data_26516 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Transient small molecule interactions kinetically modulate amyloid b peptide self-assembly ; _BMRB_accession_number 26516 _BMRB_flat_file_name bmr26516.str _Entry_type original _Submission_date 2015-02-23 _Accession_date 2015-02-23 _Entry_origination BMRB _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 Abelein Axel . . 2 Lang Lisa . . 3 Lendel Christofer . . 4 Graslund Astrid . . 5 Danielsson Jens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "T2 relaxation values" 23 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-24 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 26508 'amyloid B peptide and lacmoid' stop_ _Original_release_date 2015-02-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Transient small molecule interactions kinetically modulate amyloid b peptide self-assembly ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23058290 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abelein Axel . . 2 Lang Lisa . . 3 Lendel Christofer . . 4 Graslund Astrid . . 5 Danielsson Jens . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 586 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3991 _Page_last 3995 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'amyloid B peptide and Congo Red' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'amyloid B' $amyloid_B 'Congo Red' $entity_CGO 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_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common amyloid_B _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 ALA 3 3 GLU 4 4 PHE 5 5 ARG 6 6 HIS 7 7 ASP 8 8 SER 9 9 GLY 10 10 TYR 11 11 GLU 12 12 VAL 13 13 HIS 14 14 HIS 15 15 GLN 16 16 LYS 17 17 LEU 18 18 VAL 19 19 PHE 20 20 PHE 21 21 ALA 22 22 GLU 23 23 ASP 24 24 VAL 25 25 GLY 26 26 SER 27 27 ASN 28 28 LYS 29 29 GLY 30 30 ALA 31 31 ILE 32 32 ILE 33 33 GLY 34 34 LEU 35 35 MET 36 36 VAL 37 37 GLY 38 38 GLY 39 39 VAL 40 40 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 11435 Amyloid-beta-(1-40) 100.00 40 100.00 100.00 1.44e-18 BMRB 15775 APP_C99 100.00 122 100.00 100.00 1.16e-18 BMRB 17159 Amyloid_beta-Peptide 100.00 40 100.00 100.00 1.44e-18 BMRB 17186 Abeta 100.00 40 100.00 100.00 1.44e-18 BMRB 17764 Abeta 100.00 40 100.00 100.00 1.44e-18 BMRB 17793 Abeta(1-42) 100.00 42 100.00 100.00 1.24e-18 BMRB 17794 Abeta(1-42) 100.00 42 100.00 100.00 1.24e-18 BMRB 17795 Abeta(1-40) 100.00 40 100.00 100.00 1.44e-18 BMRB 17796 Abeta40 100.00 40 100.00 100.00 1.44e-18 BMRB 18052 Pyroglutamate_Abeta 92.50 38 100.00 100.00 2.64e-16 BMRB 18127 beta-amyloid 100.00 40 100.00 100.00 1.44e-18 BMRB 18128 beta-amyloid 100.00 40 100.00 100.00 1.44e-18 BMRB 18129 beta-amyloid 100.00 40 100.00 100.00 1.44e-18 BMRB 18131 beta-amyloid 100.00 40 100.00 100.00 1.44e-18 BMRB 19009 beta-amyloid_peptide 100.00 40 100.00 100.00 1.44e-18 BMRB 19309 amyloid_peptide 100.00 40 100.00 100.00 1.44e-18 BMRB 19393 Abeta 100.00 39 97.50 97.50 5.18e-16 BMRB 25218 amyloid_peptide 100.00 42 100.00 100.00 1.24e-18 BMRB 25289 amyloid_beta 100.00 39 97.50 97.50 5.18e-16 BMRB 25429 entity 100.00 42 100.00 100.00 1.24e-18 BMRB 26508 amyloid_B 100.00 40 100.00 100.00 1.44e-18 PDB 1AMB "Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide" 70.00 28 100.00 100.00 2.04e-10 PDB 1AMC "Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide" 70.00 28 100.00 100.00 2.04e-10 PDB 1AML "The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)" 100.00 40 100.00 100.00 1.44e-18 PDB 1BA4 "The Solution Structure Of Amyloid Beta-Peptide (1-40) In A Water-Micelle Environment. Is The Membrane-Spanning