data_19393 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19393 _Entry.Title ; Solid-state NMR sequential assignment of Osaka-Mutant Amyloid-beta (A 1-40 E22 ) fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-29 _Entry.Accession_date 2013-07-29 _Entry.Last_release_date 2014-02-13 _Entry.Original_release_date 2014-02-13 _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 SOLID-STATE _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 Matthias Huber . . . 19393 2 Oxana Ovchinnikova . Y. . 19393 3 Anne Schuetz . K. . 19393 4 Rudi Glockshuber . . . 19393 5 Beat Meier . H. . 19393 6 Anja Bockmann . . . 19393 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 19393 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 413 19393 '15N chemical shifts' 101 19393 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 . . 2014-02-13 2013-07-27 original author . 19393 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19393 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24395155 _Citation.Full_citation . _Citation.Title 'Solid-state NMR sequential assignment of Osaka-mutant amyloid-beta (A1-40 E22) fibrils.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2014 _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 Matthias Huber . . . 19393 1 2 'Oxana Yu' Ovchinnikova . . . 19393 1 3 Anne Schutz . K. . 19393 1 4 Rudi Glockshuber . . . 19393 1 5 Beat Meier . H. . 19393 1 6 Anja Bockmann . . . 19393 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Alzheimer's disease' 19393 1 'amyloid beta' 19393 1 fibrils 19393 1 'prion structures' 19393 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19393 _Assembly.ID 1 _Assembly.Name 'Abeta Fibrils' _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 . _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 Abeta 1 $Abeta A . yes native yes no . . . 19393 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Abeta _Entity.Sf_category entity _Entity.Sf_framecode Abeta _Entity.Entry_ID 19393 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Abeta _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 ADVGSNKGAIIGLMVGGVV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'E22 Delta' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; This alternative numbering was introduced because the molecule assigned is a deletion mutation where residue 22 is deleted. Conventionall, still the wild-type numering is maintained which increases thee rsidue number by one from residie 22 of a continuous numebering. ; _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) . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 2 no BMRB 15775 . APP_C99 . . . . . 102.56 122 97.50 97.50 3.93e-16 . . . . 19393 1 3 no BMRB 17159 . Amyloid_beta-Peptide . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 4 no BMRB 17186 . Abeta . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 5 no BMRB 17764 . Abeta . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 6 no BMRB 17793 . Abeta(1-42) . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 7 no BMRB 17794 . Abeta(1-42) . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 8 no BMRB 17795 . Abeta(1-40) . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 9 no BMRB 17796 . Abeta40 . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 10 no BMRB 18052 . Pyroglutamate_Abeta . . . . . 94.87 38 97.30 97.30 1.15e-13 . . . . 19393 1 11 no BMRB 18127 . beta-amyloid . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 12 no BMRB 18128 . beta-amyloid . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 13 no BMRB 18129 . beta-amyloid . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 14 no BMRB 18131 . beta-amyloid . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 15 no BMRB 19009 . beta-amyloid_peptide . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 16 no BMRB 19309 . amyloid_peptide . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 17 no BMRB 25218 . amyloid_peptide . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 18 no BMRB 25289 . amyloid_beta . . . . . 100.00 39 100.00 100.00 9.32e-18 . . . . 19393 1 19 no BMRB 25429 . entity . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 20 no BMRB 26508 . amyloid_B . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 21 no BMRB 26516 . amyloid_B . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 22 no PDB 1AML . "The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 23 no PDB 1BA4 . "The Solution Structure Of Amyloid Beta-Peptide (1-40) In A Water-Micelle Environment. Is The Membrane-Spanning Domain Where We " . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 24 no PDB 1IYT . "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 25 no PDB 1Z0Q . "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 26 no PDB 2BEG . "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 27 no PDB 2G47 . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 28 no PDB 2LFM . "A Partially Folded Structure Of Amyloid-Beta(1 40) In An Aqueous Environment" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 29 no PDB 2LMN . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Positive Stagger" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 30 no PDB 2LMO . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Negative Stagger" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 31 no PDB 2LMP . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Positive Stagger" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 32 no PDB 2LMQ . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Negative Stagger" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 33 no PDB 2LP1 . "The Solution Nmr Structure Of The Transmembrane C-Terminal Domain Of The Amyloid Precursor Protein (C99)" . . . . . 102.56 122 97.50 97.50 3.93e-16 . . . . 19393 1 34 no PDB 2M4J . "40-residue Beta-amyloid Fibril Derived From Alzheimer's Disease Brain" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 35 no PDB 2M9R . "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 36 no PDB 2M9S . "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 37 no PDB 2MVX . "Atomic-resolution 3d Structure Of Amyloid-beta Fibrils: The Osaka Mutation" . . . . . 100.00 39 100.00 100.00 9.32e-18 . . . . 19393 1 38 no PDB 2MXU . "42-residue Beta Amyloid Fibril" . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 39 no PDB 2OTK . "Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 40 no PDB 2WK3 . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-42)" . