data_26692 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid State NMR sequential assignment of Amyloid b(1-42) fibrils ; _BMRB_accession_number 26692 _BMRB_flat_file_name bmr26692.str _Entry_type original _Submission_date 2015-10-23 _Accession_date 2015-10-23 _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 Ravotti Francesco . . 2 Waelti Marielle A. . 3 Guentert Peter . . 4 Meier Beat H. . 5 Riek Roland . . 6 Boeckmann Anja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 169 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-12 update BMRB 'update entry citation' 2016-05-24 original author 'original release' stop_ _Original_release_date 2016-05-24 save_ ############################# # Citation for this entry # ############################# save_Assignment_Abeta42 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid-State NMR sequential assignment of Amyloid-b (1-42) fibrils ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27165577 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ravotti Francesco . . 2 Waelti Marielle A. . 3 Guentert Peter . . 4 Meier Beat H. . 5 Riek Roland . . 6 Boeckmann Anja . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 269 _Page_last 276 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Amyloid Beta fibril' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Amyloid Beta fibril' $Amyloid_Beta 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_Amyloid_Beta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Amyloid_Beta _Molecular_mass . _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 $Amyloid_Beta 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 $Amyloid_Beta 'recombinant technology' . Escherichia coli . BL21(DE3) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Amyloid_Beta 20 mg [U-13C] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_NCACX_1 _Saveframe_category NMR_applied_experiment _Experiment_name NCACX _Sample_label $sample_1 save_ save_NCOCX_2 _Saveframe_category NMR_applied_experiment _Experiment_name NCOCX _Sample_label $sample_1 save_ save_CANCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $sample_1 save_ save_NCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name NCACB _Sample_label $sample_1 save_ save_CCC_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCC _Sample_label $sample_1 save_ save_NCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name NCA _Sample_label $sample_1 save_ save_NCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name NCO _Sample_label $sample_1 save_ save_DARR_8 _Saveframe_category NMR_applied_experiment _Experiment_name DARR _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 7.4 . pH pressure 1 . atm temperature 273 . 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 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NCACX NCOCX CANCO NCACB CCC NCA NCO DARR 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 'Amyloid Beta fibril' _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 171.969 0 . 2 1 1 ASP CA C 54.149 0 . 3 1 1 ASP CB C 41.536 0 . 4 1 1 ASP CG C 178.933 0 . 