data_19602 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Zinc induced dimer of the metal binding domain 1-16 of human amyloid beta-peptide with Alzheimer`s disease pathogenic English mutation H6R ; _BMRB_accession_number 19602 _BMRB_flat_file_name bmr19602.str _Entry_type original _Submission_date 2013-11-06 _Accession_date 2013-11-06 _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 Polshakov Vladimir . . 2 Istrate Andrey . . 3 Kozin Sergey . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 313 "13C chemical shifts" 157 "15N chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ _Original_release_date 2014-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Optimization of the methods for small peptide solution structure determination by NMR spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21290829 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Istrate Andrey N. . 2 Makarov Alexander A. . 3 Kozin Sergey A. . 4 Polshakov Vladimir I. . stop_ _Journal_abbreviation 'Mol. Biol. (Mosk)' _Journal_volume 44 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1075 _Page_last 1085 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dimer of the metal binding domain 1-16 of human amyloid beta-peptide in complex with Zinc' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Human-amyloid-peptide_1 $entity_1 Human-amyloid-peptide_2 $entity_1 'ZINC ION' $entity_ZN 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1977.121 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence XDAEFRRDSGYEVHHQKX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 ASP 3 2 ALA 4 3 GLU 5 4 PHE 6 5 ARG 7 6 ARG 8 7 ASP 9 8 SER 10 9 GLY 11 10 TYR 12 11 GLU 13 12 VAL 14 13 HIS 15 14 HIS 16 15 GLN 17 16 LYS 18 17 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 PDB 2MGT "Zinc Induced Dimer Of The Metal Binding Domain 1-16 Of Human Amyloid Beta-peptide With Alzheimer's Disease Pathogenic English M" 88.89 18 100.00 100.00 9.64e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 $entity_1 . . . . . . 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 _Details $entity_1 'chemical synthesis' . . . . . 'purity > 98% checked by RP-HPLC, were purchased from Biopeptide Co., LLC (San Diego, CA, USA)' $entity_ZN 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' bis-Tris 20 mM '[U-99% 2H]' TSP 40 uM 'd4 (100%)' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'pH 7.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' bis-Tris 20 mM '[U-99% 2H]' TSP 40 uM 'd4 (100%)' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'pH 6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' 'zinc cloride' 1 mM 'natural abundance' bis-Tris 20 mM '[U-99% 2H]' TSP 40 uM 'd4 (100%)' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'pD 7.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' 'zinc cloride' 1 mM 'natural abundance' bis-Tris 20 mM '[U-99% 2H]' TSP 40 uM 'd4 (100%)' D2O 100 % '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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRest _Saveframe_category software _Name NMRest _Version . loop_ _Vendor _Address _Electronic_address 'Polshakov V. I.