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 41 no PDB 3IFN . "X-ray Structure Of Amyloid Beta Peptide:antibody (abeta1-40:12a11) Complex" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 42 no PDB 4M1C . "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Amyloid-beta (1-40)" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 43 no PDB 4MVI . "Crystal Structure Of An Engineered Lipocalin (anticalin Us7) In Complex With The Alzheimer Amyloid Peptide Abeta(1-40)" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 44 no PDB 4MVL . "Crystal Structure Of An Engineered Lipocalin (anticalin H1ga) In Complex With The Alzheimer Amyloid Peptide Abeta1-40" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 45 no PDB 4NGE . "Crystal Structure Of Human Presequence Protease In Complex With Amyloid-beta (1-40)" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 46 no PDB 4ONG . "Fab Fragment Of 3d6 In Complex With Amyloid Beta 1-40" . . . . . 102.56 40 97.50 97.50 5.23e-16 . . . . 19393 1 47 no DBJ BAA22264 . "amyloid precursor protein [Homo sapiens]" . . . . . 102.56 770 97.50 97.50 2.71e-16 . . . . 19393 1 48 no DBJ BAA84580 . "amyloid precursor protein [Sus scrofa]" . . . . . 102.56 770 97.50 97.50 2.71e-16 . . . . 19393 1 49 no DBJ BAD51938 . "amyloid beta A4 precursor protein [Macaca fascicularis]" . . . . . 102.56 696 97.50 97.50 2.46e-16 . . . . 19393 1 50 no DBJ BAE01907 . "unnamed protein product [Macaca fascicularis]" . . . . . 102.56 751 97.50 97.50 2.65e-16 . . . . 19393 1 51 no DBJ BAG10647 . "amyloid beta A4 protein precursor [synthetic construct]" . . . . . 102.56 770 97.50 97.50 2.71e-16 . . . . 19393 1 52 no EMBL CAA30050 . "amyloid A4 protein [Homo sapiens]" . . . . . 102.56 751 97.50 97.50 2.65e-16 . . . . 19393 1 53 no EMBL CAA31830 . "A4 amyloid protein precursor [Homo sapiens]" . . . . . 102.56 695 97.50 97.50 2.46e-16 . . . . 19393 1 54 no EMBL CAA39589 . "amyloid precursor protein [Bos taurus]" . . . . . 102.56 59 97.50 97.50 1.31e-16 . . . . 19393 1 55 no EMBL CAA39590 . "amyloid precursor protein [Canis lupus familiaris]" . . . . . 102.56 58 97.50 97.50 1.32e-16 . . . . 19393 1 56 no EMBL CAA39591 . "amyloid precursor protein [Cavia sp.]" . . . . . 102.56 58 97.50 97.50 1.32e-16 . . . . 19393 1 57 no GB AAA35540 . "amyloid protein, partial [Homo sapiens]" . . . . . 97.44 97 97.37 97.37 6.86e-15 . . . . 19393 1 58 no GB AAA36829 . "amyloid b-protein precursor [Macaca fascicularis]" . . . . . 102.56 695 97.50 97.50 2.46e-16 . . . . 19393 1 59 no GB AAA51722 . "amyloid beta-protein precursor, partial [Homo sapiens]" . . . . . 102.56 412 97.50 97.50 8.95e-17 . . . . 19393 1 60 no GB AAA51726 . "beta-amyloid A4, partial [Homo sapiens]" . . . . . 102.56 264 97.50 97.50 1.67e-16 . . . . 19393 1 61 no GB AAA51727 . "amyloid-beta protein, partial [Homo sapiens]" . . . . . 102.56 82 97.50 97.50 1.40e-16 . . . . 19393 1 62 no PIR A60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" . . . . . 102.56 57 97.50 97.50 1.41e-16 . . . . 19393 1 63 no PIR D60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" . . . . . 102.56 57 97.50 97.50 1.41e-16 . . . . 19393 1 64 no PIR E60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" . . . . . 102.56 57 97.50 97.50 1.41e-16 . . . . 19393 1 65 no PIR G60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" . . . . . 102.56 57 97.50 97.50 1.41e-16 . . . . 19393 1 66 no PIR PQ0438 . "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" . . . . . 102.56 82 97.50 97.50 1.40e-16 . . . . 19393 1 67 no PRF 1303338A . "amyloid A4 protein precursor" . . . . . 102.56 695 97.50 97.50 2.46e-16 . . . . 19393 1 68 no PRF 1403400A . "amyloid protein A4" . . . . . 102.56 751 97.50 97.50 2.65e-16 . . . . 19393 1 69 no PRF 1405204A . "amyloid protein" . . . . . 102.56 42 97.50 97.50 4.60e-16 . . . . 19393 1 70 no PRF 1507304A . "beta amyloid peptide precursor" . . . . . 102.56 412 97.50 97.50 8.95e-17 . . . . 19393 1 71 no PRF 1507304B . "beta amyloid peptide precursor" . . . . . 102.56 574 97.50 97.50 1.92e-16 . . . . 19393 1 72 no REF NP_000475 . "amyloid beta A4 protein isoform a precursor [Homo sapiens]" . . . . . 102.56 770 97.50 97.50 2.71e-16 . . . . 19393 1 73 no REF NP_001006601 . "amyloid beta A4 protein isoform APP-770 precursor [Canis lupus familiaris]" . . . . . 102.56 770 97.50 97.50 2.71e-16 . . . . 19393 1 74 no REF NP_001013036 . "amyloid beta A4 protein precursor [Pan troglodytes]" . . . . . 102.56 770 97.50 97.50 2.71e-16 . . . . 19393 1 75 no REF NP_001070264 . "amyloid beta A4 protein precursor [Bos taurus]" . . . . . 102.56 695 97.50 97.50 2.46e-16 . . . . 19393 1 76 no REF NP_001127014 . "amyloid beta A4 protein precursor [Pongo abelii]" . . . . . 102.56 695 97.50 97.50 2.46e-16 . . . . 19393 1 77 no SP P05067 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; AltName: Full=APPI; Short=APP; AltName: Full=Alzheimer disease amylo" . . . . . 102.56 770 97.50 97.50 2.71e-16 . . . . 19393 1 78 no SP P53601 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 102.56 770 97.50 97.50 2.71e-16 . . . . 19393 1 79 no SP P79307 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 102.56 770 97.50 97.50 2.71e-16 . . . . 19393 1 80 no SP Q28053 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 102.56 59 97.50 97.50 1.31e-16 . . . . 19393 1 81 no SP Q28280 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 102.56 58 97.50 97.50 1.32e-16 . . . . 19393 1 82 no TPG DAA33655 . "TPA: amyloid beta A4 protein [Bos taurus]" . . . . . 102.56 695 97.50 97.50 2.46e-16 . . . . 19393 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 1 ASP . 19393 1 2 2 ALA . 19393 1 3 3 GLU . 19393 1 4 4 PHE . 19393 1 5 5 ARG . 19393 1 6 6 HIS . 19393 1 7 7 ASP . 19393 1 8 8 SER . 19393 1 9 9 GLY . 19393 1 10 10 TYR . 19393 1 11 11 GLU . 19393 1 12 12 VAL . 19393 1 13 13 HIS . 19393 1 14 14 HIS . 19393 1 15 15 GLN . 19393 1 16 16 LYS . 19393 1 17 17 LEU . 19393 1 18 18 VAL . 19393 1 19 19 PHE . 19393 1 20 20 PHE . 19393 1 21 21 ALA . 19393 1 22 23 ASP . 19393 1 23 24 VAL . 19393 1 24 25 GLY . 19393 1 25 26 SER . 19393 1 26 27 ASN . 19393 1 27 28 LYS . 19393 1 28 29 GLY . 19393 1 29 30 ALA . 19393 1 30 31 ILE . 19393 1 31 32 ILE . 19393 1 32 33 GLY . 19393 1 33 34 LEU . 19393 1 34 35 MET . 19393 1 35 36 VAL . 19393 1 36 37 GLY . 19393 1 37 38 GLY . 19393 1 38 39 VAL . 19393 1 39 40 VAL . 19393 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 19393 1 . ALA 2 2 19393 1 . GLU 3 3 19393 1 . PHE 4 4 19393 1 . ARG 5 5 19393 1 . HIS 6 6 19393 1 . ASP 7 7 19393 1 . SER 8 8 19393 1 . GLY 9 9 19393 1 . TYR 10 10 19393 1 . GLU 11 11 19393 1 . VAL 12 12 19393 1 . HIS 13 13 19393 1 . HIS 14 14 19393 1 . GLN 15 15 19393 1 . LYS 16 16 19393 1 . LEU 17 17 19393 1 . VAL 18 18 19393 1 . PHE 19 19 19393 1 . PHE 20 20 19393 1 . ALA 21 21 19393 1 . ASP 22 22 19393 1 . VAL 23 23 19393 1 . GLY 24 24 19393 1 . SER 25 25 19393 1 . ASN 26 26 19393 1 . LYS 27 27 19393 1 . GLY 28 28 19393 1 . ALA 29 29 19393 1 . ILE 30 30 19393 1 . ILE 31 31 19393 1 . GLY 32 32 19393 1 . LEU 33 33 19393 1 . MET 34 34 19393 1 . VAL 35 35 19393 1 . GLY 36 36 19393 1 . GLY 37 37 19393 1 . VAL 38 38 19393 1 . VAL 39 39 19393 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 19393 _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 $Abeta . