1 17 17 LEU HD23 H 1 0.75 0.007 . 1 . . . A 17 LEU HD23 . 19309 1 111 . 1 1 18 18 VAL H H 1 7.74 0.004 . 1 . . . A 18 VAL H . 19309 1 112 . 1 1 18 18 VAL HA H 1 4.11 0.004 . 1 . . . A 18 VAL HA . 19309 1 113 . 1 1 18 18 VAL HB H 1 1.82 0.004 . 1 . . . A 18 VAL HB . 19309 1 114 . 1 1 18 18 VAL HG11 H 1 0.68 0.004 . 1 . . . A 18 VAL HG11 . 19309 1 115 . 1 1 18 18 VAL HG12 H 1 0.68 0.004 . 1 . . . A 18 VAL HG12 . 19309 1 116 . 1 1 18 18 VAL HG13 H 1 0.68 0.004 . 1 . . . A 18 VAL HG13 . 19309 1 117 . 1 1 18 18 VAL HG21 H 1 0.68 0.004 . 1 . . . A 18 VAL HG21 . 19309 1 118 . 1 1 18 18 VAL HG22 H 1 0.68 0.004 . 1 . . . A 18 VAL HG22 . 19309 1 119 . 1 1 18 18 VAL HG23 H 1 0.68 0.004 . 1 . . . A 18 VAL HG23 . 19309 1 120 . 1 1 19 19 PHE H H 1 7.93 0.007 . 1 . . . A 19 PHE H . 19309 1 121 . 1 1 19 19 PHE HA H 1 4.55 0.008 . 1 . . . A 19 PHE HA . 19309 1 122 . 1 1 19 19 PHE HB2 H 1 2.92 0.009 . 1 . . . A 19 PHE HB2 . 19309 1 123 . 1 1 19 19 PHE HB3 H 1 2.70 0.004 . 1 . . . A 19 PHE HB3 . 19309 1 124 . 1 1 19 19 PHE HD1 H 1 7.14 0.005 . 1 . . . A 19 PHE HD1 . 19309 1 125 . 1 1 19 19 PHE HD2 H 1 7.14 0.005 . 1 . . . A 19 PHE HD2 . 19309 1 126 . 1 1 19 19 PHE HE1 H 1 7.19 0.004 . 1 . . . A 19 PHE HE1 . 19309 1 127 . 1 1 19 19 PHE HE2 H 1 7.19 0.004 . 1 . . . A 19 PHE HE2 . 19309 1 128 . 1 1 20 20 PHE H H 1 8.12 0.007 . 1 . . . A 20 PHE H . 19309 1 129 . 1 1 20 20 PHE HA H 1 4.59 0.005 . 1 . . . A 20 PHE HA . 19309 1 130 . 1 1 20 20 PHE HB2 H 1 2.79 0.006 . 1 . . . A 20 PHE HB2 . 19309 1 131 . 1 1 20 20 PHE HB3 H 1 2.99 0.005 . 1 . . . A 20 PHE HB3 . 19309 1 132 . 1 1 20 20 PHE HD1 H 1 7.15 0.003 . 1 . . . A 20 PHE HD1 . 19309 1 133 . 1 1 20 20 PHE HD2 H 1 7.15 0.003 . 1 . . . A 20 PHE HD2 . 19309 1 134 . 1 1 20 20 PHE HE1 H 1 7.20 0.004 . 1 . . . A 20 PHE HE1 . 19309 1 135 . 1 1 20 20 PHE HE2 H 1 7.20 0.004 . 1 . . . A 20 PHE HE2 . 19309 1 136 . 1 1 21 21 ALA H H 1 8.19 0.004 . 1 . . . A 21 ALA H . 19309 1 137 . 1 1 21 21 ALA HA H 1 4.35 0.003 . 1 . . . A 21 ALA HA . 19309 1 138 . 1 1 21 21 ALA HB1 H 1 1.19 0.004 . 1 . . . A 21 ALA HB1 . 19309 1 139 . 1 1 21 21 ALA HB2 H 1 1.19 0.004 . 1 . . . A 21 ALA HB2 . 19309 1 140 . 1 1 21 21 ALA HB3 H 1 1.19 0.004 . 1 . . . A 21 ALA HB3 . 19309 1 141 . 1 1 22 22 GLU H H 1 8.03 0.003 . 1 . . . A 22 GLU H . 19309 1 142 . 