data_26678 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments of Abeta(1-42) in aqueous trifluoroethanol ; _BMRB_accession_number 26678 _BMRB_flat_file_name bmr26678.str _Entry_type original _Submission_date 2015-10-06 _Accession_date 2015-10-06 _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 Willbold Dieter . . 2 Dammers Christina . . 3 Schwarten Melanie . . 4 Lecher Justin . . 5 Stoldt Matthias . . 6 Reiss Kerstin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 41 "13C chemical shifts" 83 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-17 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26679 pEAbeta(3-42) 26680 pEAbeta(3-42) stop_ _Original_release_date 2015-12-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Analysis and Aggregation Propensity of Pyroglutamate Abeta(3-40) in Aqueous Trifluoroethanol ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26600248 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dammers Christina . . 2 Reiss Kerstin . . 3 Gremer Lothar . . 4 Lecher Justin . . 5 Ziehm Tamar . . 6 Stoldt Matthias . . 7 Schwarten Melanie . . 8 Willbold Dieter . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 10 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0143647 _Page_last e0143647 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Amyloid-beta(1-42) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Abeta(1-42) $Abeta(1-42) stop_ _System_molecular_weight 4514.0824 _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Abeta(1-42) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Abeta(1-42) _Molecular_mass 4514.0824 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IA ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 GLU 4 PHE 5 ARG 6 HIS 7 ASP 8 SER 9 GLY 10 TYR 11 GLU 12 VAL 13 HIS 14 HIS 15 GLN 16 LYS 17 LEU 18 VAL 19 PHE 20 PHE 21 ALA 22 GLU 23 ASP 24 VAL 25 GLY 26 SER 27 ASN 28 LYS 29 GLY 30 ALA 31 ILE 32 ILE 33 GLY 34 LEU 35 MET 36 VAL 37 GLY 38 GLY 39 VAL 40 VAL 41 ILE 42 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Abeta(1-42) 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 _Variant _Vector_name $Abeta(1-42) 'recombinant technology' 'E. coli' Escherichia coli human pLysS pRSET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '40 % TFE, pH 2.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abeta(1-42) 0.1 mM '[U-13C; U-15N]' TFE 40 % [U-2H] 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_aqueous_trifluoroethanol _Saveframe_category sample_conditions _Details '40% trifluoroethanol, 50 mM potassium phosphate' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.050 . M pH 2.800 . pH pressure 1.000 . atm temperature 293.150 . K 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 DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCA' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $aqueous_trifluoroethanol _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Abeta(1-42) _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 1 1 ASP C C 171.353 0.02 1 2 1 1 ASP CA C 54.871 0.02 1 3 2 2 ALA H H 8.762 0.001 1 4 2 2 ALA C C 176.499 0.02 1 5 2 2 ALA CA C 53.964 0.01 1 6 2 2 ALA N N 123.772 0.004 1 7 3 3 GLU H H 8.282 0.004 1 8 3 3 GLU C C 175.293 0.02 1 9 3 3 GLU CA C 57.660 0.017 1 10 3 3 GLU N N 118.792 0.029 1 11 4 4 PHE H H 8.012 0.002 1 12 4 4 PHE C C 175.322 0.02 1 13 4 4 PHE CA C 59.181 0.025 1 14 4 4 PHE N N 120.589 0.02 1 15 5 5 ARG H H 8.031 0.003 1 16 5 5 ARG C C 175.635 0.02 1 17 5 5 ARG CA C 57.653 0.001 1 18 5 5 ARG N N 119.226 0.023 1 19 6 6 HIS H H 8.428 0.002 1 20 6 6 HIS C C 173.568 0.02 1 21 6 6 HIS CA C 56.687 0.012 1 22 6 6 HIS N N 118.060 0.025 1 23 7 7 ASP H H 8.449 0.001 1 24 7 7 ASP C C 175.254 0.02 1 25 7 7 ASP CA C 54.587 0.009 1 26 7 7 ASP N N 119.808 0.031 1 27 8 8 SER H H 8.475 0.003 1 28 8 8 SER C C 174.736 0.02 1 29 8 8 SER CA C 60.995 0.002 1 30 8 8 SER N N 116.914 0.02 1 31 9 9 GLY H H 8.498 0.003 1 32 9 9 GLY C C 174.939 0.02 1 33 9 9 GLY CA C 47.452 0.003 1 34 9 9 GLY N N 109.525 0.02 1 35 10 10 TYR H H 8.096 0.003 1 36 10 10 TYR C C 176.889 0.02 1 37 10 10 TYR CA C 61.894 0.016 1 38 10 10 TYR N N 121.618 0.016 1 39 11 11 GLU H H 8.372 0.003 1 40 11 11 GLU C C 177.444 0.02 1 41 11 11 GLU CA C 59.755 0.005 1 42 11 11 GLU N N 119.888 0.057 1 43 12 12 VAL H H 8.221 0.006 1 44 12 12 VAL C C 176.840 0.02 1 45 12 12 VAL CA C 66.502 0.011 1 46 12 12 VAL N N 119.320 0.03 1 47 13 13 HIS H H 8.093 0.002 1 48 13 13 HIS C C 175.086 0.02 1 49 13 13 HIS CA C 59.385 0.0 1 50 13 13 HIS N N 117.068 0.029 1 51 14 14 HIS H H 8.514 0.001 1 52 14 14 HIS C C 174.551 0.02 1 53 14 14 HIS CA C 59.583 0.011 1 54 14 14 HIS N N 116.917 0.038 1 55 15 15 GLN H H 8.338 0.001 1 56 15 15 GLN C C 176.640 0.02 1 57 15 15 GLN CA C 59.303 0.002 1 58 15 15 GLN N N 118.541 0.045 1 59 16 16 LYS H H 8.087 0.002 1 60 16 16 LYS C C 177.123 0.02 1 61 16 16 LYS CA C 60.207 0.005 1 62 16 16 LYS N N 118.598 0.034 1 63 17 17 LEU H H 7.712 0.001 1 64 17 17 LEU C C 177.611 0.02 1 65 17 17 LEU CA C 58.571 0.021 1 66 17 17 LEU N N 119.633 0.006 1 67 18 18 VAL H H 7.835 0.003 1 68 18 18 VAL C C 176.806 0.02 1 69 18 18 VAL CA C 66.981 0.015 1 70 18 18 VAL N N 119.049 0.049 1 71 19 19 PHE H H 8.088 0.003 1 72 19 19 PHE C C 177.097 0.02 1 73 19 19 PHE CA C 60.924 0.014 1 74 19 19 PHE N N 119.144 0.104 1 75 20 20 PHE H H 8.393 0.005 1 76 20 20 PHE C C 176.275 0.02 1 77 20 20 PHE CA C 61.882 0.01 1 78 20 20 PHE N N 119.923 0.042 1 79 21 21 ALA H H 8.645 0.002 1 80 21 21 ALA C C 179.413 0.02 1 81 21 21 ALA CA C 55.794 0.005 1 82 21 21 ALA