Domain Where We " 100.00 40 100.00 100.00 1.44e-18 PDB 1BA6 "Solution Structure Of The Methionine-Oxidized Amyloid Beta- Peptide (1-40). Does Oxidation Affect Conformational Switching? Nmr" 100.00 40 97.50 97.50 1.62e-17 PDB 1HZ3 "Alzheimer's Disease Amyloid-Beta Peptide (Residues 10-35)" 65.00 26 100.00 100.00 1.99e-08 PDB 1IYT "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" 100.00 42 100.00 100.00 1.24e-18 PDB 1Z0Q "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" 100.00 42 100.00 100.00 1.24e-18 PDB 2BEG "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" 100.00 42 100.00 100.00 1.24e-18 PDB 2G47 "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)" 100.00 40 100.00 100.00 1.44e-18 PDB 2LFM "A Partially Folded Structure Of Amyloid-Beta(1 40) In An Aqueous Environment" 100.00 40 100.00 100.00 1.44e-18 PDB 2LMN "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Positive Stagger" 100.00 40 100.00 100.00 1.44e-18 PDB 2LMO "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Negative Stagger" 100.00 40 100.00 100.00 1.44e-18 PDB 2LMP "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Positive Stagger" 100.00 40 100.00 100.00 1.44e-18 PDB 2LMQ "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Negative Stagger" 100.00 40 100.00 100.00 1.44e-18 PDB 2LNQ "40-residue D23n Beta Amyloid Fibril" 100.00 40 97.50 100.00 4.93e-18 PDB 2LP1 "The Solution Nmr Structure Of The Transmembrane C-Terminal Domain Of The Amyloid Precursor Protein (C99)" 100.00 122 100.00 100.00 1.16e-18 PDB 2M4J "40-residue Beta-amyloid Fibril Derived From Alzheimer's Disease Brain" 100.00 40 100.00 100.00 1.44e-18 PDB 2M9R "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" 100.00 40 100.00 100.00 1.44e-18 PDB 2M9S "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" 100.00 40 100.00 100.00 1.44e-18 PDB 2MVX "Atomic-resolution 3d Structure Of Amyloid-beta Fibrils: The Osaka Mutation" 100.00 39 97.50 97.50 5.18e-16 PDB 2MXU "42-residue Beta Amyloid Fibril" 100.00 42 100.00 100.00 1.24e-18 PDB 2OTK "Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein" 100.00 40 100.00 100.00 1.44e-18 PDB 2WK3 "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-42)" 100.00 42 100.00 100.00 1.24e-18 PDB 3BAE "Crystal Structure Of Fab Wo2 Bound To The N Terminal Domain Of Amyloid Beta Peptide (1-28)" 70.00 28 100.00 100.00 2.04e-10 PDB 3IFN "X-ray Structure Of Amyloid Beta Peptide:antibody (abeta1-40:12a11) Complex" 100.00 40 100.00 100.00 1.44e-18 PDB 4HIX "Crystal Structure Of A Humanised 3d6 Fab Bound To Amyloid Beta Peptide" 70.00 28 100.00 100.00 2.04e-10 PDB 4M1C "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Amyloid-beta (1-40)" 100.00 40 100.00 100.00 1.44e-18 PDB 4MVI "Crystal Structure Of An Engineered Lipocalin (anticalin Us7) In Complex With The Alzheimer Amyloid Peptide Abeta(1-40)" 100.00 40 100.00 100.00 1.44e-18 PDB 4MVL "Crystal Structure Of An Engineered Lipocalin (anticalin H1ga) In Complex With The Alzheimer Amyloid Peptide Abeta1-40" 100.00 40 100.00 100.00 1.44e-18 PDB 4NGE "Crystal Structure Of Human Presequence Protease In Complex With Amyloid-beta (1-40)" 100.00 40 100.00 100.00 1.44e-18 PDB 4ONG "Fab Fragment Of 3d6 In Complex With Amyloid Beta 1-40" 100.00 40 100.00 100.00 1.44e-18 PDB 5AEF "Electron Cryo-microscopy Of An Abeta(1-42)amyloid Fibril" 65.00 28 100.00 100.00 3.61e-07 DBJ BAA22264 "amyloid precursor protein [Homo sapiens]" 100.00 770 100.00 100.00 1.23e-18 DBJ BAA84580 "amyloid precursor protein [Sus scrofa]" 100.00 770 100.00 100.00 1.23e-18 DBJ BAB71958 "amyloid precursor protein [Homo sapiens]" 100.00 52 