1 1 22 22 GLU HA H 1 4.33 0.006 . 1 . . . A 22 GLU HA . 19309 1 143 . 1 1 22 22 GLU HB2 H 1 1.73 0.006 . 1 . . . A 22 GLU HB2 . 19309 1 144 . 1 1 22 22 GLU HB3 H 1 1.87 0.001 . 1 . . . A 22 GLU HB3 . 19309 1 145 . 1 1 22 22 GLU HG2 H 1 2.21 0.001 . 1 . . . A 22 GLU HG2 . 19309 1 146 . 1 1 22 22 GLU HG3 H 1 2.21 0.001 . 1 . . . A 22 GLU HG3 . 19309 1 147 . 1 1 23 23 ASP H H 1 8.28 0.004 . 1 . . . A 23 ASP H . 19309 1 148 . 1 1 23 23 ASP HA H 1 4.63 0.004 . 1 . . . A 23 ASP HA . 19309 1 149 . 1 1 23 23 ASP HB2 H 1 2.69 0.005 . 1 . . . A 23 ASP HB2 . 19309 1 150 . 1 1 23 23 ASP HB3 H 1 2.49 0.004 . 1 . . . A 23 ASP HB3 . 19309 1 151 . 1 1 24 24 VAL H H 1 7.68 0.003 . 1 . . . A 24 VAL H . 19309 1 152 . 1 1 24 24 VAL HA H 1 4.18 0.005 . 1 . . . A 24 VAL HA . 19309 1 153 . 1 1 24 24 VAL HB H 1 1.95 0.007 . 1 . . . A 24 VAL HB . 19309 1 154 . 1 1 24 24 VAL HG11 H 1 0.80 0.009 . 1 . . . A 24 VAL HG11 . 19309 1 155 . 1 1 24 24 VAL HG12 H 1 0.80 0.009 . 1 . . . A 24 VAL HG12 . 19309 1 156 . 1 1 24 24 VAL HG13 H 1 0.80 0.009 . 1 . . . A 24 VAL HG13 . 19309 1 157 . 1 1 24 24 VAL HG21 H 1 0.80 0.009 . 1 . . . A 24 VAL HG21 . 19309 1 158 . 1 1 24 24 VAL HG22 H 1 0.80 0.009 . 1 . . . A 24 VAL HG22 . 19309 1 159 . 1 1 24 24 VAL HG23 H 1 0.80 0.009 . 1 . . . A 24 VAL HG23 . 19309 1 160 . 1 1 25 25 GLY H H 1 8.15 0.004 . 1 . . . A 25 GLY H . 19309 1 161 . 1 1 25 25 GLY HA2 H 1 3.76 0.006 . 1 . . . A 25 GLY HA2 . 19309 1 162 . 1 1 25 25 GLY HA3 H 1 3.83 0.004 . 1 . . . A 25 GLY HA3 . 19309 1 163 . 1 1 26 26 SER H H 1 7.97 0.006 . 1 . . . A 26 SER H . 19309 1 164 . 1 1 26 26 SER HA H 1 4.38 0.003 . 1 . . . A 26 SER HA . 19309 1 165 . 1 1 26 26 SER HB2 H 1 3.51 0.006 . 1 . . . A 26 SER HB2 . 19309 1 166 . 1 1 26 26 SER HB3 H 1 3.56 0.004 . 1 . . . A 26 SER HB3 . 19309 1 167 . 1 1 27 27 ASN H H 1 8.27 0.004 . 1 . . . A 27 ASN H . 19309 1 168 . 1 1 27 27 ASN HA H 1 4.58 0.011 . 1 . . . A 27 ASN HA . 19309 1 169 . 1 1 27 27 ASN HB2 H 1 2.48 0.004 . 1 . . . A 27 ASN HB2 . 19309 1 170 . 1 1 27 27 ASN HB3 H 1 2.57 0.005 . 1 . . . A 27 ASN HB3 . 19309 1 171 . 1 1 27 27 ASN HD21 H 1 6.96 0.001 . 1 . . . A 27 ASN HD21 . 19309 1 172 . 1 1 27 27 ASN HD22 H 1 7.41 0.001 . 1 . . . A 27 ASN HD22 . 19309 1 173 . 1 1 28 28 LYS H H 1 8.00 0.006 . 1 . . . A 28 LYS H . 19309 1 174 . 