data_27212 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 13C and 15N Chemical Shift Assignments for fibrillar Amyloid Beta (1-42) ; _BMRB_accession_number 27212 _BMRB_flat_file_name bmr27212.str _Entry_type original _Submission_date 2017-08-09 _Accession_date 2017-08-09 _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 Gremer Lothar . . 2 Schoelzel Daniel . . 3 Schenk Carla . . 4 Reinartz Elke . . 5 Labahn Joerg . . 6 Ravelli Raimond . . 7 Tusche Markus . . 8 Lopez-Iglesias Carmen . . 9 Hoyer Wolfgang . . 10 Heise Henrike . . 11 Willbold Dieter . . 12 Schroeder Gunnar F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 183 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-02 update BMRB 'update entry citation' 2017-09-05 original author 'original release' stop_ _Original_release_date 2017-08-09 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Fibril structure of amyloid-beta(1-42) by cryo-electron microscopy. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28882996 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gremer Lothar . . 2 Scholzel Daniel . . 3 Schenk Carla . . 4 Reinartz Elke . . 5 Labahn Jorg . . 6 Ravelli Raimond . . 7 Tusche Markus . . 8 Lopez-Iglesias Carmen . . 9 Hoyer Wolfgang . . 10 Heise Henrike . . 11 Willbold Dieter . . 12 Schroder Gunnar F. . stop_ _Journal_abbreviation Science _Journal_name_full 'Science (New York, N.Y.)' _Journal_volume 358 _Journal_issue 6359 _Journal_ISSN 1095-9203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 116 _Page_last 119 _Year 2017 _Details . loop_ _Keyword "Alzheimer's disease" Cryo-EM 'amyloid fibrils' 'solid-state NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'fibrils Abeta(1-42)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Abeta(1-42) $Abeta(1-42) stop_ _System_molecular_weight . _System_physical_state amyloid _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _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 4457.04 _Mol_thiol_state 'not available' _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 _Variant $Abeta(1-42) Human 9606 Eukaryota Metazoa Homo sapiens WT 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(1-42) 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'gel solid' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abeta(1-42) 10 mg '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.4.2. loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Oxford _Model AS600 _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model '600/54 Premium Shielded' _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Oxford _Model '2.2K 800/63' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_PDSD_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C PDSD' _Sample_label $sample_1 save_ save_2D_13C-13C_PDSD_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C PDSD' _Sample_label $sample_1 save_ save_1D_HN_CP_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1D HN CP' _Sample_label $sample_1 save_ save_2D_SPC5_2_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D SPC5_2' _Sample_label $sample_1 save_ save_2D_NCACX_DARR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACX DARR' _Sample_label $sample_1 save_ save_2D_NCACB_DREAM_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACB DREAM' _Sample_label $sample_1 save_ save_2D_NCOCX_DARR_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCOCX DARR' _Sample_label $sample_1 save_ save_2D_NCOCX_DARR_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCOCX DARR' _Sample_label $sample_1 save_ save_3D_NCOCX_DARR_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX DARR' _Sample_label $sample_1 save_ save_2D_NcoCACB_BSH_CP_DREAM_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NcoCACB BSH CP DREAM' _Sample_label $sample_1 save_ save_3D_NcoCACB_BSH_CP_DREAM_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NcoCACB BSH CP DREAM' _Sample_label $sample_1 save_ save_2D_13C-13C_PAR_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C PAR' _Sample_label $sample_1 save_ save_2D_13C-13C_PDSD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C PDSD' _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 pH 2 . pH pressure 1 . atm temperature 278 5 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 carbon' ppm 0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 0.251449530 'NH3 (liquid)' N 15 nitrogen ppm 0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 0.101329120 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 '2D 13C-13C PDSD' '1D HN CP' '2D SPC5_2' '2D NCACX DARR' '2D NCACB DREAM' '2D NCOCX DARR' '3D NCOCX DARR' '2D NcoCACB BSH CP DREAM' '3D NcoCACB BSH CP DREAM' '2D 13C-13C PAR' 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(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 171.846 0.5 . 2 1 1 ASP CA C 54.913 0.5 . 3 1 1 ASP CB C 41.913 0.5 . 4 1 1 ASP CG C 180.116 0.5 . 5 2 2 ALA C C 175.559 0.5 . 6 2 2 ALA CA C 50.992 0.5 . 7 2 2 ALA CB C 24.455 0.5 . 8 2 2 ALA N N 121.869 1.1 . 9 3 3 GLU C C 173.560 0.5 . 10 3 3 GLU CA C 54.357 0.5 . 11 3 3 GLU CB C 31.964 0.5 . 12 3 3 GLU CG C 33.674 0.5 . 13 3 3 GLU N N 116.085 1.1 . 14 4 4 PHE C C 172.482 0.5 . 15 4 4 PHE CA C 56.596 0.5 . 16 4 4 PHE CB C 42.297 0.5 . 17 4 4 PHE CG C 137.911 0.5 . 18 4 4 PHE CD1 C 131.546 0.5 . 19 4 4 PHE N N 121.456 1.1 . 20 5 5 ARG C C 173.529 0.5 . 21 5 5 ARG CA C 54.619 0.5 . 22 5 5 ARG CB C 33.860 0.5 . 23 5 5 ARG CG C 27.527 0.5 . 24 5 5 ARG CD C 43.856 0.5 . 25 5 5 ARG CZ C 159.294 0.5 . 26 5 5 ARG N N 121.139 1.1 . 27 5 5 ARG NE N 84.521 1.1 . 28 5 5 ARG NH1 N 72.641 1.1 . 29 5 5 ARG NH2 N 70.606 1.1 . 30 6 6 HIS C C 173.761 0.5 . 31 6 6 HIS CA C 51.431 0.5 . 32 6 6 HIS CB C 33.387 0.5 . 33 6 6 HIS CG C 132.655 0.5 . 34 6 6 HIS N N 127.046 1.1 . 35 7 7 ASP C C 173.180 0.5 . 36 7 7 ASP CA C 51.970 0.5 . 37 7 7 ASP CB C 41.248 0.5 . 38 7 7 ASP CG C 179.372 0.5 . 39 7 7 ASP N N 121.456 1.1 . 40 8 8 SER C C 174.968 0.5 . 41 8 8 SER CA C 55.231 0.5 . 42 8 8 SER CB C 66.306 0.5 . 43 8 8 SER N N 116.940 1.1 . 