5 1 1 ASP N N 34.762 0 . 6 2 2 ALA C C 175.046 0 . 7 2 2 ALA CA C 50.581 0 . 8 2 2 ALA CB C 23.852 0 . 9 2 2 ALA N N 117.008 0 . 10 3 3 GLU C C 173.486 0 . 11 3 3 GLU CA C 54.606 0 . 12 3 3 GLU CB C 33.393 0 . 13 3 3 GLU CG C 35.858 0 . 14 3 3 GLU CD C 182.943 0 . 15 3 3 GLU N N 117.322 0 . 16 4 4 PHE C C 175.326 0 . 17 4 4 PHE CA C 56.893 0 . 18 4 4 PHE CB C 41.651 0 . 19 4 4 PHE CG C 139.528 0 . 20 4 4 PHE CD2 C 132.799 0 . 21 4 4 PHE CE1 C 130.730 0 . 22 4 4 PHE CZ C 127.582 0 . 23 4 4 PHE N N 120.325 0 . 24 5 5 ARG C C 174.579 0 . 25 5 5 ARG CA C 55.258 0 . 26 5 5 ARG CB C 33.138 0 . 27 5 5 ARG CG C 27.407 0 . 28 5 5 ARG CD C 44.047 0 . 29 5 5 ARG CZ C 159.733 0 . 30 5 5 ARG N N 122.818 0 . 31 5 5 ARG NE N 82.640 0 . 32 5 5 ARG NH1 N 68.266 0 . 33 5 5 ARG NH2 N 69.761 0 . 34 6 6 HIS C C 174.570 0 . 35 6 6 HIS CA C 50.969 0 . 36 6 6 HIS CB C 30.406 0 . 37 6 6 HIS CG C 134.363 0 . 38 6 6 HIS CD2 C 116.746 0 . 39 6 6 HIS N N 127.002 0 . 40 7 7 ASP C C 177.234 0 . 41 7 7 ASP CA C 58.871 0 . 42 7 7 ASP CB C 39.091 0 . 43 7 7 ASP CG C 179.954 0 . 44 7 7 ASP N N 125.762 0 . 45 8 8 SER C C 173.378 0 . 46 8 8 SER CA C 56.650 0 . 47 8 8 SER CB C 64.437 0 . 48 8 8 SER N N 109.025 0 . 49 9 9 GLY C C 173.451 0 . 50 9 9 GLY CA C 43.282 0 . 51 9 9 GLY N N 112.343 0 . 52 10 10 TYR C C 174.650 0 . 53 10 10 TYR CA C 57.141 0 . 54 10 10 TYR CB C 35.719 0 . 55 10 10 TYR CG C 129.135 0 . 56 10 10 TYR CD1 C 133.207 0 . 57 10 10 TYR CE2 C 117.430 0 . 58 10 10 TYR CZ C 157.786 0 . 59 10 10 TYR N N 120.839 0 . 60 15 15 GLN C C 173.852 0 . 61 15 15 GLN CA C 54.140 0 . 62 15 15 GLN CB C 31.482 0 . 63 15 15 GLN CG C 34.142 0 . 64 15 15 GLN CD C 177.678 0 . 65 15 15 GLN N N 125.029 0 . 66 15 15 GLN NE2 N 107.528 0 . 67 16 16 LYS C C 172.244 0 . 68 16 16 LYS CA C 54.794 0 . 69 16 16 LYS CB C 37.646 0 . 70 16 16 LYS N N 123.921 0 . 71 17 17 LEU C C 174.910 0 . 72 17 17 LEU CA C 54.698 0 . 73 17 17 LEU CB C 45.183 0 . 74 17 17 LEU CG C 29.148 0 . 75 17 17 LEU CD1 C 25.947 0 . 76 17 17 LEU CD2 C 22.853 0 . 77 17 17 LEU N N 129.807 0 . 78 18 18 VAL C C 174.183 0 . 79 18 18 VAL CA C 59.592 0 . 80 18 18 VAL CB C 35.700 0 . 81 18 18 VAL CG1 C 20.859 0 . 82 18 18 VAL CG2 C 20.859 0 . 83 18 18 VAL N N 123.666 0 . 84 19 19 PHE C C 174.739 0 . 85 19 19 PHE CA C 60.169 0 . 86 19 19 PHE CB C 40.636 0 . 87 19 19 PHE CG C 139.799 0 . 88 19 19 PHE CD2 C 131.006 0 . 89 19 19 PHE CE1 C 130.018 0 . 90 19 19 PHE CZ C 128.392 0 . 91 19 19 PHE N N 128.544 0 . 92 20 20 PHE C C 174.597 0 . 93 20 20 PHE CA C 56.779 0 . 94 20 20 PHE CB C 40.337 0 . 95 20 20 PHE CG C 139.912 0 . 96 20 20 PHE CD2 C 134.052 0 . 97 20 20 PHE CE1 C 130.726 0 . 98 20 20 PHE CZ C 127.404 0 . 99 20 20 PHE N N 115.409 0 . 100 21 21 ALA C C 177.167 0 . 101 21 21 ALA CA C 52.743 0 . 102 21 21 ALA CB C 20.606 0 . 103 21 21 ALA N N 121.578 0 . 104 22 22 GLU C C 175.415 0 . 105 22 22 GLU CA C 54.391 0 . 106 22 22 GLU CB C 32.407 0 . 107 22 22 GLU CG C 35.453 0 . 108 22 22 GLU CD C 180.783 0 . 109 22 22 GLU N N 116.307 0 . 110 23 23 ASP C C 175.680 0 . 111 23 23 ASP CA C 55.859 0 . 112 23 23 ASP CB C 41.328 0 . 