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19393 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 19393 _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 $Abeta . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pRSETA . . . . . . 19393 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_UL _Sample.Sf_category sample _Sample.Sf_framecode UL _Sample.Entry_ID 19393 _Sample.ID 1 _Sample.Type fiber _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Abeta '[U-100% 13C; U-100% 15N]' . . 1 $Abeta . . 40 . . w/v 20 . . . 19393 1 2 H2O 'natural abundance' . . . . . . 60 . . w/v 20 . . . 19393 1 stop_ save_ save_U13C _Sample.Sf_category sample _Sample.Sf_framecode U13C _Sample.Entry_ID 19393 _Sample.ID 2 _Sample.Type fiber _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Abeta '[U-100% 13C]' . . 1 $Abeta . . 40 . . w/v 20 . . . 19393 2 2 H2O 'natural abundance' . . . . . . 60 . . w/v 20 . . . 19393 2 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 19393 _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 'ionic strength' 0 0.05 M 19393 1 pH 7 2 pH 19393 1 pressure 1 . atm 19393 1 temperature 280 5 K 19393 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 19393 _Software.ID 1 _Software.Name CcpNMR _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19393 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19393 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_850 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 850 _NMR_spectrometer.Entry_ID 19393 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 19393 _NMR_spectrometer.ID 2 _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 19393 _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 1 850 Bruker Avance . 850 . . . 19393 1 2 600 Bruker Avance . 600 . . . 19393 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 19393 _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 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $UL solid . . 1 $sample_conditions_1 . . . 2 $600 . . . . . . . . . . . . . . . . 19393 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $U13C solid . . 1 $sample_conditions_1 . . . 1 $850 . . . . . . . . . . . . . . . . 19393 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 19393 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CCPNMR _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 19393 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19393 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19393 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_13C_shifts_homogeneous_U13C_sample _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 13C_shifts_homogeneous_U13C_sample _Assigned_chem_shift_list.Entry_ID 19393 _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 2 '2D 1H-1H NOESY' . . . 19393 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 C C 13 173.612 0.2 . 1 . . . . 1 ASP C . 19393 1 2 . 1 1 1 1 ASP CA C 13 54.207 0.2 . 1 . . . . 1 ASP CA . 19393 1 3 . 1 1 1 1 ASP CB C 13 40.973 0.2 . 1 . . . . 1 ASP CB . 19393 1 4 . 1 1 1 1 ASP CG C 13 179.683 0.2 . 1 . . . . 1 ASP CG . 19393 1 5 . 1 1 1 1 ASP N N 15 37.112 0.2 . 1 . . . . 1 ASP N . 19393 1 6 . 1 1 2 2 ALA C C 13 177.803 0.2 . 1 . . . . 2 ALA C . 19393 1 7 . 1 1 2 2 ALA CA C 13 51.914 0.2 . 1 . . . . 2 ALA CA . 19393 1 8 . 1 1 2 2 ALA CB C 13 15.674 0.2 . 1 . . . . 2 ALA CB . 19393 1 9 . 1 1 2 2 ALA N N 15 117.636 0.2 . 1 . . . . 2 ALA N . 19393 1 10 . 1 1 3 3 GLU C C 13 176.542 0.2 . 1 . . . . 3 GLU C . 19393 1 11 . 1 1 3 3 GLU CA C 13 62.554 0.2 . 1 . . . . 3 GLU CA . 19393 1 12 . 1 1 3 3 GLU CB C 13 29.483 0.2 . 1 . . . . 3 GLU CB . 19393 1 13 . 1 1 3 3 GLU CG C 13 39.212 0.2 . 1 . . . . 3 GLU CG . 19393 1 14 . 1 1 3 3 GLU CD C 13 183.628 0.2 . 1 . . . . 3 GLU CD . 19393 1 15 . 1 1 3 3 GLU N N 15 121.939 0.2 . 1 . . . . 3 GLU N . 19393 1 16 . 1 1 4 4 PHE C C 13 175.903 0.2 . 1 . . . . 4 PHE C . 19393 1 17 . 1 1 4 4 PHE CA C 13 58.141 0.2 . 1 . . . . 4 PHE CA . 19393 1 18 . 1 1 4 4 PHE CB C 13 41.747 0.2 . 1 . . . . 4 PHE CB . 19393 1 19 . 1 1 4 4 PHE CG C 13 137.255 0.2 . 1 . . . . 4 PHE CG . 19393 1 20 . 1 1 4 4 PHE CD1 C 13 132.657 0.2 . 1 . . . . 4 PHE CD1 . 19393 1 21 . 1 1 4 4 PHE CD2 C 13 132.657 0.2 . 1 . . . . 4 PHE CD2 . 19393 1 22 . 1 1 4 4 PHE CE1 C 13 131.756 0.2 . 1 . . . . 4 PHE CE1 . 19393 1 23 . 1 1 4 4 PHE CE2 C 13 131.756 0.2 . 1 . . . . 4 PHE CE2 . 19393 1 24 . 1 1 4 4 PHE CZ C 13 128.716 0.2 . 1 . . . . 4 PHE CZ . 19393 1 25 . 1 1 4 4 PHE N N 15 114.566 0.2 . 1 . . . . 4 PHE N . 19393 1 26 . 1 1 5 5 ARG C C 13 173.343 0.2 . 1 . . . . 5 ARG C . 19393 1 27 . 1 1 5 5 ARG CA C 13 54.687 0.2 . 1 . . . . 5 ARG CA . 19393 1 28 . 1 1 5 5 ARG CB C 13 33.703 0.2 . 1 . . . . 5 ARG CB . 19393 1 29 . 1 1 5 5 ARG CG C 13 27.373 0.2 . 1 . . . . 5 ARG CG . 19393 1 30 . 1 1 5 5 ARG CD C 13 43.8 0.2 . 1 . . . . 5 ARG CD . 19393 1 31 . 1 1 5 5 ARG CZ C 13 159.6 0.2 . 1 . . . . 5 ARG CZ . 19393 1 32 . 1 1 5 5 ARG N N 15 131.278 0.2 . 1 . . . . 5 ARG N . 19393 1 33 . 1 1 5 5 ARG NE N 15 85.08 0.2 . 1 . . . . 5 ARG NE . 19393 1 34 . 1 1 5 5 ARG NH1 N 15 72.865 0.2 . 2 . . . . 5 ARG NH1 . 19393 1 35 . 1 1 5 5 ARG NH2 N 15 70.87 0.2 . 2 . . . . 5 ARG NH2 . 19393 1 36 . 1 1 6 6 HIS C C 13 171.838 0.2 . 1 . . . . 6 HIS C . 19393 1 37 . 1 1 6 6 HIS CA C 13 51.198 0.2 . 1 . . . . 6 HIS CA . 19393 1 38 . 1 1 6 6 HIS CB C 13 32.314 0.2 . 1 . . . . 6 HIS CB . 19393 1 39 . 1 1 6 6 HIS CG C 13 131.487 0.2 . 1 . . . . 6 HIS CG . 19393 1 40 . 1 1 6 6 HIS CD2 C 13 117.244 0.2 . 1 . . . . 6 HIS CD2 . 19393 1 41 . 1 1 6 6 HIS CE1 C 13 137.172 0.2 . 1 . . . . 6 HIS CE1 . 19393 1 42 . 1 1 6 6 HIS N N 15 125.75 0.2 . 1 . . . . 6 HIS N . 19393 1 43 . 1 1 6 6 HIS ND1 N 15 181.845 0.2 . 1 . . . . 6 HIS ND1 . 19393 1 44 . 1 1 6 6 HIS NE2 N 15 174.708 0.2 . 1 . . . . 6 HIS NE2 . 19393 1 45 . 1 1 7 7 ASP C C 13 174.252 0.2 . 1 . . . . 7 ASP C . 19393 1 46 . 1 1 7 7 ASP CA C 13 52.536 0.2 . 1 . . . . 7 ASP CA . 19393 1 47 . 1 1 7 7 ASP CB C 13 42.249 0.2 . 1 . . . . 7 ASP CB . 19393 1 48 . 1 1 7 7 ASP CG C 13 179.943 0.2 . 1 . . . . 7 ASP CG . 19393 1 49 . 1 1 7 7 ASP N N 15 129.993 0.2 . 1 . . . . 7 ASP N . 19393 1 50 . 1 1 8 8 SER C C 13 175.482 0.2 . 1 . . . . 8 SER C . 19393 1 51 . 1 1 8 8 SER CA C 13 55.081 0.2 . 