44 9 9 GLY C C 173.768 0.5 . 45 9 9 GLY CA C 47.298 0.5 . 46 9 9 GLY N N 111.873 1.1 . 47 10 10 TYR C C 173.599 0.5 . 48 10 10 TYR CA C 56.772 0.5 . 49 10 10 TYR CB C 41.625 0.5 . 50 10 10 TYR CD1 C 132.928 0.5 . 51 10 10 TYR CE1 C 118.375 0.5 . 52 10 10 TYR CZ C 157.027 0.5 . 53 10 10 TYR N N 124.926 1.1 . 54 11 11 GLU C C 173.733 0.5 . 55 11 11 GLU CA C 54.527 0.5 . 56 11 11 GLU CB C 33.361 0.5 . 57 11 11 GLU CG C 35.036 0.5 . 58 11 11 GLU CD C 182.501 0.5 . 59 11 11 GLU N N 125.547 1.1 . 60 12 12 VAL C C 173.975 0.5 . 61 12 12 VAL CA C 60.318 0.5 . 62 12 12 VAL CB C 34.823 0.5 . 63 12 12 VAL CG1 C 21.200 0.5 . 64 12 12 VAL CG2 C 20.502 0.5 . 65 12 12 VAL N N 124.487 1.1 . 66 13 13 HIS C C 172.828 0.5 . 67 13 13 HIS CA C 51.389 0.5 . 68 13 13 HIS CB C 31.919 0.5 . 69 13 13 HIS CG C 131.636 0.5 . 70 13 13 HIS CD2 C 117.256 0.5 . 71 13 13 HIS CE1 C 137.656 0.5 . 72 13 13 HIS N N 126.559 1.1 . 73 14 14 HIS C C 174.074 0.5 . 74 14 14 HIS CA C 51.107 0.5 . 75 14 14 HIS CB C 32.703 0.5 . 76 14 14 HIS CG C 132.639 0.5 . 77 14 14 HIS CD2 C 115.126 0.5 . 78 14 14 HIS N N 127.344 1.1 . 79 14 14 HIS NE2 N 176.111 1.1 . 80 15 15 GLN C C 174.268 0.5 . 81 15 15 GLN CA C 53.087 0.5 . 82 15 15 GLN CB C 31.885 0.5 . 83 15 15 GLN CG C 33.090 0.5 . 84 15 15 GLN CD C 179.240 0.5 . 85 15 15 GLN N N 121.659 1.1 . 86 16 16 LYS C C 173.227 0.5 . 87 16 16 LYS CA C 54.450 0.5 . 88 16 16 LYS CB C 39.177 0.5 . 89 16 16 LYS CG C 25.947 0.5 . 90 16 16 LYS CD C 31.346 0.5 . 91 16 16 LYS CE C 42.307 0.5 . 92 16 16 LYS N N 123.766 1.1 . 93 16 16 LYS NZ N 33.714 1.1 . 94 17 17 LEU C C 175.062 0.5 . 95 17 17 LEU CA C 54.921 0.5 . 96 17 17 LEU CB C 44.974 0.5 . 97 17 17 LEU CG C 31.347 0.5 . 98 17 17 LEU CD1 C 27.209 0.5 . 99 17 17 LEU CD2 C 24.381 0.5 . 100 17 17 LEU N N 128.642 1.1 . 101 18 18 VAL C C 176.408 0.5 . 102 18 18 VAL CA C 60.629 0.5 . 103 18 18 VAL CB C 35.417 0.5 . 104 18 18 VAL CG1 C 20.915 0.5 . 105 18 18 VAL CG2 C 22.202 0.5 . 106 18 18 VAL N N 121.527 1.1 . 107 19 19 PHE C C 172.623 0.5 . 108 19 19 PHE CA C 56.636 0.5 . 109 19 19 PHE CB C 44.226 0.5 . 110 19 19 PHE CG C 137.587 0.5 . 111 19 19 PHE CD2 C 131.538 0.5 . 112 19 19 PHE N N 122.331 1.1 . 113 20 20 PHE C C 172.544 0.5 . 114 20 20 PHE CA C 56.646 0.5 . 115 20 20 PHE CB C 42.512 0.5 . 116 20 20 PHE CG C 138.121 0.5 . 117 20 20 PHE CD2 C 131.291 0.5 . 118 20 20 PHE N N 130.191 1.1 . 119 21 21 ALA C C 175.059 0.5 . 120 21 21 ALA CA C 49.287 0.5 . 121 21 21 ALA CB C 22.742 0.5 . 122 21 21 ALA N N 122.616 1.1 . 123 22 22 GLU C C 173.384 0.5 . 124 22 22 GLU CA C 54.544 0.5 . 125 22 22 GLU CB C 33.166 0.5 . 126 22 22 GLU CG C 38.157 0.5 . 127 22 22 GLU CD C 182.659 0.5 . 128 22 22 GLU N N 121.287 1.1 . 129 23 23 ASP C C 174.110 0.5 . 130 23 23 ASP CA C 53.810 0.5 . 131 23 23 ASP CB C 35.092 0.5 . 132 23 23 ASP CG C 177.020 0.5 . 133 23 23 ASP N N 126.662 1.1 . 134 24 24 VAL C C 175.819 0.5 . 135 24 24 VAL CA C 58.147 0.5 . 136 24 24 VAL CB C 36.652 0.5 . 137 24 24 VAL CG1 C 23.113 0.5 . 138 24 24 VAL CG2 C 21.138 0.5 . 