113 23 23 ASP CG C 180.205 0 . 114 23 23 ASP N N 120.035 0 . 115 24 24 VAL C C 177.172 0 . 116 24 24 VAL CA C 59.290 0 . 117 24 24 VAL CB C 35.787 0 . 118 24 24 VAL CG1 C 23.027 0 . 119 24 24 VAL CG2 C 20.851 0 . 120 24 24 VAL N N 116.282 0 . 121 25 25 GLY C C 174.119 0 . 122 25 25 GLY CA C 48.162 0 . 123 25 25 GLY N N 115.640 0 . 124 26 26 SER C C 172.849 0 . 125 26 26 SER CA C 56.281 0 . 126 26 26 SER CB C 65.738 0 . 127 26 26 SER N N 111.859 0 . 128 27 27 ASN C C 174.036 0 . 129 27 27 ASN CA C 53.137 0 . 130 27 27 ASN CB C 42.993 0 . 131 27 27 ASN CG C 175.419 0 . 132 27 27 ASN N N 116.965 0 . 133 27 27 ASN ND2 N 109.837 0 . 134 28 28 LYS C C 175.457 0 . 135 28 28 LYS CA C 54.993 0 . 136 28 28 LYS CB C 35.332 0 . 137 28 28 LYS CG C 26.676 0 . 138 28 28 LYS CD C 30.621 0 . 139 28 28 LYS CE C 42.320 0 . 140 28 28 LYS N N 129.197 0 . 141 28 28 LYS NZ N 32.153 0 . 142 29 29 GLY C C 171.396 0 . 143 29 29 GLY CA C 48.576 0 . 144 29 29 GLY N N 111.051 0 . 145 30 30 ALA C C 176.078 0 . 146 30 30 ALA CA C 50.820 0 . 147 30 30 ALA CB C 21.669 0 . 148 30 30 ALA N N 123.594 0 . 149 31 31 ILE C C 173.738 0 . 150 31 31 ILE CA C 59.725 0 . 151 31 31 ILE CB C 44.664 0 . 152 31 31 ILE CG1 C 27.706 0 . 153 31 31 ILE CG2 C 18.864 0 . 154 31 31 ILE CD1 C 14.694 0 . 155 31 31 ILE N N 119.395 0 . 156 32 32 ILE C C 174.488 0 . 157 32 32 ILE CA C 60.105 0 . 158 32 32 ILE CB C 41.369 0 . 159 32 32 ILE CG1 C 27.687 0 . 160 32 32 ILE CG2 C 19.055 0 . 161 32 32 ILE CD1 C 14.542 0 . 162 32 32 ILE N N 124.061 0 . 163 33 33 GLY C C 172.704 0 . 164 33 33 GLY CA C 45.775 0 . 165 33 33 GLY N N 109.062 0 . 166 34 34 LEU C C 178.749 0 . 167 34 34 LEU CA C 57.115 0 . 168 34 34 LEU CB C 42.035 0 . 169 34 34 LEU CG C 26.373 0 . 170 34 34 LEU CD1 C 21.421 0 . 171 34 34 LEU CD2 C 27.612 0 . 172 34 34 LEU N N 109.158 0 . 173 35 35 MET C C 173.364 0 . 174 35 35 MET CA C 54.972 0 . 175 35 35 MET CB C 36.796 0 . 176 35 35 MET CG C 30.935 0 . 177 35 35 MET CE C 17.272 0 . 178 35 35 MET N N 116.158 0 . 179 36 36 VAL C C 175.148 0 . 180 36 36 VAL CA C 60.725 0 . 181 36 36 VAL CB C 34.533 0 . 182 36 36 VAL CG1 C 21.768 0 . 183 36 36 VAL CG2 C 19.897 0 . 184 36 36 VAL N N 122.587 0 . 185 37 37 GLY C C 172.642 0 . 186 37 37 GLY CA C 45.376 0 . 187 37 37 GLY N N 113.917 0 . 188 38 38 GLY C C 175.150 0 . 189 38 38 GLY CA C 48.719 0 . 190 38 38 GLY N N 112.582 0 . 191 39 39 VAL C C 174.083 0 . 192 39 39 VAL CA C 59.531 0 . 193 39 39 VAL CB C 35.238 0 . 194 39 39 VAL CG1 C 20.900 0 . 195 39 39 VAL CG2 C 20.900 0 . 196 39 39 VAL N N 116.500 0 . 197 40 40 VAL C C 174.034 0 . 198 40 40 VAL CA C 61.144 0 . 199 40 40 VAL CB C 35.777 0 . 200 40 40 VAL CG1 C 21.155 0 . 201 40 40 VAL CG2 C 21.155 0 . 202 40 40 VAL N N 125.159 0 . 203 41 41 ILE C C 173.621 0 . 204 41 41 ILE CA C 60.026 0 . 205 41 41 ILE CB C 40.086 0 . 206 41 41 ILE CG1 C 27.998 0 . 207 41 41 ILE CG2 C 19.282 0 . 208 41 41 ILE CD1 C 14.625 0 . 209 41 41 ILE N N 126.569 0 . 210 42 42 ALA C C 182.041 0 . 211 42 42 ALA CA C 53.205 0 . 212 42 42 ALA CB C 23.568 0 . 213 42 42 ALA N N 130.829 0 . stop_ save_