N N 121.803 0.014 1 83 22 22 GLU H H 8.382 0.001 1 84 22 22 GLU C C 176.845 0.02 1 85 22 22 GLU CA C 58.463 0.018 1 86 22 22 GLU N N 115.685 0.01 1 87 23 23 ASP H H 8.247 0.001 1 88 23 23 ASP C C 175.915 0.02 1 89 23 23 ASP CA C 55.753 0.005 1 90 23 23 ASP N N 118.787 0.023 1 91 24 24 VAL H H 8.140 0.002 1 92 24 24 VAL C C 176.922 0.02 1 93 24 24 VAL CA C 65.730 0.009 1 94 24 24 VAL N N 119.269 0.012 1 95 25 25 GLY H H 8.192 0.003 1 96 25 25 GLY C C 174.281 0.02 1 97 25 25 GLY CA C 47.034 0.012 1 98 25 25 GLY N N 107.356 0.012 1 99 26 26 SER H H 7.937 0.002 1 100 26 26 SER C C 173.953 0.02 1 101 26 26 SER CA C 60.110 0.003 1 102 26 26 SER N N 114.616 0.007 1 103 27 27 ASN H H 8.105 0.002 1 104 27 27 ASN C C 174.750 0.02 1 105 27 27 ASN CA C 54.588 0.003 1 106 27 27 ASN N N 120.023 0.014 1 107 28 28 LYS H H 8.274 0.002 1 108 28 28 LYS C C 176.578 0.02 1 109 28 28 LYS CA C 59.443 0.0 1 110 28 28 LYS N N 120.922 0.012 1 111 29 29 GLY H H 8.370 0.001 1 112 29 29 GLY C C 174.531 0.02 1 113 29 29 GLY CA C 47.269 0.004 1 114 29 29 GLY N N 105.719 0.022 1 115 30 30 ALA H H 7.823 0.001 1 116 30 30 ALA C C 178.141 0.02 1 117 30 30 ALA CA C 55.048 0.003 1 118 30 30 ALA N N 123.127 0.019 1 119 31 31 ILE H H 7.723 0.003 1 120 31 31 ILE C C 176.530 0.02 1 121 31 31 ILE CA C 64.387 0.034 1 122 31 31 ILE N N 117.234 0.013 1 123 32 32 ILE H H 7.969 0.003 1 124 32 32 ILE C C 177.088 0.02 1 125 32 32 ILE CA C 65.009 0.05 1 126 32 32 ILE N N 120.421 0.013 1 127 33 33 GLY H H 8.031 0.002 1 128 33 33 GLY C C 175.150 0.02 1 129 33 33 GLY CA C 47.704 0.009 1 130 33 33 GLY N N 106.203 0.025 1 131 34 34 LEU H H 7.908 0.001 1 132 34 34 LEU C C 178.077 0.02 1 133 34 34 LEU CA C 58.036 0.002 1 134 34 34 LEU N N 121.295 0.022 1 135 35 35 MET H H 8.222 0.006 1 136 35 35 MET C C 177.788 0.02 1 137 35 35 MET CA C 58.767 0.003 1 138 35 35 MET N N 118.951 0.055 1 139 36 36 VAL H H 8.512 0.002 1 140 36 36 VAL C C 176.797 0.02 1 141 36 36 VAL CA C 65.058 0.006 1 142 36 36 VAL N N 117.869 0.014 1 143 37 37 GLY H H 8.090 0.001 1 144 37 37 GLY C C 173.980 0.02 1 145 37 37 GLY CA C 46.624 0.0 1 146 37 37 GLY N N 107.681 0.012 1 147 38 38 GLY H H 7.998 0.002 1 148 38 38 GLY C C 173.134 0.02 1 149 38 38 GLY CA C 46.480 0.017 1 150 38 38 GLY N N 107.342 0.141 1 151 39 39 VAL H H 7.836 0.001 1 152 39 39 VAL C C 174.861 0.02 1 153 39 39 VAL CA C 63.719 0.0 1 154 39 39 VAL N N 118.825 0.015 1 155 40 40 VAL H H 7.853 0.002 1 156 40 40 VAL C C 174.668 0.02 1 157 40 40 VAL CA C 63.341 0.004 1 158 40 40 VAL N N 121.605 0.207 1 159 41 41 ILE H H 7.940 0.004 1 160 41 41 ILE C C 174.278 0.02 1 161 41 41 ILE CA C 61.615 0.006 1 162 41 41 ILE N N 122.957 0.026 1 163 42 42 ALA H H 7.948 0.003 1 164 42 42 ALA CA C 52.418 0.02 1 165 42 42 ALA N N 127.291 0.038 1 stop_ save_