1 . . . . 8 SER CA . 19393 1 52 . 1 1 8 8 SER CB C 13 66.29 0.2 . 1 . . . . 8 SER CB . 19393 1 53 . 1 1 8 8 SER N N 15 116.203 0.2 . 1 . . . . 8 SER N . 19393 1 54 . 1 1 9 9 GLY C C 13 173.823 0.2 . 1 . . . . 9 GLY C . 19393 1 55 . 1 1 9 9 GLY CA C 13 47.209 0.2 . 1 . . . . 9 GLY CA . 19393 1 56 . 1 1 9 9 GLY N N 15 111.963 0.2 . 1 . . . . 9 GLY N . 19393 1 57 . 1 1 10 10 TYR C C 13 172.774 0.2 . 1 . . . . 10 TYR C . 19393 1 58 . 1 1 10 10 TYR CA C 13 57.959 0.2 . 1 . . . . 10 TYR CA . 19393 1 59 . 1 1 10 10 TYR CB C 13 42.099 0.2 . 1 . . . . 10 TYR CB . 19393 1 60 . 1 1 10 10 TYR CD1 C 13 133.234 0.2 . 1 . . . . 10 TYR CD1 . 19393 1 61 . 1 1 10 10 TYR CD2 C 13 133.234 0.2 . 1 . . . . 10 TYR CD2 . 19393 1 62 . 1 1 10 10 TYR CE1 C 13 118.471 0.2 . 1 . . . . 10 TYR CE1 . 19393 1 63 . 1 1 10 10 TYR CE2 C 13 118.471 0.2 . 1 . . . . 10 TYR CE2 . 19393 1 64 . 1 1 10 10 TYR CZ C 13 156.54 0.2 . 1 . . . . 10 TYR CZ . 19393 1 65 . 1 1 10 10 TYR N N 15 124.974 0.2 . 1 . . . . 10 TYR N . 19393 1 66 . 1 1 11 11 GLU CA C 13 54.889 0.2 . 1 . . . . 11 GLU CA . 19393 1 67 . 1 1 11 11 GLU CB C 13 32.307 0.2 . 1 . . . . 11 GLU CB . 19393 1 68 . 1 1 11 11 GLU CG C 13 38.092 0.2 . 1 . . . . 11 GLU CG . 19393 1 69 . 1 1 11 11 GLU CD C 13 183.631 0.2 . 1 . . . . 11 GLU CD . 19393 1 70 . 1 1 12 12 VAL C C 13 175.762 0.2 . 1 . . . . 12 VAL C . 19393 1 71 . 1 1 12 12 VAL CA C 13 60.555 0.2 . 1 . . . . 12 VAL CA . 19393 1 72 . 1 1 12 12 VAL CB C 13 34.899 0.2 . 1 . . . . 12 VAL CB . 19393 1 73 . 1 1 12 12 VAL CG1 C 13 21.528 0.2 . 2 . . . . 12 VAL CG1 . 19393 1 74 . 1 1 12 12 VAL CG2 C 13 21.227 0.2 . 2 . . . . 12 VAL CG2 . 19393 1 75 . 1 1 12 12 VAL N N 15 126.012 0.2 . 1 . . . . 12 VAL N . 19393 1 76 . 1 1 13 13 HIS C C 13 173.609 0.2 . 1 . . . . 13 HIS C . 19393 1 77 . 1 1 13 13 HIS CA C 13 50.444 0.2 . 1 . . . . 13 HIS CA . 19393 1 78 . 1 1 13 13 HIS CB C 13 33.4 0.2 . 1 . . . . 13 HIS CB . 19393 1 79 . 1 1 13 13 HIS CG C 13 133.072 0.2 . 1 . . . . 13 HIS CG . 19393 1 80 . 1 1 13 13 HIS CD2 C 13 113.961 0.2 . 1 . . . . 13 HIS CD2 . 19393 1 81 . 1 1 13 13 HIS CE1 C 13 139.891 0.2 . 1 . . . . 13 HIS CE1 . 19393 1 82 . 1 1 13 13 HIS N N 15 125.928 0.2 . 1 . . . . 13 HIS N . 19393 1 83 . 1 1 13 13 HIS ND1 N 15 191.682 0.2 . 1 . . . . 13 HIS ND1 . 19393 1 84 . 1 1 13 13 HIS NE2 N 15 170.029 0.2 . 1 . . . . 13 HIS NE2 . 19393 1 85 . 1 1 14 14 HIS C C 13 173.537 0.2 . 1 . . . . 14 HIS C . 19393 1 86 . 1 1 14 14 HIS CA C 13 54.918 0.2 . 1 . . . . 14 HIS CA . 19393 1 87 . 1 1 14 14 HIS CB C 13 31.967 0.2 . 1 . . . . 14 HIS CB . 19393 1 88 . 1 1 14 14 HIS CG C 13 135.601 0.2 . 1 . . . . 14 HIS CG . 19393 1 89 . 1 1 14 14 HIS CD2 C 13 118.597 0.2 . 1 . . . . 14 HIS CD2 . 19393 1 90 . 1 1 14 14 HIS CE1 C 13 138.435 0.2 . 1 . . . . 14 HIS CE1 . 19393 1 91 . 1 1 14 14 HIS N N 15 117.994 0.2 . 1 . . . . 14 HIS N . 19393 1 92 . 1 1 14 14 HIS NE2 N 15 171.336 0.2 . 1 . . . . 14 HIS NE2 . 19393 1 93 . 1 1 15 15 GLN C C 13 175.215 0.2 . 1 . . . . 15 GLN C . 19393 1 94 . 1 1 15 15 GLN CA C 13 54.739 0.2 . 1 . . . . 15 GLN CA . 19393 1 95 . 1 1 15 15 GLN CB C 13 33.029 0.2 . 1 . . . . 15 GLN CB . 19393 1 96 . 1 1 15 15 GLN CG C 13 30.551 0.2 . 1 . . . . 15 GLN CG . 19393 1 97 . 1 1 15 15 GLN CD C 13 176.335 0.2 . 1 . . . . 15 GLN CD . 19393 1 98 . 1 1 15 15 GLN N N 15 108.738 0.2 . 1 . . . . 15 GLN N . 19393 1 99 . 1 1 15 15 GLN NE2 N 15 108.666 0.2 . 1 . . . . 15 GLN NE2 . 19393 1 100 . 1 1 16 16 LYS C C 13 174.18 0.2 . 1 . . . . 16 LYS C . 19393 1 101 . 1 1 16 16 LYS CA C 13 55.189 0.2 . 1 . . . . 16 LYS CA . 19393 1 102 . 1 1 16 16 LYS CB C 13 36.672 0.2 . 1 . . . . 16 LYS CB . 19393 1 103 . 1 1 16 16 LYS CG C 13 25.725 0.2 . 1 . . . . 16 LYS CG . 19393 1 104 . 1 1 16 16 LYS CD C 13 30.403 0.2 . 1 . . . . 16 LYS CD . 19393 1 105 . 1 1 16 16 LYS CE C 13 42.113 0.2 . 1 . . . . 16 LYS CE . 19393 1 106 . 1 1 16 16 LYS N N 15 119.78 0.2 . 1 . . . . 16 LYS N . 19393 1 107 . 1 1 16 16 LYS NZ N 15 33.669 0.2 . 1 . . . . 16 LYS NZ . 19393 1 108 . 1 1 17 17 LEU C C 13 175.01 0.2 . 1 . . . . 17 LEU C . 19393 1 109 . 1 1 17 17 LEU CA C 13 54.59 0.2 . 1 . . . . 17 LEU CA . 19393 1 110 . 1 1 17 17 LEU CB C 13 44.697 0.2 . 1 . . . . 17 LEU CB . 19393 1 111 . 1 1 17 17 LEU CG C 13 30.411 0.2 . 1 . . . . 17 LEU CG . 19393 1 112 . 1 1 17 17 LEU CD1 C 13 22.752 0.2 . 2 . . . . 17 LEU CD1 . 19393 1 113 . 1 1 17 17 LEU CD2 C 13 25.046 0.2 . 2 . . . . 17 LEU CD2 . 19393 1 114 . 1 1 17 17 LEU N N 15 127.908 0.2 . 1 . . . . 17 LEU N . 19393 1 115 . 1 1 18 18 VAL C C 13 172.818 0.2 . 1 . . . . 18 VAL C . 19393 1 116 . 1 1 18 18 VAL CA C 13 61.829 0.2 . 1 . . . . 18 VAL CA . 19393 1 117 . 1 1 18 18 VAL CB C 13 33.856 0.2 . 1 . . . . 18 VAL CB . 19393 1 118 . 1 1 18 18 VAL CG1 C 13 22.087 0.2 . 2 . . . . 18 VAL CG1 . 19393 1 119 . 1 1 18 18 VAL CG2 C 13 20.226 0.2 . 2 . . . . 18 VAL CG2 . 19393 1 120 . 1 1 18 18 VAL N N 15 123.473 0.2 . 1 . . . . 18 VAL N . 19393 1 121 . 1 1 19 19 PHE C C 13 174.296 0.2 . 1 . . . . 19 PHE C . 19393 1 122 . 1 1 19 19 PHE CA C 13 55.589 0.2 . 1 . . . . 19 PHE CA . 19393 1 123 . 1 1 19 19 PHE CB C 13 42.482 0.2 . 1 . . . . 19 PHE CB . 19393 1 124 . 1 1 19 19 PHE CG C 13 142.676 0.2 . 1 . . . . 19 PHE CG . 19393 1 125 . 1 1 19 19 PHE CD1 C 13 130.88 0.2 . 3 . . . . 19 PHE CD1 . 19393 1 126 . 1 1 19 19 PHE CD2 C 13 131.842 0.2 . 3 . . . . 19 PHE CD2 . 19393 1 127 . 1 1 19 19 PHE CE1 C 13 131.606 0.2 . 1 . . . . 19 PHE CE1 . 19393 1 128 . 1 1 19 19 PHE CE2 C 13 131.606 0.2 . 1 . . . . 19 PHE CE2 . 19393 1 129 . 1 1 19 19 PHE CZ C 13 128.895 0.2 . 1 . . . . 19 PHE CZ . 19393 1 130 . 1 1 19 19 PHE N N 15 129.219 0.2 . 1 . . . . 19 PHE N . 19393 1 131 . 1 1 20 20 PHE C C 13 170.979 0.2 . 1 . . . . 20 PHE C . 19393 1 132 . 1 1 20 20 PHE CA C 13 58.681 0.2 . 1 . . . . 20 PHE CA . 19393 1 133 . 1 1 20 20 PHE CB C 13 32.908 0.2 . 1 . . . . 20 PHE CB . 19393 1 134 . 1 1 20 20 PHE CG C 13 142.556 0.2 . 1 . . . . 20 PHE CG . 19393 1 135 . 1 1 20 20 PHE CD1 C 13 131.436 0.2 . 3 . . . . 20 PHE CD1 . 19393 1 136 . 1 1 20 20 PHE CD2 C 13 131.494 0.2 . 3 . . . . 20 PHE CD2 . 19393 1 137 . 1 1 20 20 PHE CE1 C 13 134.003 0.2 . 3 . . . . 20 PHE CE1 . 19393 1 138 . 1 1 20 20 PHE CE2 C 13 128.53 0.2 . 3 . . . . 20 PHE CE2 . 19393 1 139 . 1 1 20 20 PHE CZ C 13 129.131 0.2 . 1 . . . . 20 PHE CZ . 19393 1 140 . 1 1 20 20 PHE N N 15 117.351 0.2 . 1 . . . . 20 PHE N . 19393 1 141 . 1 1 21 21 ALA C C 13 177.239 0.2 . 1 . . . . 21 ALA C . 19393 1 142 . 1 1 21 21 ALA CA C 13 49.018 0.2 . 1 . . . . 21 ALA CA . 19393 1 143 . 1 1 21 21 ALA CB C 13 23.136 0.2 . 1 . . . . 21 ALA CB . 19393 1 144 . 1 1 21 21 ALA N N 15 114.846 0.2 . 1 . . . . 21 ALA N . 19393 1 145 . 1 1 22 22 ASP C C 13 175.905 0.2 . 1 . . . . 