1 1 28 28 LYS HA H 1 4.18 0.004 . 1 . . . A 28 LYS HA . 19309 1 175 . 1 1 28 28 LYS HB2 H 1 1.69 0.006 . 1 . . . A 28 LYS HB2 . 19309 1 176 . 1 1 28 28 LYS HB3 H 1 1.69 0.006 . 1 . . . A 28 LYS HB3 . 19309 1 177 . 1 1 28 28 LYS HG2 H 1 1.30 0.008 . 1 . . . A 28 LYS HG2 . 19309 1 178 . 1 1 28 28 LYS HG3 H 1 1.30 0.008 . 1 . . . A 28 LYS HG3 . 19309 1 179 . 1 1 28 28 LYS HD2 H 1 1.50 0.006 . 1 . . . A 28 LYS HD2 . 19309 1 180 . 1 1 28 28 LYS HD3 H 1 1.50 0.006 . 1 . . . A 28 LYS HD3 . 19309 1 181 . 1 1 28 28 LYS HE2 H 1 2.74 0.004 . 1 . . . A 28 LYS HE2 . 19309 1 182 . 1 1 28 28 LYS HE3 H 1 2.74 0.004 . 1 . . . A 28 LYS HE3 . 19309 1 183 . 1 1 29 29 GLY H H 1 8.15 0.006 . 1 . . . A 29 GLY H . 19309 1 184 . 1 1 29 29 GLY HA2 H 1 3.71 0.008 . 1 . . . A 29 GLY HA2 . 19309 1 185 . 1 1 29 29 GLY HA3 H 1 3.78 0.007 . 1 . . . A 29 GLY HA3 . 19309 1 186 . 1 1 30 30 ALA H H 1 7.89 0.003 . 1 . . . A 30 ALA H . 19309 1 187 . 1 1 30 30 ALA HA H 1 4.36 0.005 . 1 . . . A 30 ALA HA . 19309 1 188 . 1 1 30 30 ALA HB1 H 1 1.16 0.001 . 1 . . . A 30 ALA HB1 . 19309 1 189 . 1 1 30 30 ALA HB2 H 1 1.16 0.001 . 1 . . . A 30 ALA HB2 . 19309 1 190 . 1 1 30 30 ALA HB3 H 1 1.16 0.001 . 1 . . . A 30 ALA HB3 . 19309 1 191 . 1 1 31 31 ILE H H 1 7.92 0.005 . 1 . . . A 31 ILE H . 19309 1 192 . 1 1 31 31 ILE HA H 1 4.19 0.004 . 1 . . . A 31 ILE HA . 19309 1 193 . 1 1 31 31 ILE HB H 1 1.71 0.007 . 1 . . . A 31 ILE HB . 19309 1 194 . 1 1 31 31 ILE HG12 H 1 1.04 0.005 . 1 . . . A 31 ILE HG12 . 19309 1 195 . 1 1 31 31 ILE HG13 H 1 1.41 0.005 . 1 . . . A 31 ILE HG13 . 19309 1 196 . 1 1 31 31 ILE HG21 H 1 0.78 0.012 . 1 . . . A 31 ILE HG21 . 19309 1 197 . 1 1 31 31 ILE HG22 H 1 0.78 0.012 . 1 . . . A 31 ILE HG22 . 19309 1 198 . 1 1 31 31 ILE HG23 H 1 0.78 0.012 . 1 . . . A 31 ILE HG23 . 19309 1 199 . 1 1 31 31 ILE HD11 H 1 0.78 0.008 . 1 . . . A 31 ILE HD11 . 19309 1 200 . 1 1 31 31 ILE HD12 H 1 0.78 0.008 . 1 . . . A 31 ILE HD12 . 19309 1 201 . 1 1 31 31 ILE HD13 H 1 0.78 0.008 . 1 . . . A 31 ILE HD13 . 19309 1 202 . 1 1 32 32 ILE H H 1 7.74 0.005 . 1 . . . A 32 ILE H . 19309 1 203 . 1 1 32 32 ILE HA H 1 4.19 0.001 . 1 . . . A 32 ILE HA . 19309 1 204 . 1 1 32 32 ILE HB H 1 1.69 0.005 . 1 . . . A 32 ILE HB . 19309 1 205 . 1 1 32 32 ILE HG12 H 1 1.41 0.008 . 1 . . . A 32 ILE HG12 . 