139 24 24 VAL N N 118.851 1.1 . 140 25 25 GLY C C 174.524 0.5 . 141 25 25 GLY CA C 48.965 0.5 . 142 25 25 GLY N N 116.258 1.1 . 143 26 26 SER C C 172.396 0.5 . 144 26 26 SER CA C 56.505 0.5 . 145 26 26 SER CB C 65.801 0.5 . 146 26 26 SER N N 113.165 1.1 . 147 27 27 ASN C C 175.560 0.5 . 148 27 27 ASN CA C 52.533 0.5 . 149 27 27 ASN CB C 41.318 0.5 . 150 27 27 ASN CG C 178.136 0.5 . 151 27 27 ASN N N 119.758 1.1 . 152 27 27 ASN ND2 N 109.545 1.1 . 153 28 28 LYS C C 175.369 0.5 . 154 28 28 LYS CA C 54.854 0.5 . 155 28 28 LYS CB C 36.370 0.5 . 156 28 28 LYS CG C 25.994 0.5 . 157 28 28 LYS CD C 30.167 0.5 . 158 28 28 LYS CE C 42.159 0.5 . 159 28 28 LYS N N 128.556 1.1 . 160 28 28 LYS NZ N 33.734 1.1 . 161 29 29 GLY C C 170.451 0.5 . 162 29 29 GLY CA C 44.732 0.5 . 163 29 29 GLY N N 111.472 1.1 . 164 30 30 ALA C C 173.789 0.5 . 165 30 30 ALA CA C 49.751 0.5 . 166 30 30 ALA CB C 23.654 0.5 . 167 30 30 ALA N N 120.742 1.1 . 168 31 31 ILE C C 174.565 0.5 . 169 31 31 ILE CA C 60.042 0.5 . 170 31 31 ILE CB C 40.860 0.5 . 171 31 31 ILE CG1 C 27.256 0.5 . 172 31 31 ILE CG2 C 17.564 0.5 . 173 31 31 ILE CD1 C 14.697 0.5 . 174 31 31 ILE N N 121.506 1.1 . 175 32 32 ILE C C 175.984 0.5 . 176 32 32 ILE CA C 57.463 0.5 . 177 32 32 ILE CB C 42.667 0.5 . 178 32 32 ILE CG1 C 27.005 0.5 . 179 32 32 ILE CG2 C 18.154 0.5 . 180 32 32 ILE CD1 C 15.138 0.5 . 181 32 32 ILE N N 124.960 1.1 . 182 33 33 GLY CA C 44.632 0.5 . 183 33 33 GLY N N 113.715 1.1 . 184 34 34 LEU C C 173.529 0.5 . 185 34 34 LEU CA C 54.449 0.5 . 186 34 34 LEU CB C 45.481 0.5 . 187 34 34 LEU CG C 27.996 0.5 . 188 34 34 LEU CD1 C 24.184 0.5 . 189 34 34 LEU CD2 C 25.400 0.5 . 190 34 34 LEU N N 125.887 1.1 . 191 35 35 MET C C 173.472 0.5 . 192 35 35 MET CA C 54.310 0.5 . 193 35 35 MET CB C 37.352 0.5 . 194 35 35 MET CG C 32.296 0.5 . 195 35 35 MET CE C 17.285 0.5 . 196 35 35 MET N N 126.486 1.1 . 197 36 36 VAL C C 175.494 0.5 . 198 36 36 VAL CA C 60.207 0.5 . 199 36 36 VAL CB C 35.231 0.5 . 200 36 36 VAL CG1 C 19.936 0.5 . 201 36 36 VAL CG2 C 21.138 0.5 . 202 36 36 VAL N N 126.564 1.1 . 203 37 37 GLY C C 173.110 0.5 . 204 37 37 GLY CA C 49.077 0.5 . 205 37 37 GLY N N 114.600 1.1 . 206 38 38 GLY C C 173.213 0.5 . 207 38 38 GLY CA C 48.704 0.5 . 208 38 38 GLY N N 115.730 1.1 . 209 39 39 VAL C C 173.379 0.5 . 210 39 39 VAL CA C 60.390 0.5 . 211 39 39 VAL CB C 33.942 0.5 . 212 39 39 VAL CG1 C 21.054 0.5 . 213 39 39 VAL CG2 C 21.563 0.5 . 214 39 39 VAL N N 125.321 1.1 . 215 40 40 VAL C C 174.025 0.5 . 216 40 40 VAL CA C 60.359 0.5 . 217 40 40 VAL CB C 35.175 0.5 . 218 40 40 VAL CG1 C 20.331 0.5 . 219 40 40 VAL CG2 C 21.736 0.5 . 220 40 40 VAL N N 126.861 1.1 . 221 41 41 ILE C C 175.666 0.5 . 222 41 41 ILE CA C 59.022 0.5 . 223 41 41 ILE CB C 41.779 0.5 . 224 41 41 ILE CG1 C 27.364 0.5 . 225 41 41 ILE CG2 C 17.269 0.5 . 226 41 41 ILE CD1 C 13.381 0.5 . 227 41 41 ILE N N 126.307 1.1 . 228 42 42 ALA C C 179.394 0.5 . 229 42 42 ALA CA C 49.234 0.5 . 230 42 42 ALA CB C 21.197 0.5 . 231 42 42 ALA N N 126.838 1.1 . stop_ save_