23 ASP C . 19393 1 146 . 1 1 22 22 ASP CA C 13 55.795 0.2 . 1 . . . . 23 ASP CA . 19393 1 147 . 1 1 22 22 ASP CB C 13 38.714 0.2 . 1 . . . . 23 ASP CB . 19393 1 148 . 1 1 22 22 ASP CG C 13 182.185 0.2 . 1 . . . . 23 ASP CG . 19393 1 149 . 1 1 22 22 ASP N N 15 118.088 0.2 . 1 . . . . 23 ASP N . 19393 1 150 . 1 1 23 23 VAL C C 13 177.17 0.2 . 1 . . . . 24 VAL C . 19393 1 151 . 1 1 23 23 VAL CA C 13 58.434 0.2 . 1 . . . . 24 VAL CA . 19393 1 152 . 1 1 23 23 VAL CB C 13 36.86 0.2 . 1 . . . . 24 VAL CB . 19393 1 153 . 1 1 23 23 VAL CG1 C 13 21.952 0.2 . 2 . . . . 24 VAL CG1 . 19393 1 154 . 1 1 23 23 VAL CG2 C 13 23.087 0.2 . 2 . . . . 24 VAL CG2 . 19393 1 155 . 1 1 23 23 VAL N N 15 118.003 0.2 . 1 . . . . 24 VAL N . 19393 1 156 . 1 1 24 24 GLY C C 13 175.552 0.2 . 1 . . . . 25 GLY C . 19393 1 157 . 1 1 24 24 GLY CA C 13 48.89 0.2 . 1 . . . . 25 GLY CA . 19393 1 158 . 1 1 24 24 GLY N N 15 116.687 0.2 . 1 . . . . 25 GLY N . 19393 1 159 . 1 1 25 25 SER C C 13 171.404 0.2 . 1 . . . . 26 SER C . 19393 1 160 . 1 1 25 25 SER CA C 13 57.844 0.2 . 1 . . . . 26 SER CA . 19393 1 161 . 1 1 25 25 SER CB C 13 66.262 0.2 . 1 . . . . 26 SER CB . 19393 1 162 . 1 1 25 25 SER N N 15 113.992 0.2 . 1 . . . . 26 SER N . 19393 1 163 . 1 1 26 26 ASN C C 13 174.458 0.2 . 1 . . . . 27 ASN C . 19393 1 164 . 1 1 26 26 ASN CA C 13 52.728 0.2 . 1 . . . . 27 ASN CA . 19393 1 165 . 1 1 26 26 ASN CB C 13 40.771 0.2 . 1 . . . . 27 ASN CB . 19393 1 166 . 1 1 26 26 ASN CG C 13 174.421 0.2 . 1 . . . . 27 ASN CG . 19393 1 167 . 1 1 26 26 ASN N N 15 123.927 0.2 . 1 . . . . 27 ASN N . 19393 1 168 . 1 1 27 27 LYS C C 13 174.275 0.2 . 1 . . . . 28 LYS C . 19393 1 169 . 1 1 27 27 LYS CA C 13 54.82 0.2 . 1 . . . . 28 LYS CA . 19393 1 170 . 1 1 27 27 LYS CB C 13 39.452 0.2 . 1 . . . . 28 LYS CB . 19393 1 171 . 1 1 27 27 LYS CG C 13 25.386 0.2 . 1 . . . . 28 LYS CG . 19393 1 172 . 1 1 27 27 LYS CD C 13 30.733 0.2 . 1 . . . . 28 LYS CD . 19393 1 173 . 1 1 27 27 LYS CE C 13 41.812 0.2 . 1 . . . . 28 LYS CE . 19393 1 174 . 1 1 27 27 LYS N N 15 119.79 0.2 . 1 . . . . 28 LYS N . 19393 1 175 . 1 1 27 27 LYS NZ N 15 34.129 0.2 . 1 . . . . 28 LYS NZ . 19393 1 176 . 1 1 28 28 GLY C C 13 171.005 0.2 . 1 . . . . 29 GLY C . 19393 1 177 . 1 1 28 28 GLY CA C 13 44.996 0.2 . 1 . . . . 29 GLY CA . 19393 1 178 . 1 1 28 28 GLY N N 15 109.987 0.2 . 1 . . . . 29 GLY N . 19393 1 179 . 1 1 29 29 ALA C C 13 174.895 0.2 . 1 . . . . 30 ALA C . 19393 1 180 . 1 1 29 29 ALA CA C 13 50.208 0.2 . 1 . . . . 30 ALA CA . 19393 1 181 . 1 1 29 29 ALA CB C 13 20.012 0.2 . 1 . . . . 30 ALA CB . 19393 1 182 . 1 1 29 29 ALA N N 15 130.948 0.2 . 1 . . . . 30 ALA N . 19393 1 183 . 1 1 30 30 ILE C C 13 174.453 0.2 . 1 . . . . 31 ILE C . 19393 1 184 . 1 1 30 30 ILE CA C 13 57.824 0.2 . 1 . . . . 31 ILE CA . 19393 1 185 . 1 1 30 30 ILE CB C 13 38.714 0.2 . 1 . . . . 31 ILE CB . 19393 1 186 . 1 1 30 30 ILE CG1 C 13 27.205 0.2 . 1 . . . . 31 ILE CG1 . 19393 1 187 . 1 1 30 30 ILE CG2 C 13 18.497 0.2 . 1 . . . . 31 ILE CG2 . 19393 1 188 . 1 1 30 30 ILE CD1 C 13 12.278 0.2 . 1 . . . . 31 ILE CD1 . 19393 1 189 . 1 1 30 30 ILE N N 15 123.871 0.2 . 1 . . . . 31 ILE N . 19393 1 190 . 1 1 31 31 ILE C C 13 175.788 0.2 . 1 . . . . 32 ILE C . 19393 1 191 . 1 1 31 31 ILE CA C 13 58.516 0.2 . 1 . . . . 32 ILE CA . 19393 1 192 . 1 1 31 31 ILE CB C 13 41.838 0.2 . 1 . . . . 32 ILE CB . 19393 1 193 . 1 1 31 31 ILE CG1 C 13 27.368 0.2 . 1 . . . . 32 ILE CG1 . 19393 1 194 . 1 1 31 31 ILE CG2 C 13 17.193 0.2 . 1 . . . . 32 ILE CG2 . 19393 1 195 . 1 1 31 31 ILE CD1 C 13 14.086 0.2 . 1 . . . . 32 ILE CD1 . 19393 1 196 . 1 1 31 31 ILE N N 15 125.542 0.2 . 1 . . . . 32 ILE N . 19393 1 197 . 1 1 32 32 GLY C C 13 171.568 0.2 . 1 . . . . 33 GLY C . 19393 1 198 . 1 1 32 32 GLY CA C 13 48.82 0.2 . 1 . . . . 33 GLY CA . 19393 1 199 . 1 1 32 32 GLY N N 15 114.261 0.2 . 1 . . . . 33 GLY N . 19393 1 200 . 1 1 33 33 LEU C C 13 173.836 0.2 . 1 . . . . 34 LEU C . 19393 1 201 . 1 1 33 33 LEU CA C 13 54.108 0.2 . 1 . . . . 34 LEU CA . 19393 1 202 . 1 1 33 33 LEU CB C 13 45.841 0.2 . 1 . . . . 34 LEU CB . 19393 1 203 . 1 1 33 33 LEU CG C 13 28.164 0.2 . 1 . . . . 34 LEU CG . 19393 1 204 . 1 1 33 33 LEU CD1 C 13 24.852 0.2 . 2 . . . . 34 LEU CD1 . 19393 1 205 . 1 1 33 33 LEU CD2 C 13 25.552 0.2 . 2 . . . . 34 LEU CD2 . 19393 1 206 . 1 1 33 33 LEU N N 15 125.382 0.2 . 1 . . . . 34 LEU N . 19393 1 207 . 1 1 34 34 MET C C 13 173.589 0.2 . 1 . . . . 35 MET C . 19393 1 208 . 1 1 34 34 MET CA C 13 53.673 0.2 . 1 . . . . 35 MET CA . 19393 1 209 . 1 1 34 34 MET CB C 13 37.256 0.2 . 1 . . . . 35 MET CB . 19393 1 210 . 1 1 34 34 MET CG C 13 32.234 0.2 . 1 . . . . 35 MET CG . 19393 1 211 . 1 1 34 34 MET CE C 13 18.577 0.2 . 1 . . . . 35 MET CE . 19393 1 212 . 1 1 34 34 MET N N 15 125.732 0.2 . 1 . . . . 35 MET N . 19393 1 213 . 1 1 35 35 VAL C C 13 176.217 0.2 . 1 . . . . 36 VAL C . 19393 1 214 . 1 1 35 35 VAL CA C 13 58.684 0.2 . 1 . . . . 36 VAL CA . 19393 1 215 . 1 1 35 35 VAL CB C 13 36.085 0.2 . 1 . . . . 36 VAL CB . 19393 1 216 . 1 1 35 35 VAL CG1 C 13 21.693 0.2 . 1 . . . . 36 VAL CG1 . 19393 1 217 . 1 1 35 35 VAL CG2 C 13 21.693 0.2 . 1 . . . . 36 VAL CG2 . 19393 1 218 . 1 1 35 35 VAL N N 15 125.32 0.2 . 1 . . . . 36 VAL N . 19393 1 219 . 1 1 36 36 GLY C C 13 173.941 0.2 . 1 . . . . 37 GLY C . 19393 1 220 . 1 1 36 36 GLY CA C 13 48.381 0.2 . 1 . . . . 37 GLY CA . 19393 1 221 . 1 1 36 36 GLY N N 15 117.074 0.2 . 1 . . . . 37 GLY N . 19393 1 222 . 1 1 37 37 GLY C C 13 169.835 0.2 . 1 . . . . 38 GLY C . 19393 1 223 . 1 1 37 37 GLY CA C 13 44.968 0.2 . 1 . . . . 38 GLY CA . 19393 1 224 . 1 1 37 37 GLY N N 15 105.537 0.2 . 1 . . . . 38 GLY N . 19393 1 225 . 1 1 38 38 VAL C C 13 172.907 0.2 . 1 . . . . 39 VAL C . 19393 1 226 . 1 1 38 38 VAL CA C 13 60.602 0.2 . 1 . . . . 39 VAL CA . 19393 1 227 . 1 1 38 38 VAL CB C 13 36.701 0.2 . 1 . . . . 39 VAL CB . 19393 1 228 . 1 1 38 38 VAL CG1 C 13 22.986 0.2 . 2 . . . . 39 VAL CG1 . 19393 1 229 . 1 1 38 38 VAL CG2 C 13 22.265 0.2 . 2 . . . . 39 VAL CG2 . 19393 1 230 . 1 1 38 38 VAL N N 15 118.44 0.2 . 1 . . . . 39 VAL N . 19393 1 231 . 1 1 39 39 VAL C C 13 179.167 0.2 . 1 . . . . 40 VAL C . 19393 1 232 . 1 1 39 39 VAL CA C 13 59.952 0.2 . 1 . . . . 40 VAL CA . 19393 1 233 . 1 1 39 39 VAL CB C 13 33.478 0.2 . 1 . . . . 40 VAL CB . 19393 1 234 . 1 1 39 39 VAL CG1 C 13 20.263 0.2 . 2 . . . . 40 VAL CG1 . 19393 1 235 . 1 1 39 39 VAL CG2 C 13 21.764 0.2 . 2 . . . . 40 VAL CG2 . 19393 1 236 . 1 1 39 39 VAL N N 15 128.052 0.2 . 1 . . . . 40 VAL N . 19393 1 stop_ save_ save_major_polymorph_-_UL_sample _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode major_polymorph_-_UL_sample _Assigned_chem_shift_list.Entry_ID 19393 _Assigned_chem_shift_list.ID 2 _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 '3D HNCACB' . . . 