97.50 100.00 1.69e-18 DBJ BAD51938 "amyloid beta A4 precursor protein [Macaca fascicularis]" 100.00 696 100.00 100.00 1.10e-18 DBJ BAE01907 "unnamed protein product [Macaca fascicularis]" 100.00 751 100.00 100.00 1.38e-18 EMBL CAA30050 "amyloid A4 protein [Homo sapiens]" 100.00 751 100.00 100.00 1.20e-18 EMBL CAA31830 "A4 amyloid protein precursor [Homo sapiens]" 100.00 695 100.00 100.00 1.26e-18 EMBL CAA39589 "amyloid precursor protein [Bos taurus]" 100.00 59 100.00 100.00 3.44e-19 EMBL CAA39590 "amyloid precursor protein [Canis lupus familiaris]" 100.00 58 100.00 100.00 3.55e-19 EMBL CAA39591 "amyloid precursor protein [Cavia sp.]" 100.00 58 100.00 100.00 3.55e-19 GB AAA35540 "amyloid protein, partial [Homo sapiens]" 95.00 97 100.00 100.00 2.27e-17 GB AAA36829 "amyloid b-protein precursor [Macaca fascicularis]" 100.00 695 100.00 100.00 1.26e-18 GB AAA51564 "amyloid beta protein, partial [Homo sapiens]" 75.00 30 100.00 100.00 1.05e-11 GB AAA51722 "amyloid beta-protein precursor, partial [Homo sapiens]" 100.00 412 100.00 100.00 8.82e-19 GB AAA51726 "beta-amyloid A4, partial [Homo sapiens]" 100.00 264 100.00 100.00 1.68e-18 PIR A60045 "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" 100.00 57 100.00 100.00 3.87e-19 PIR D60045 "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" 100.00 57 100.00 100.00 3.87e-19 PIR E60045 "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" 100.00 57 100.00 100.00 3.87e-19 PIR G60045 "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" 100.00 57 100.00 100.00 3.87e-19 PIR PQ0438 "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" 100.00 82 100.00 100.00 3.91e-19 PRF 1303338A "amyloid A4 protein precursor" 100.00 695 100.00 100.00 1.26e-18 PRF 1403400A "amyloid protein A4" 100.00 751 100.00 100.00 1.20e-18 PRF 1405204A "amyloid protein" 100.00 42 100.00 100.00 1.24e-18 PRF 1507304A "beta amyloid peptide precursor" 100.00 412 100.00 100.00 9.10e-19 PRF 1507304B "beta amyloid peptide precursor" 100.00 574 100.00 100.00 3.93e-18 REF NP_000475 "amyloid beta A4 protein isoform a precursor [Homo sapiens]" 100.00 770 100.00 100.00 1.23e-18 REF NP_001006601 "amyloid beta A4 protein isoform APP-770 precursor [Canis lupus familiaris]" 100.00 770 100.00 100.00 1.23e-18 REF NP_001013036 "amyloid beta A4 protein precursor [Pan troglodytes]" 100.00 770 100.00 100.00 1.23e-18 REF NP_001070264 "amyloid beta A4 protein precursor [Bos taurus]" 100.00 695 100.00 100.00 1.26e-18 REF NP_001127014 "amyloid beta A4 protein precursor [Pongo abelii]" 100.00 695 100.00 100.00 1.59e-18 SP P05067 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; AltName: Full=APPI; Short=APP; AltName: Full=Alzheimer disease amylo" 100.00 770 100.00 100.00 1.23e-18 SP P53601 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 100.00 770 100.00 100.00 1.23e-18 SP P79307 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 100.00 770 100.00 100.00 1.23e-18 SP P86906 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 100.00 40 97.50 100.00 5.32e-18 SP Q28053 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 100.00 59 100.00 100.00 3.44e-19 TPG DAA33655 "TPA: amyloid beta A4 protein [Bos taurus]" 100.00 695 100.00 100.00 1.26e-18 stop_ save_ ############# # Ligands # ############# save_CGO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)' _BMRB_code CGO _PDB_code CGO _Molecular_mass 696.663 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OAA OAA O . -1 . ? CAB CAB C . 0 . ? OAC OAC O . 0 . ? SAD SAD S . 0 . ? OAE OAE O . 0 . ? CAF CAF C . 0 . ? CAG CAG C . 0 . ? CAH CAH C . 0 . ? CAI CAI C . 0 . ? CAJ CAJ C . 0 . ? CAK CAK C . 