data_17774 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Antiparallel beta-sheet structural model for Iowa-mutant beta-amyloid fibrils ; _BMRB_accession_number 17774 _BMRB_flat_file_name bmr17774.str _Entry_type original _Submission_date . _Accession_date . _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qiang Wei . . 2 Yau Wai-Ming . . 3 Luo Yongquan . . 4 Mattson Mark P. . 5 Tycko Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-23 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Antiparallel -sheet architecture in Iowa-mutant -amyloid fibrils.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22403062 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qiang Wei . . 2 Yau Wai-Ming . . 3 Luo Yongquan . . 4 Mattson Mark P. . 5 Tycko Robert . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 109 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4443 _Page_last 4448 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Antiparallel beta-sheet structural model for Iowa-mutant beta-amyloid fibrils' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Abeta $Abeta stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Abeta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2650.167 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; QKLVFFAENVGSNKGAIIGL MVGGVV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 15 GLN 2 16 LYS 3 17 LEU 4 18 VAL 5 19 PHE 6 20 PHE 7 21 ALA 8 22 GLU 9 23 ASN 10 24 VAL 11 25 GLY 12 26 SER 13 27 ASN 14 28 LYS 15 29 GLY 16 30 ALA 17 31 ILE 18 32 ILE 19 33 GLY 20 34 LEU 21 35 MET 22 36 VAL 23 37 GLY 24 38 GLY 25 39 VAL 26 40 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18175 entity 100.00 26 100.00 100.00 5.36e-07 BMRB 25004 D23N_Abeta 100.00 26 100.00 100.00 5.36e-07 PDB 2LNQ "40-residue D23n Beta Amyloid Fibril" 100.00 40 100.00 100.00 2.53e-07 PDB 2MPZ 'Atomic Model Of The Abeta D23n "iowa" Mutant Using Solid-state Nmr, Em And Rosetta Modeling' 100.00 26 100.00 100.00 5.36e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Abeta Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Abeta 'chemical synthesis' . . . . na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type fiber _Details 'amyloid fibril formed by 40-residue iowa mutant Abeta peptides' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abeta 25 uM [U-13C] H2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.28.1 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model InfinityPlus _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_fpRFDR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C fpRFDR' _Sample_label $sample_1 save_ save_2D_13C-13C_RAD_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C RAD' _Sample_label $sample_1 save_ save_2D_13C-13C_CHHC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C CHHC' _Sample_label $sample_1 save_ save_1D_13C_PITHIRDs-CT_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 13C PITHIRDs-CT' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 7.4 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio ALA C 13 'carbonyl carbon' ppm 177.95 external direct . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1D 13C PITHIRDs-CT' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Abeta _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 15 1 GLN C C 171.1 0.5 1 2 15 1 GLN CA C 51.3 0.5 1 3 15 1 GLN CB C 30.8 0.5 1 4 15 1 GLN CG C 32.1 0.5 1 5 15 1 GLN CD C 175.2 0.5 1 6 16 2 LYS C C 170.7 0.5 1 7 16 2 LYS CA C 52.7 0.5 1 8 16 2 LYS CB C 34.4 0.5 1 9 16 2 LYS CG C 22.5 0.5 1 10 16 2 LYS CD C 27.3 0.5 1 11 16 2 LYS CE C 38.8 0.5 1 12 18 4 VAL C C 170.2 0.5 1 13 18 4 VAL CA C 58.2 0.5 1 14 18 4 VAL CB C 32.6 0.5 1 15 18 4 VAL CG1 C 18.8 0.5 2 16 19 5 PHE C C 170.8 0.5 1 17 19 5 PHE CA C 53.1 0.5 1 18 19 5 PHE CB C 41 0.5 1 19 21 7 ALA C C 171.8 0.5 1 20 21 7 ALA CA C 47.8 0.5 1 21 21 7 ALA CB C 20.6 0.5 1 22 22 8 GLU C C 170.7 0.5 1 23 22 8 GLU CA C 52.6 0.5 1 24 22 8 GLU CB C 34.4 0.5 1 25 22 8 GLU CG C 34.4 0.5 1 26 22 8 GLU CD C 179 0.5 1 27 23 9 ASN C C 171 0.5 1 28 23 9 ASN CA C 49.6 0.5 1 29 23 9 ASN CB C 39.6 0.5 1 30 23 9 ASN CG C 171 0.5 1 31 28 14 LYS C C 173.3 0.5 1 32 28 14 LYS CA C 53.5 0.5 1 33 28 14 LYS CB C 29.8 0.5 1 34 28 14 LYS CG C 21.8 0.5 1 35 28 14 LYS CD C 26.1 0.5 1 36 28 14 LYS CE C 39.1 0.5 1 37 30 16 ALA C C 172.6 0.5 1 38 30 16 ALA CA C 48.4 0.5 1 39 30 16 ALA CB C 20.1 0.5 1 40 31 17 ILE C C 171.5 0.5 1 41 31 17 ILE CA C 57.3 0.5 1 42 31 17 ILE CB C 39 0.5 1 43 31 17 ILE CG1 C 24.9 0.5 1 44 31 17 ILE CG2 C 14.6 0.5 1 45 31 17 ILE CD1 C 11.5 0.5 1 46 32 18 ILE C C 171.7 0.5 1 47 32 18 ILE CA C 56.4 0.5 1 48 32 18 ILE CB C 39.2 0.5 1 49 32 18 ILE CG1 C 25.1 0.5 1 50 32 18 ILE CG2 C 14.9 0.5 1 51 32 18 ILE CD1 C 11.4 0.5 1 52 34 20 LEU C C 171.2 0.5 1 53 34 20 LEU CA C 51.1 0.5 1 54 34 20 LEU CB C 43.7 0.5 1 55 34 20 LEU CG C 23.9 0.5 1 56 34 20 LEU CD1 C 22.9 0.5 2 57 35 21 MET C C 171.3 0.5 1 58 35 21 MET CA C 52 0.5 1 59 35 21 MET CB C 33.8 0.5 1 60 35 21 MET CG C 29.4 0.5 1 61 36 22 VAL C C 171.5 0.5 1 62 36 22 VAL CA C 57.5 0.5 1 63 36 22 VAL CB C 32.2 0.5 1 64 36 22 VAL CG1 C 18.3 0.5 2 65 38 24 GLY C C 168 0.5 1 66 38 24 GLY CA C 42.8 0.5 1 67 39 25 VAL C C 172.1 0.5 1 68 39 25 VAL CA C 58.7 0.5 1 69 39 25 VAL CB C 31.2 0.5 1 70 39 25 VAL CG1 C 18.4 0.5 2 71 40 26 VAL C C 177.2 0.5 1 72 40 26 VAL CA C 58.3 0.5 1 73 40 26 VAL CB C 31.7 0.5 1 74 40 26 VAL CG1 C 18.1 0.5 2 stop_ save_