19393 2 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 C C 13 173.612 0.2 . 1 . . . . 1 ASP C . 19393 2 2 . 1 1 1 1 ASP CA C 13 54.207 0.2 . 1 . . . . 1 ASP CA . 19393 2 3 . 1 1 1 1 ASP CB C 13 40.973 0.2 . 1 . . . . 1 ASP CB . 19393 2 4 . 1 1 1 1 ASP CG C 13 179.683 0.2 . 1 . . . . 1 ASP CG . 19393 2 5 . 1 1 1 1 ASP N N 15 37.112 0.2 . 1 . . . . 1 ASP N . 19393 2 6 . 1 1 2 2 ALA C C 13 177.803 0.2 . 1 . . . . 2 ALA C . 19393 2 7 . 1 1 2 2 ALA CA C 13 51.914 0.2 . 1 . . . . 2 ALA CA . 19393 2 8 . 1 1 2 2 ALA CB C 13 15.674 0.2 . 1 . . . . 2 ALA CB . 19393 2 9 . 1 1 2 2 ALA N N 15 117.636 0.2 . 1 . . . . 2 ALA N . 19393 2 10 . 1 1 3 3 GLU C C 13 176.542 0.2 . 1 . . . . 3 GLU C . 19393 2 11 . 1 1 3 3 GLU CA C 13 62.554 0.2 . 1 . . . . 3 GLU CA . 19393 2 12 . 1 1 3 3 GLU CB C 13 29.483 0.2 . 1 . . . . 3 GLU CB . 19393 2 13 . 1 1 3 3 GLU CG C 13 39.212 0.2 . 1 . . . . 3 GLU CG . 19393 2 14 . 1 1 3 3 GLU CD C 13 183.628 0.2 . 1 . . . . 3 GLU CD . 19393 2 15 . 1 1 3 3 GLU N N 15 121.939 0.2 . 1 . . . . 3 GLU N . 19393 2 16 . 1 1 4 4 PHE C C 13 175.903 0.2 . 1 . . . . 4 PHE C . 19393 2 17 . 1 1 4 4 PHE CA C 13 58.141 0.2 . 1 . . . . 4 PHE CA . 19393 2 18 . 1 1 4 4 PHE CB C 13 41.747 0.2 . 1 . . . . 4 PHE CB . 19393 2 19 . 1 1 4 4 PHE CG C 13 137.255 0.2 . 1 . . . . 4 PHE CG . 19393 2 20 . 1 1 4 4 PHE CD1 C 13 132.657 0.2 . 1 . . . . 4 PHE CD1 . 19393 2 21 . 1 1 4 4 PHE CD2 C 13 132.657 0.2 . 1 . . . . 4 PHE CD2 . 19393 2 22 . 1 1 4 4 PHE CE1 C 13 131.756 0.2 . 1 . . . . 4 PHE CE1 . 19393 2 23 . 1 1 4 4 PHE CE2 C 13 131.756 0.2 . 1 . . . . 4 PHE CE2 . 19393 2 24 . 1 1 4 4 PHE CZ C 13 128.716 0.2 . 1 . . . . 4 PHE CZ . 19393 2 25 . 1 1 4 4 PHE N N 15 114.566 0.2 . 1 . . . . 4 PHE N . 19393 2 26 . 1 1 5 5 ARG C C 13 173.343 0.2 . 1 . . . . 5 ARG C . 19393 2 27 . 1 1 5 5 ARG CA C 13 54.687 0.2 . 1 . . . . 5 ARG CA . 19393 2 28 . 1 1 5 5 ARG CB C 13 33.703 0.2 . 1 . . . . 5 ARG CB . 19393 2 29 . 1 1 5 5 ARG CG C 13 27.373 0.2 . 1 . . . . 5 ARG CG . 19393 2 30 . 1 1 5 5 ARG CD C 13 43.8 0.2 . 1 . . . . 5 ARG CD . 19393 2 31 . 1 1 5 5 ARG CZ C 13 159.6 0.2 . 1 . . . . 5 ARG CZ . 19393 2 32 . 1 1 5 5 ARG N N 15 131.278 0.2 . 1 . . . . 5 ARG N . 19393 2 33 . 1 1 5 5 ARG NE N 15 85.08 0.2 . 1 . . . . 5 ARG NE . 19393 2 34 . 1 1 5 5 ARG NH1 N 15 72.865 0.2 . 2 . . . . 5 ARG NH1 . 19393 2 35 . 1 1 5 5 ARG NH2 N 15 70.87 0.2 . 2 . . . . 5 ARG NH2 . 19393 2 36 . 1 1 6 6 HIS C C 13 171.838 0.2 . 1 . . . . 6 HIS C . 19393 2 37 . 1 1 6 6 HIS CA C 13 51.198 0.2 . 1 . . . . 6 HIS CA . 19393 2 38 . 1 1 6 6 HIS CB C 13 32.314 0.2 . 1 . . . . 6 HIS CB . 19393 2 39 . 1 1 6 6 HIS CG C 13 131.487 0.2 . 1 . . . . 6 HIS CG . 19393 2 40 . 1 1 6 6 HIS CD2 C 13 117.244 0.2 . 1 . . . . 6 HIS CD2 . 19393 2 41 . 1 1 6 6 HIS CE1 C 13 137.172 0.2 . 1 . . . . 6 HIS CE1 . 19393 2 42 . 1 1 6 6 HIS N N 15 125.75 0.2 . 1 . . . . 6 HIS N . 19393 2 43 . 1 1 6 6 HIS ND1 N 15 181.845 0.2 . 1 . . . . 6 HIS ND1 . 19393 2 44 . 1 1 6 6 HIS NE2 N 15 174.708 0.2 . 1 . . . . 6 HIS NE2 . 19393 2 45 . 1 1 7 7 ASP C C 13 174.252 0.2 . 1 . . . . 7 ASP C . 19393 2 46 . 1 1 7 7 ASP CA C 13 52.536 0.2 . 1 . . . . 7 ASP CA . 19393 2 47 . 1 1 7 7 ASP CB C 13 42.249 0.2 . 1 . . . . 7 ASP CB . 19393 2 48 . 1 1 7 7 ASP CG C 13 179.943 0.2 . 1 . . . . 7 ASP CG . 19393 2 49 . 1 1 7 7 ASP N N 15 129.993 0.2 . 1 . . . . 7 ASP N . 19393 2 50 . 1 1 8 8 SER C C 13 175.482 0.2 . 1 . . . . 8 SER C . 19393 2 51 . 1 1 8 8 SER CA C 13 55.081 0.2 . 1 . . . . 8 SER CA . 19393 2 52 . 1 1 8 8 SER CB C 13 66.29 0.2 . 1 . . . . 8 SER CB . 19393 2 53 . 1 1 8 8 SER N N 15 116.203 0.2 . 1 . . . . 8 SER N . 19393 2 54 . 1 1 9 9 GLY C C 13 173.823 0.2 . 1 . . . . 9 GLY C . 19393 2 55 . 1 1 9 9 GLY CA C 13 47.209 0.2 . 1 . . . . 9 GLY CA . 19393 2 56 . 1 1 9 9 GLY N N 15 111.963 0.2 . 1 . . . . 9 GLY N . 19393 2 57 . 1 1 10 10 TYR C C 13 172.774 0.2 . 1 . . . . 10 TYR C . 19393 2 58 . 1 1 10 10 TYR CA C 13 57.959 0.2 . 1 . . . . 10 TYR CA . 19393 2 59 . 1 1 10 10 TYR CB C 13 42.099 0.2 . 1 . . . . 10 TYR CB . 19393 2 60 . 1 1 10 10 TYR CD1 C 13 133.234 0.2 . 1 . . . . 10 TYR CD1 . 19393 2 61 . 1 1 10 10 TYR CD2 C 13 133.234 0.2 . 1 . . . . 10 TYR CD2 . 19393 2 62 . 1 1 10 10 TYR CE1 C 13 118.471 0.2 . 1 . . . . 10 TYR CE1 . 19393 2 63 . 1 1 10 10 TYR CE2 C 13 118.471 0.2 . 1 . . . . 10 TYR CE2 . 19393 2 64 . 1 1 10 10 TYR CZ C 13 156.54 0.2 . 1 . . . . 10 TYR CZ . 19393 2 65 . 1 1 10 10 TYR N N 15 124.974 0.2 . 1 . . . . 10 TYR N . 19393 2 66 . 1 1 11 11 GLU CA C 13 54.889 0.2 . 1 . . . . 11 GLU CA . 19393 2 67 . 1 1 11 11 GLU CB C 13 32.307 0.2 . 1 . . . . 11 GLU CB . 19393 2 68 . 1 1 11 11 GLU CG C 13 38.092 0.2 . 1 . . . . 11 GLU CG . 19393 2 69 . 1 1 11 11 GLU CD C 13 183.631 0.2 . 1 . . . . 11 GLU CD . 19393 2 70 . 1 1 12 12 VAL C C 13 175.762 0.2 . 1 . . . . 12 VAL C . 19393 2 71 . 1 1 12 12 VAL CA C 13 60.555 0.2 . 1 . . . . 12 VAL CA . 19393 2 72 . 1 1 12 12 VAL CB C 13 34.899 0.2 . 1 . . . . 12 VAL CB . 19393 2 73 . 1 1 12 12 VAL CG1 C 13 21.528 0.2 . 2 . . . . 12 VAL CG1 . 19393 2 74 . 1 1 12 12 VAL CG2 C 13 21.227 0.2 . 2 . . . . 12 VAL CG2 . 19393 2 75 . 1 1 12 12 VAL N N 15 126.012 0.2 . 1 . . . . 12 VAL N . 19393 2 76 . 1 1 13 13 HIS C C 13 173.609 0.2 . 1 . . . . 13 HIS C . 19393 2 77 . 1 1 13 13 HIS CA C 13 50.444 0.2 . 1 . . . . 13 HIS CA . 19393 2 78 . 1 1 13 13 HIS CB C 13 33.4 0.2 . 1 . . . . 13 HIS CB . 19393 2 79 . 1 1 13 13 HIS CG C 13 133.072 0.2 . 1 . . . . 13 HIS CG . 19393 2 80 . 1 1 13 13 HIS CD2 C 13 113.961 0.2 . 1 . . . . 13 HIS CD2 . 19393 2 81 . 1 1 13 13 HIS CE1 C 13 139.891 0.2 . 1 . . . . 13 HIS CE1 . 19393 2 82 . 1 1 13 13 HIS N N 15 125.928 0.2 . 1 . . . . 13 HIS N . 19393 2 83 . 1 1 13 13 HIS ND1 N 15 191.682 0.2 . 1 . . . . 13 HIS ND1 . 19393 2 84 . 1 1 13 13 HIS NE2 N 15 170.029 0.2 . 1 . . . . 13 HIS NE2 . 19393 2 85 . 1 1 14 14 HIS C C 13 173.537 0.2 . 1 . . . . 14 HIS C . 19393 2 86 . 1 1 14 14 HIS CA C 13 54.918 0.2 . 1 . . . . 14 HIS CA . 19393 2 87 . 1 1 14 14 HIS CB C 13 31.967 0.2 . 1 . . . . 14 HIS CB . 19393 2 88 . 1 1 14 14 HIS CG C 13 135.601 0.2 . 1 . . . . 14 HIS CG . 19393 2 89 . 1 1 14 14 HIS CD2 C 13 118.597 0.2 . 1 . . . . 14 HIS CD2 . 19393 2 90 . 1 1 14 14 HIS CE1 C 13 138.435 0.2 . 1 . . . . 14 HIS CE1 . 19393 2 91 . 1 1 14 14 HIS N N 15 117.994 0.2 . 1 . . . . 14 HIS N . 19393 2 92 . 1 1 14 14 HIS NE2 N 15 171.336 0.2 . 1 . . . . 14 HIS NE2 . 19393 2 93 . 1 1 15 15 GLN C C 13 175.215 0.2 . 1 . . . . 15 GLN C . 19393 2 94 . 1 1 15 15 GLN CA C 13 54.739 0.2 . 1 . . . . 15 GLN CA . 19393 2 95 . 1 1 15 15 GLN CB C 13 33.029 0.2 . 1 . . . . 15 GLN CB . 19393 2 96 . 1 1 15 15 GLN CG C 13 30.551 0.2 . 