0 . ? CAL CAL C . 0 . ? CAM CAM C . 0 . ? CAN CAN C . 0 . ? CAO CAO C . 0 . ? NAP NAP N . 0 . ? NAQ NAQ N . 0 . ? CAR CAR C . 0 . ? CAS CAS C . 0 . ? CAT CAT C . 0 . ? OAU OAU O . -1 . ? NAV NAV N . 0 . ? CAW CAW C . 0 . ? CAX CAX C . 0 . ? CAY CAY C . 0 . ? CAZ CAZ C . 0 . ? CBA CBA C . 0 . ? CBB CBB C . 0 . ? SBC SBC S . 0 . ? NBD NBD N . 0 . ? OBE OBE O . 0 . ? OBF OBF O . 0 . ? CBG CBG C . 0 . ? CBH CBH C . 0 . ? CBI CBI C . 0 . ? NBJ NBJ N . 0 . ? NBK NBK N . 0 . ? CBL CBL C . 0 . ? CBM CBM C . 0 . ? CBN CBN C . 0 . ? CBO CBO C . 0 . ? CBP CBP C . 0 . ? CBQ CBQ C . 0 . ? CBR CBR C . 0 . ? CBS CBS C . 0 . ? CBT CBT C . 0 . ? NAA NAA NA . 1 . ? HAB HAB H . 0 . ? HAF HAF H . 0 . ? HAG HAG H . 0 . ? HAJ HAJ H . 0 . ? HAK HAK H . 0 . ? HAL HAL H . 0 . ? HAS HAS H . 0 . ? HAT HAT H . 0 . ? NAU NAU NA . 1 . ? HNAV HNAV H . 0 . ? HNAA HNAA H . 0 . ? HAW HAW H . 0 . ? HAX HAX H . 0 . ? HBA HBA H . 0 . ? HBB HBB H . 0 . ? HNBD HNBD H . 0 . ? HNBA HNBA H . 0 . ? HBG HBG H . 0 . ? HBH HBH H . 0 . ? HBO HBO H . 0 . ? HBP HBP H . 0 . ? HBQ HBQ H . 0 . ? HBT HBT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING OAA SAD ? ? DOUB CAB CBP ? ? SING CAB CBT ? ? DOUB OAC SAD ? ? DOUB SAD OAE ? ? SING SAD CAI ? ? DOUB CAF CAG ? ? SING CAF CAK ? ? SING CAG CAH ? ? DOUB CAH CAI ? ? SING CAH CAM ? ? SING CAI CAJ ? ? DOUB CAJ CAO ? ? DOUB CAK CAL ? ? SING CAL CAM ? ? DOUB CAM CAN ? ? SING CAN CAO ? ? SING CAN NAV ? ? SING CAO NAP ? ? DOUB NAP NAQ ? ? SING NAQ CAR ? ? DOUB CAR CAS ? ? SING CAR CAW ? ? SING CAS CAT ? ? DOUB CAT CAY ? ? SING OAU SBC ? ? DOUB CAW CAX ? ? SING CAX CAY ? ? SING CAY CAZ ? ? DOUB CAZ CBA ? ? SING CAZ CBG ? ? SING CBA CBB ? ? DOUB CBB CBI ? ? DOUB SBC OBE ? ? DOUB SBC OBF ? ? SING SBC CBR ? ? SING NBD CBM ? ? DOUB CBG CBH ? ? SING CBH CBI ? ? SING CBI NBJ ? ? DOUB NBJ NBK ? ? SING NBK CBL ? ? DOUB CBL CBM ? ? SING CBL CBQ ? ? SING CBM CBN ? ? DOUB CBN CBO ? ? SING CBN CBS ? ? SING CBO CBP ? ? DOUB CBQ CBR ? ? SING CBR CBS ? ? DOUB CBS CBT ? ? SING OAA NAA ? ? SING CAB HAB ? ? SING CAF HAF ? ? SING CAG HAG ? ? SING CAJ HAJ ? ? SING CAK HAK ? ? SING CAL HAL ? ? SING CAS HAS ? ? SING CAT HAT ? ? SING OAU NAU ? ? SING NAV HNAV ? ? SING NAV HNAA ? ? SING CAW HAW ? ? SING CAX HAX ? ? SING CBA HBA ? ? SING CBB HBB ? ? SING NBD HNBD ? ? SING NBD HNBA ? ? SING CBG HBG ? ? SING CBH HBH ? ? SING CBO HBO ? ? SING CBP HBP ? ? SING CBQ HBQ ? ? SING CBT HBT ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_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_B 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_B 'recombinant technology' . Escherichia coli . BL21(DE3) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $amyloid_B 50 uM '[U-100% 15N]' NaOH 10 mM 'natural abundance' 'sodium-phosphate buffer' 10 mM 'natural abundance' $entity_CGO 166.67 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 1' _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 276 . K pH 7.4 . pH pressure 1 . atm stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'amyloid B' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 GLU N 5.82 . . . 2 5 ARG N 9.07 . . . 3 7 ASP N 4.13 . . . 4 9 GLY N 12.77 . . . 5 10 TYR N 8.94 . . . 6 11 GLU N 10.63 . . . 7 15 GLN N 6.26 . . . 8 17 LEU N 11.11 . . . 9 18 VAL N 11.17 . . . 10 19 PHE N 11.99 . . . 11 20 PHE N 12.41 . . . 12 21 ALA N 10.43 . . . 13 22 GLU N 7.34 . . . 14 24 VAL N 8.18 . . . 15 28 LYS N 12.47 . . . 16 31 ILE N 7.38 . . . 17 32 ILE N 8.97 . . . 18 33 GLY N 11.49 . . . 19 34 LEU N 6.88 . . . 20 35 MET N 7.20 . . . 21 36 VAL N 8.99 . . . 22 37 GLY N 7.03 . . . 23 39 VAL N 2.82 . . . stop_ save_