19309 1 206 . 1 1 32 32 ILE HG13 H 1 1.06 0.008 . 1 . . . A 32 ILE HG13 . 19309 1 207 . 1 1 32 32 ILE HG21 H 1 0.80 0.004 . 1 . . . A 32 ILE HG21 . 19309 1 208 . 1 1 32 32 ILE HG22 H 1 0.80 0.004 . 1 . . . A 32 ILE HG22 . 19309 1 209 . 1 1 32 32 ILE HG23 H 1 0.80 0.004 . 1 . . . A 32 ILE HG23 . 19309 1 210 . 1 1 32 32 ILE HD11 H 1 0.80 0.008 . 1 . . . A 32 ILE HD11 . 19309 1 211 . 1 1 32 32 ILE HD12 H 1 0.80 0.008 . 1 . . . A 32 ILE HD12 . 19309 1 212 . 1 1 32 32 ILE HD13 H 1 0.80 0.008 . 1 . . . A 32 ILE HD13 . 19309 1 213 . 1 1 33 33 GLY H H 1 8.11 0.003 . 1 . . . A 33 GLY H . 19309 1 214 . 1 1 33 33 GLY HA2 H 1 3.68 0.006 . 1 . . . A 33 GLY HA2 . 19309 1 215 . 1 1 33 33 GLY HA3 H 1 3.79 0.004 . 1 . . . A 33 GLY HA3 . 19309 1 216 . 1 1 34 34 LEU H H 1 7.89 0.009 . 1 . . . A 34 LEU H . 19309 1 217 . 1 1 34 34 LEU HA H 1 4.36 0.001 . 1 . . . A 34 LEU HA . 19309 1 218 . 1 1 34 34 LEU HB2 H 1 1.54 0.004 . 1 . . . A 34 LEU HB2 . 19309 1 219 . 1 1 34 34 LEU HB3 H 1 1.54 0.004 . 1 . . . A 34 LEU HB3 . 19309 1 220 . 1 1 34 34 LEU HG H 1 1.39 0.004 . 1 . . . A 34 LEU HG . 19309 1 221 . 1 1 34 34 LEU HD11 H 1 0.81 0.001 . 1 . . . A 34 LEU HD11 . 19309 1 222 . 1 1 34 34 LEU HD12 H 1 0.81 0.001 . 1 . . . A 34 LEU HD12 . 19309 1 223 . 1 1 34 34 LEU HD13 H 1 0.81 0.001 . 1 . . . A 34 LEU HD13 . 19309 1 224 . 1 1 34 34 LEU HD21 H 1 0.81 0.001 . 1 . . . A 34 LEU HD21 . 19309 1 225 . 1 1 34 34 LEU HD22 H 1 0.81 0.001 . 1 . . . A 34 LEU HD22 . 19309 1 226 . 1 1 34 34 LEU HD23 H 1 0.81 0.001 . 1 . . . A 34 LEU HD23 . 19309 1 227 . 1 1 35 35 MET H H 1 8.18 0.005 . 1 . . . A 35 MET H . 19309 1 228 . 1 1 35 35 MET HA H 1 4.39 0.011 . 1 . . . A 35 MET HA . 19309 1 229 . 1 1 35 35 MET HB2 H 1 1.89 0.003 . 1 . . . A 35 MET HB2 . 19309 1 230 . 1 1 35 35 MET HB3 H 1 1.77 0.006 . 1 . . . A 35 MET HB3 . 19309 1 231 . 1 1 35 35 MET HG2 H 1 2.43 0.001 . 1 . . . A 35 MET HG2 . 19309 1 232 . 1 1 35 35 MET HG3 H 1 2.36 0.001 . 1 . . . A 35 MET HG3 . 19309 1 233 . 1 1 35 35 MET HE1 H 1 1.81 0.001 . 1 . . . A 35 MET HE1 . 19309 1 234 . 1 1 35 35 MET HE2 H 1 1.81 0.001 . 1 . . . A 35 MET HE2 . 19309 1 235 . 1 1 35 35 MET HE3 H 1 1.81 0.001 . 1 . . . A 35 MET HE3 . 19309 1 236 . 1 1 36 36 VAL H H 1 7.66 0.008 . 1 . . . A 36 VAL H . 19309 1 237 . 1 1 36 36 VAL HA H 1 4.18 0.004 . 