1 . . . . 15 GLN CG . 19393 2 97 . 1 1 15 15 GLN CD C 13 176.335 0.2 . 1 . . . . 15 GLN CD . 19393 2 98 . 1 1 15 15 GLN N N 15 108.738 0.2 . 1 . . . . 15 GLN N . 19393 2 99 . 1 1 15 15 GLN NE2 N 15 108.666 0.2 . 1 . . . . 15 GLN NE2 . 19393 2 100 . 1 1 16 16 LYS C C 13 174.18 0.2 . 1 . . . . 16 LYS C . 19393 2 101 . 1 1 16 16 LYS CA C 13 55.189 0.2 . 1 . . . . 16 LYS CA . 19393 2 102 . 1 1 16 16 LYS CB C 13 36.672 0.2 . 1 . . . . 16 LYS CB . 19393 2 103 . 1 1 16 16 LYS CG C 13 25.725 0.2 . 1 . . . . 16 LYS CG . 19393 2 104 . 1 1 16 16 LYS CD C 13 30.403 0.2 . 1 . . . . 16 LYS CD . 19393 2 105 . 1 1 16 16 LYS CE C 13 42.113 0.2 . 1 . . . . 16 LYS CE . 19393 2 106 . 1 1 16 16 LYS N N 15 119.78 0.2 . 1 . . . . 16 LYS N . 19393 2 107 . 1 1 16 16 LYS NZ N 15 33.669 0.2 . 1 . . . . 16 LYS NZ . 19393 2 108 . 1 1 17 17 LEU C C 13 175.01 0.2 . 1 . . . . 17 LEU C . 19393 2 109 . 1 1 17 17 LEU CA C 13 54.59 0.2 . 1 . . . . 17 LEU CA . 19393 2 110 . 1 1 17 17 LEU CB C 13 44.697 0.2 . 1 . . . . 17 LEU CB . 19393 2 111 . 1 1 17 17 LEU CG C 13 30.411 0.2 . 1 . . . . 17 LEU CG . 19393 2 112 . 1 1 17 17 LEU CD1 C 13 22.752 0.2 . 2 . . . . 17 LEU CD1 . 19393 2 113 . 1 1 17 17 LEU CD2 C 13 25.046 0.2 . 2 . . . . 17 LEU CD2 . 19393 2 114 . 1 1 17 17 LEU N N 15 127.908 0.2 . 1 . . . . 17 LEU N . 19393 2 115 . 1 1 18 18 VAL C C 13 172.818 0.2 . 1 . . . . 18 VAL C . 19393 2 116 . 1 1 18 18 VAL CA C 13 61.829 0.2 . 1 . . . . 18 VAL CA . 19393 2 117 . 1 1 18 18 VAL CB C 13 33.856 0.2 . 1 . . . . 18 VAL CB . 19393 2 118 . 1 1 18 18 VAL CG1 C 13 22.087 0.2 . 2 . . . . 18 VAL CG1 . 19393 2 119 . 1 1 18 18 VAL CG2 C 13 20.226 0.2 . 2 . . . . 18 VAL CG2 . 19393 2 120 . 1 1 18 18 VAL N N 15 123.473 0.2 . 1 . . . . 18 VAL N . 19393 2 121 . 1 1 19 19 PHE C C 13 174.296 0.2 . 1 . . . . 19 PHE C . 19393 2 122 . 1 1 19 19 PHE CA C 13 55.589 0.2 . 1 . . . . 19 PHE CA . 19393 2 123 . 1 1 19 19 PHE CB C 13 42.482 0.2 . 1 . . . . 19 PHE CB . 19393 2 124 . 1 1 19 19 PHE CG C 13 142.676 0.2 . 1 . . . . 19 PHE CG . 19393 2 125 . 1 1 19 19 PHE CD1 C 13 130.88 0.2 . 3 . . . . 19 PHE CD1 . 19393 2 126 . 1 1 19 19 PHE CD2 C 13 131.842 0.2 . 3 . . . . 19 PHE CD2 . 19393 2 127 . 1 1 19 19 PHE CE1 C 13 131.606 0.2 . 1 . . . . 19 PHE CE1 . 19393 2 128 . 1 1 19 19 PHE CE2 C 13 131.606 0.2 . 1 . . . . 19 PHE CE2 . 19393 2 129 . 1 1 19 19 PHE CZ C 13 128.895 0.2 . 1 . . . . 19 PHE CZ . 19393 2 130 . 1 1 19 19 PHE N N 15 129.219 0.2 . 1 . . . . 19 PHE N . 19393 2 131 . 1 1 20 20 PHE C C 13 170.979 0.2 . 1 . . . . 20 PHE C . 19393 2 132 . 1 1 20 20 PHE CA C 13 58.681 0.2 . 1 . . . . 20 PHE CA . 19393 2 133 . 1 1 20 20 PHE CB C 13 32.908 0.2 . 1 . . . . 20 PHE CB . 19393 2 134 . 1 1 20 20 PHE CG C 13 142.556 0.2 . 1 . . . . 20 PHE CG . 19393 2 135 . 1 1 20 20 PHE CD1 C 13 131.436 0.2 . 3 . . . . 20 PHE CD1 . 19393 2 136 . 1 1 20 20 PHE CD2 C 13 131.494 0.2 . 3 . . . . 20 PHE CD2 . 19393 2 137 . 1 1 20 20 PHE CE1 C 13 134.003 0.2 . 3 . . . . 20 PHE CE1 . 19393 2 138 . 1 1 20 20 PHE CE2 C 13 128.53 0.2 . 3 . . . . 20 PHE CE2 . 19393 2 139 . 1 1 20 20 PHE CZ C 13 129.131 0.2 . 1 . . . . 20 PHE CZ . 19393 2 140 . 1 1 20 20 PHE N N 15 117.351 0.2 . 1 . . . . 20 PHE N . 19393 2 141 . 1 1 21 21 ALA C C 13 177.239 0.2 . 1 . . . . 21 ALA C . 19393 2 142 . 1 1 21 21 ALA CA C 13 49.018 0.2 . 1 . . . . 21 ALA CA . 19393 2 143 . 1 1 21 21 ALA CB C 13 23.136 0.2 . 1 . . . . 21 ALA CB . 19393 2 144 . 1 1 21 21 ALA N N 15 114.846 0.2 . 1 . . . . 21 ALA N . 19393 2 145 . 1 1 22 22 ASP C C 13 175.905 0.2 . 1 . . . . 23 ASP C . 19393 2 146 . 1 1 22 22 ASP CA C 13 55.795 0.2 . 1 . . . . 23 ASP CA . 19393 2 147 . 1 1 22 22 ASP CB C 13 38.714 0.2 . 1 . . . . 23 ASP CB . 19393 2 148 . 1 1 22 22 ASP CG C 13 182.185 0.2 . 1 . . . . 23 ASP CG . 19393 2 149 . 1 1 22 22 ASP N N 15 118.088 0.2 . 1 . . . . 23 ASP N . 19393 2 150 . 1 1 23 23 VAL C C 13 177.17 0.2 . 1 . . . . 24 VAL C . 19393 2 151 . 1 1 23 23 VAL CA C 13 58.434 0.2 . 1 . . . . 24 VAL CA . 19393 2 152 . 1 1 23 23 VAL CB C 13 36.86 0.2 . 1 . . . . 24 VAL CB . 19393 2 153 . 1 1 23 23 VAL CG1 C 13 21.952 0.2 . 2 . . . . 24 VAL CG1 . 19393 2 154 . 1 1 23 23 VAL CG2 C 13 23.087 0.2 . 2 . . . . 24 VAL CG2 . 19393 2 155 . 1 1 23 23 VAL N N 15 118.003 0.2 . 1 . . . . 24 VAL N . 19393 2 156 . 1 1 24 24 GLY C C 13 175.552 0.2 . 1 . . . . 25 GLY C . 19393 2 157 . 1 1 24 24 GLY CA C 13 48.89 0.2 . 1 . . . . 25 GLY CA . 19393 2 158 . 1 1 24 24 GLY N N 15 116.687 0.2 . 1 . . . . 25 GLY N . 19393 2 159 . 1 1 25 25 SER C C 13 171.404 0.2 . 1 . . . . 26 SER C . 19393 2 160 . 1 1 25 25 SER CA C 13 57.844 0.2 . 1 . . . . 26 SER CA . 19393 2 161 . 1 1 25 25 SER CB C 13 66.262 0.2 . 1 . . . . 26 SER CB . 19393 2 162 . 1 1 25 25 SER N N 15 113.992 0.2 . 1 . . . . 26 SER N . 19393 2 163 . 1 1 26 26 ASN C C 13 174.458 0.2 . 1 . . . . 27 ASN C . 19393 2 164 . 1 1 26 26 ASN CA C 13 52.728 0.2 . 1 . . . . 27 ASN CA . 19393 2 165 . 1 1 26 26 ASN CB C 13 40.771 0.2 . 1 . . . . 27 ASN CB . 19393 2 166 . 1 1 26 26 ASN CG C 13 174.421 0.2 . 1 . . . . 27 ASN CG . 19393 2 167 . 1 1 26 26 ASN N N 15 123.927 0.2 . 1 . . . . 27 ASN N . 19393 2 168 . 1 1 27 27 LYS C C 13 174.275 0.2 . 1 . . . . 28 LYS C . 19393 2 169 . 1 1 27 27 LYS CA C 13 54.82 0.2 . 1 . . . . 28 LYS CA . 19393 2 170 . 1 1 27 27 LYS CB C 13 39.452 0.2 . 1 . . . . 28 LYS CB . 19393 2 171 . 1 1 27 27 LYS CG C 13 25.386 0.2 . 1 . . . . 28 LYS CG . 19393 2 172 . 1 1 27 27 LYS CD C 13 30.733 0.2 . 1 . . . . 28 LYS CD . 19393 2 173 . 1 1 27 27 LYS CE C 13 41.812 0.2 . 1 . . . . 28 LYS CE . 19393 2 174 . 1 1 27 27 LYS N N 15 119.79 0.2 . 1 . . . . 28 LYS N . 19393 2 175 . 1 1 27 27 LYS NZ N 15 34.129 0.2 . 1 . . . . 28 LYS NZ . 19393 2 176 . 1 1 28 28 GLY C C 13 171.005 0.2 . 1 . . . . 29 GLY C . 19393 2 177 . 1 1 28 28 GLY CA C 13 44.996 0.2 . 1 . . . . 29 GLY CA . 19393 2 178 . 1 1 28 28 GLY N N 15 109.987 0.2 . 1 . . . . 29 GLY N . 19393 2 179 . 1 1 29 29 ALA C C 13 174.895 0.2 . 1 . . . . 30 ALA C . 19393 2 180 . 1 1 29 29 ALA CA C 13 50.208 0.2 . 1 . . . . 30 ALA CA . 19393 2 181 . 1 1 29 29 ALA CB C 13 20.012 0.2 . 1 . . . . 30 ALA CB . 19393 2 182 . 1 1 29 29 ALA N N 15 130.948 0.2 . 1 . . . . 30 ALA N . 19393 2 183 . 1 1 30 30 ILE C C 13 174.453 0.2 . 1 . . . . 31 ILE C . 19393 2 184 . 1 1 30 30 ILE CA C 13 57.824 0.2 . 1 . . . . 31 ILE CA . 19393 2 185 . 1 1 30 30 ILE CB C 13 38.714 0.2 . 1 . . . . 31 ILE CB . 19393 2 186 . 1 1 30 30 ILE CG1 C 13 27.205 0.2 . 1 . . . . 31 ILE CG1 . 19393 2 187 . 1 1 30 30 ILE CG2 C 13 18.497 0.2 . 1 . . . . 31 ILE CG2 . 19393 2 188 . 1 1 30 30 ILE CD1 C 13 12.278 0.2 . 1 . . . . 31 ILE CD1 . 19393 2 189 . 1 1 30 30 ILE N N 15 123.871 0.2 . 1 . . . . 31 ILE N . 19393 2 190 . 1 1 31 31 ILE C C 13 175.788 0.2 . 1 . . . . 32 ILE C . 19393 2 191 . 1 1 31 31 ILE CA C 13 58.516 0.2 . 1 . . . . 32 ILE CA . 19393 2 192 . 1 1 31 31 ILE CB C 13 41.838 0.2 . 1 . . . . 32 ILE CB . 19393 2 193 . 1 1 31 31 ILE CG1 C 13 27.368 0.2 . 1 . . . . 32 ILE CG1 . 19393 2 194 . 1 1 31 31 ILE CG2 C 13 17.193 0.2 . 1 . . . . 32 ILE CG2 . 19393 2 195 . 1 1 31 31 ILE CD1 C 13 14.086 0.2 . 1 . . . . 32 ILE CD1 . 19393 2 196 . 1 1 31 31 ILE N N 15 125.542 0.2 . 1 . . . . 32 ILE N . 19393 2 197 . 1 1 32 32 GLY C C 13 171.568 0.2 . 1 . . . . 33 GLY C . 19393 2 198 . 1 1 32 32 GLY CA C 13 48.82 0.2 . 1 . . . . 33 GLY CA . 19393 2 199 . 1 1 32 32 GLY N N 15 114.261 0.2 . 1 . . . . 33 GLY N . 19393 2 200 . 1 1 33 33 LEU C C 13 173.836 0.2 . 1 . . . . 34 LEU C . 19393 2 201 . 1 1 33 33 LEU CA C 13 54.108 0.2 . 1 . . . . 34 LEU CA . 19393 2 202 . 1 1 33 33 LEU CB C 13 45.841 0.2 . 1 . . . . 34 LEU CB . 19393 2 203 . 1 1 33 33 LEU CG C 13 28.164 0.2 . 1 . . . . 34 LEU CG . 19393 2 204 . 1 1 33 33 LEU CD1 C 13 24.852 0.2 . 2 . . . . 34 LEU CD1 . 19393 2 205 . 1 1 33 33 LEU CD2 C 13 25.552 0.2 . 2 . . . . 34 LEU CD2 . 19393 2 206 . 1 1 33 33 LEU N N 15 125.382 0.2 . 1 . . . . 34 LEU N . 19393 2 207 . 1 1 34 34 MET C C 13 173.589 0.2 . 1 . . . . 35 MET C . 19393 2 208 . 1 1 34 34 MET CA C 13 53.673 0.2 . 1 . . . . 35 MET CA . 19393 2 209 . 1 1 34 34 MET CB C 13 37.256 0.2 . 1 . . . . 35 MET CB . 19393 2 210 . 1 1 34 34 MET CG C 13 32.234 0.2 . 1 . . . . 35 MET CG . 19393 2 211 . 1 1 34 34 MET CE C 13 18.577 0.2 . 1 . . . . 35 MET CE . 19393 2 212 . 1 1 34 34 MET N N 15 125.732 0.2 . 1 . . . . 35 MET N . 19393 2 213 . 1 1 35 35 VAL C C 13 176.217 0.2 . 1 . . . . 36 VAL C . 19393 2 214 . 1 1 35 35 VAL CA C 13 58.684 0.2 . 1 . . . . 36 VAL CA . 19393 2 215 . 1 1 35 35 VAL CB C 13 36.085 0.2 . 1 . . . . 36 VAL CB . 19393 2 216 . 1 1 35 35 VAL CG1 C 13 21.693 0.2 . 1 . . . . 36 VAL CG1 . 19393 2 217 . 1 1 35 35 VAL CG2 C 13 21.693 0.2 . 1 . . . . 36 VAL CG2 . 19393 2 218 . 1 1 35 35 VAL N N 15 125.32 0.2 . 1 . . . . 36 VAL N . 19393 2 219 . 1 1 36 36 GLY C C 13 173.941 0.2 . 1 . . . . 37 GLY C . 19393 2 220 . 1 1 36 36 GLY CA C 13 48.381 0.2 . 1 . . . . 37 GLY CA . 19393 2 221 . 1 1 36 36 GLY N N 15 117.074 0.2 . 1 . . . . 37 GLY N . 19393 2 222 . 1 1 37 37 GLY C C 13 169.835 0.2 . 1 . . . . 38 GLY C . 19393 2 223 . 1 1 37 37 GLY CA C 13 44.968 0.2 . 1 . . . . 38 GLY CA . 19393 2 224 . 1 1 37 37 GLY N N 15 105.537 0.2 . 1 . . . . 38 GLY N . 19393 2 225 . 1 1 38 38 VAL C C 13 172.907 0.2 . 1 . . . . 39 VAL C . 19393 2 226 . 1 1 38 38 VAL CA C 13 60.602 0.2 . 1 . . . . 39 VAL CA . 19393 2 227 . 1 1 38 38 VAL CB C 13 36.701 0.2 . 1 . . . . 39 VAL CB . 19393 2 228 . 1 1 38 38 VAL CG1 C 13 22.986 0.2 . 2 . . . . 39 VAL CG1 . 19393 2 229 . 1 1 38 38 VAL CG2 C 13 22.265 0.2 . 2 . . . . 39 VAL CG2 . 19393 2 230 . 1 1 38 38 VAL N N 15 118.44 0.2 . 1 . . . . 39 VAL N . 19393 2 231 . 1 1 39 39 VAL C C 13 179.167 0.2 . 1 . . . . 40 VAL C . 19393 2 232 . 1 1 39 39 VAL CA C 13 59.952 0.2 . 1 . . . . 40 VAL CA . 19393 2 233 . 1 1 39 39 VAL CB C 13 33.478 0.2 . 1 . . . . 40 VAL CB . 19393 2 234 . 1 1 39 39 VAL CG1 C 13 20.263 0.2 . 2 . . . . 40 VAL CG1 . 19393 2 235 . 1 1 39 39 VAL CG2 C 13 21.764 0.2 . 2 . . . . 40 VAL CG2 . 19393 2 236 . 1 1 39 39 VAL N N 15 128.052 0.2 . 1 . . . . 40 VAL N . 19393 2 stop_ save_ save_minor_polymorph_-_UL_sample _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode minor_polymorph_-_UL_sample _Assigned_chem_shift_list.Entry_ID 19393 _Assigned_chem_shift_list.ID 3 _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 'only shifts different from major polymorph' _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 '3D HNCACB' . . . 19393 3 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 12 12 VAL CA C 13 55.725 0.2 . 1 . . . . 12 VAL CA . 19393 3 2 . 1 1 12 12 VAL CB C 13 30.753 0.2 . 1 . . . . 12 VAL CB . 19393 3 3 . 1 1 13 13 HIS C C 13 173.387 0.2 . 1 . . . . 13 HIS C . 19393 3 4 . 1 1 13 13 HIS CA C 13 53.631 0.2 . 1 . . . . 13 HIS CA . 19393 3 5 . 1 1 13 13 HIS CB C 13 31.352 0.2 . 1 . . . . 13 HIS CB . 19393 3 6 . 1 1 14 14 HIS C C 13 174.606 0.2 . 1 . . . . 14 HIS C . 19393 3 7 . 1 1 14 14 HIS CA C 13 60.145 0.2 . 1 . . . . 14 HIS CA . 19393 3 8 . 1 1 14 14 HIS CB C 13 24.013 0.2 . 1 . . . . 14 HIS CB . 19393 3 9 . 1 1 14 14 HIS CD2 C 13 118.762 0.2 . 1 . . . . 14 HIS CD2 . 19393 3 10 . 1 1 14 14 HIS CE1 C 13 136.232 0.2 . 1 . . . . 14 HIS CE1 . 19393 3 11 . 1 1 23 23 VAL C C 13 176.107 0.2 . 1 . . . . 24 VAL C . 19393 3 12 . 1 1 23 23 VAL CA C 13 58.089 0.2 . 1 . . . . 24 VAL CA . 19393 3 13 . 1 1 23 23 VAL CB C 13 36.605 0.2 . 1 . . . . 24 VAL CB . 19393 3 14 . 1 1 23 23 VAL CG2 C 13 22.157 0.2 . 1 . . . . 24 VAL CG2 . 19393 3 15 . 1 1 23 23 VAL CG1 C 13 22.157 0.2 . 1 . . . . 24 VAL CG1 . 19393 3 16 . 1 1 24 24 GLY C C 13 174.45 0.2 . 1 . . . . 25 GLY C . 19393 3 17 . 1 1 25 25 SER C C 13 173.395 0.2 . 1 . . . . 26 SER C . 19393 3 18 . 1 1 25 25 SER CA C 13 55.93 0.2 . 1 . . . . 26 SER CA . 19393 3 19 . 1 1 25 25 SER CB C 13 64.476 0.2 . 1 . . . . 26 SER CB . 19393 3 20 . 1 1 26 26 ASN C C 13 173.453 0.2 . 1 . . . . 27 ASN C . 19393 3 21 . 1 1 26 26 ASN CA C 13 55.732 0.2 . 1 . . . . 27 ASN CA . 19393 3 22 . 1 1 26 26 ASN CB C 13 43.374 0.2 . 1 . . . . 27 ASN CB . 19393 3 23 . 1 1 27 27 LYS C C 13 174.857 0.2 . 1 . . . . 28 LYS C . 19393 3 24 . 1 1 27 27 LYS CA C 13 55.89 0.2 . 1 . . . . 28 LYS CA . 19393 3 25 . 1 1 27 27 LYS CB C 13 34.786 0.2 . 1 . . . . 28 LYS CB . 19393 3 26 . 1 1 28 28 GLY C C 13 171.947 0.2 . 1 . . . . 29 GLY C . 19393 3 27 . 1 1 28 28 GLY CA C 13 43.982 0.2 . 1 . . . . 29 GLY CA . 19393 3 28 . 1 1 28 28 GLY N N 15 108.918 0.2 . 1 . . . . 29 GLY N . 19393 3 29 . 1 1 29 29 ALA C C 13 175.872 0.2 . 1 . . . . 30 ALA C . 19393 3 30 . 1 1 29 29 ALA CA C 13 50.529 0.2 . 1 . . . . 30 ALA CA . 19393 3 31 . 1 1 29 29 ALA CB C 13 21.597 0.2 . 1 . . . . 30 ALA CB . 19393 3 32 . 1 1 29 29 ALA N N 15 127.317 0.2 . 1 . . . . 30 ALA N . 19393 3 33 . 1 1 30 30 ILE C C 13 174.302 0.2 . 1 . . . . 31 ILE C . 19393 3 34 . 1 1 30 30 ILE CA C 13 60.705 0.2 . 1 . . . . 31 ILE CA . 19393 3 35 . 1 1 30 30 ILE CB C 13 40.118 0.2 . 1 . . . . 31 ILE CB . 19393 3 36 . 1 1 30 30 ILE CG1 C 13 27.265 0.2 . 1 . . . . 31 ILE CG1 . 19393 3 37 . 1 1 30 30 ILE CG2 C 13 18.083 0.2 . 1 . . . . 31 ILE CG2 . 19393 3 38 . 1 1 30 30 ILE CD1 C 13 14.643 0.2 . 1 . . . . 31 ILE CD1 . 19393 3 39 . 1 1 30 30 ILE N N 15 124.532 0.2 . 1 . . . . 31 ILE N . 19393 3 40 . 1 1 33 33 LEU CA C 13 53.928 0.2 . 1 . . . . 34 LEU CA . 19393 3 41 . 1 1 33 33 LEU CB C 13 47.34 0.2 . 1 . . . . 34 LEU CB . 19393 3 42 . 1 1 33 33 LEU CG C 13 28.032 0.2 . 1 . . . . 34 LEU CG . 19393 3 stop_ save_