1 . . . A 36 VAL HA . 19309 1 238 . 1 1 36 36 VAL HB H 1 1.94 0.005 . 1 . . . A 36 VAL HB . 19309 1 239 . 1 1 36 36 VAL HG11 H 1 0.81 0.008 . 1 . . . A 36 VAL HG11 . 19309 1 240 . 1 1 36 36 VAL HG12 H 1 0.81 0.008 . 1 . . . A 36 VAL HG12 . 19309 1 241 . 1 1 36 36 VAL HG13 H 1 0.81 0.008 . 1 . . . A 36 VAL HG13 . 19309 1 242 . 1 1 36 36 VAL HG21 H 1 0.81 0.008 . 1 . . . A 36 VAL HG21 . 19309 1 243 . 1 1 36 36 VAL HG22 H 1 0.81 0.008 . 1 . . . A 36 VAL HG22 . 19309 1 244 . 1 1 36 36 VAL HG23 H 1 0.81 0.008 . 1 . . . A 36 VAL HG23 . 19309 1 245 . 1 1 37 37 GLY H H 1 8.22 0.004 . 1 . . . A 37 GLY H . 19309 1 246 . 1 1 37 37 GLY HA2 H 1 3.76 0.005 . 1 . . . A 37 GLY HA2 . 19309 1 247 . 1 1 37 37 GLY HA3 H 1 3.76 0.005 . 1 . . . A 37 GLY HA3 . 19309 1 248 . 1 1 38 38 GLY H H 1 8.05 0.006 . 1 . . . A 38 GLY H . 19309 1 249 . 1 1 38 38 GLY HA2 H 1 3.77 0.010 . 1 . . . A 38 GLY HA2 . 19309 1 250 . 1 1 38 38 GLY HA3 H 1 3.83 0.010 . 1 . . . A 38 GLY HA3 . 19309 1 251 . 1 1 39 39 VAL H H 1 7.81 0.006 . 1 . . . A 39 VAL H . 19309 1 252 . 1 1 39 39 VAL HA H 1 4.35 0.001 . 1 . . . A 39 VAL HA . 19309 1 253 . 1 1 39 39 VAL HB H 1 1.94 0.001 . 1 . . . A 39 VAL HB . 19309 1 254 . 1 1 39 39 VAL HG11 H 1 0.82 0.005 . 1 . . . A 39 VAL HG11 . 19309 1 255 . 1 1 39 39 VAL HG12 H 1 0.82 0.005 . 1 . . . A 39 VAL HG12 . 19309 1 256 . 1 1 39 39 VAL HG13 H 1 0.82 0.005 . 1 . . . A 39 VAL HG13 . 19309 1 257 . 1 1 39 39 VAL HG21 H 1 0.82 0.005 . 1 . . . A 39 VAL HG21 . 19309 1 258 . 1 1 39 39 VAL HG22 H 1 0.82 0.005 . 1 . . . A 39 VAL HG22 . 19309 1 259 . 1 1 39 39 VAL HG23 H 1 0.82 0.005 . 1 . . . A 39 VAL HG23 . 19309 1 260 . 1 1 40 40 VAL H H 1 8.04 0.001 . 1 . . . A 40 VAL H . 19309 1 261 . 1 1 40 40 VAL HA H 1 4.11 0.002 . 1 . . . A 40 VAL HA . 19309 1 262 . 1 1 40 40 VAL HB H 1 2.02 0.001 . 1 . . . A 40 VAL HB . 19309 1 263 . 1 1 40 40 VAL HG11 H 1 0.87 0.001 . 1 . . . A 40 VAL HG11 . 19309 1 264 . 1 1 40 40 VAL HG12 H 1 0.87 0.001 . 1 . . . A 40 VAL HG12 . 19309 1 265 . 1 1 40 40 VAL HG13 H 1 0.87 0.001 . 1 . . . A 40 VAL HG13 . 19309 1 266 . 1 1 40 40 VAL HG21 H 1 0.87 0.001 . 1 . . . A 40 VAL HG21 . 19309 1 267 . 1 1 40 40 VAL HG22 H 1 0.87 0.001 . 1 . . . A 40 VAL HG22 . 19309 1 268 . 1 1 40 40 VAL HG23 H 1 0.87 0.001 . 1 . . . A 40 VAL HG23 . 19309 1 stop_ save_