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GROMACS _Saveframe_category software _Name GROMACS _Version 4.5.4 loop_ _Vendor _Address _Electronic_address 'Van Der Spoel, Lindahl Hess, Groenhof, Mark and Berendsen' . . stop_ loop_ _Task refinement stop_ _Details 'In house modified source code' save_ save_CPMD _Saveframe_category software _Name CPMD _Version . loop_ _Vendor _Address _Electronic_address 'CPMD consortium' . http://www.cpmd.org/ stop_ loop_ _Task 'geometry optimization' stop_ _Details 'Used with GROMACS for QM/MM calculations' save_ save_PyMol _Saveframe_category software _Name PyMol _Version . loop_ _Vendor _Address _Electronic_address DeLano . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . 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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 274 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pD 7.2 . pH pressure 1 . atm temperature 278 . 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 TMS C 13 'methyl carbon' ppm 0 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 internal 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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, free peptide' loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Human-amyloid-peptide_1 _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 0 1 ACE CH3 C 24.400 0.020 1 2 0 1 ACE H1 H 2.037 0.003 2 3 0 1 ACE H2 H 2.037 0.003 2 4 0 1 ACE H3 H 2.037 0.003 2 5 1 2 ASP H H 8.370 0.005 1 6 1 2 ASP HA H 4.549 0.006 1 7 1 2 ASP HB2 H 2.700 0.006 2 8 1 2 ASP HB3 H 2.633 0.002 2 9 1 2 ASP CA C 54.579 0.020 1 10 1 2 ASP CB C 41.276 0.008 1 11 1 2 ASP N N 126.72 0.020 1 12 2 3 ALA H H 8.496 0.007 1 13 2 3 ALA HA H 4.231 0.005 1 14 2 3 ALA HB H 1.384 0.003 1 15 2 3 ALA CA C 53.021 0.020 1 16 2 3 ALA CB C 18.906 0.020 1 17 2 3 ALA N N 123.82 0.020 1 18 3 4 GLU H H 8.369 0.009 1 19 3 4 GLU HA H 4.143 0.005 1 20 3 4 GLU HB2 H 1.914 0.004 2 21 3 4 GLU HB3 H 1.914 0.008 2 22 3 4 GLU HG2 H 2.186 0.020 2 23 3 4 GLU HG3 H 2.097 0.020 2 24 3 4 GLU CA C 56.891 0.020 1 25 3 4 GLU CB C 29.893 0.020 1 26 3 4 GLU CG C 36.145 0.020 1 27 3 4 GLU N N 119.34 0.020 1 28 4 5 PHE H H 8.183 0.005 1 29 4 5 PHE HA H 4.558 0.005 1 30 4 5 PHE HB2 H 3.114 0.003 2 31 4 5 PHE HB3 H 3.069 0.003 2 32 4 5 PHE HD1 H 7.230 0.005 3 33 4 5 PHE HD2 H 7.230 0.005 3 34 4 5 PHE HE1 H 7.331 0.008 3 35 4 5 PHE HE2 H 7.331 0.008 3 36 4 5 PHE HZ H 7.283 0.004 1 37 4 5 PHE CA C 57.911 0.020 1 38 4 5 PHE CB C 39.269 0.020 1 39 4 5 PHE CD1 C 131.74 0.020 3 40 4 5 PHE CD2 C 131.74 0.020 3 41 4 5 PHE CE1 C 131.318 0.020 3 42 4 5 PHE CE2 C 131.318 0.020 3 43 4 5 PHE CZ C 129.844 0.020 1 44 4 5 PHE N N 121.00 0.020 1 45 5 6 ARG H H 8.202 0.003 1 46 5 6 ARG HA H 4.222 0.008 1 47 5 6 ARG HB2 H 1.783 0.009 2 48 5 6 ARG HB3 H 1.694 0.009 2 49 5 6 ARG HG2 H 1.573 0.009 2 50 5 6 ARG HG3 H 1.520 0.009 2 51 5 6 ARG HD2 H 3.147 0.006 2 52 5 6 ARG HD3 H 3.147 0.006 2 53 5 6 ARG HE H 7.386 0.006 1 54 5 6 ARG CA C 55.941 0.011 1 55 5 6 ARG CB C 30.726 0.011 1 56 5 6 ARG CG C 27.099 0.011 1 57 5 6 ARG CD C 43.114 0.011 1 58 5 6 ARG N N 123.14 0.011 1 59 6 7 ARG H H 8.114 0.005 1 60 6 7 ARG HA H 4.248 0.007 1 61 6 7 ARG HB2 H 1.844 0.004 2 62 6 7 ARG HB3 H 1.768 0.004 2 63 6 7 ARG HG2 H 1.641 0.006 2 64 6 7 ARG HG3 H 1.587 0.006 2 65 6 7 ARG HD2 H 3.148 0.006 2 66 6 7 ARG HD3 H 3.148 0.006 2 67 6 7 ARG HE H 7.278 0.006 1 68 6 7 ARG CA C 56.035 0.011 1 69 6 7 ARG CB C 30.604 0.011 1 70 6 7 ARG CG C 27.029 0.011 1 71 6 7 ARG CD C 43.114 0.011 1 72 6 7 ARG N N 122.83 0.011 1 73 7 8 ASP H H 8.500 0.004 1 74 7 8 ASP HA H 4.635 0.006 1 75 7 8 ASP HB2 H 2.742 0.004 2 76 7 8 ASP HB3 H 2.697 0.004 2 77 7 8 ASP CA C 54.216 0.020 1 78 7 8 ASP CB C 41.181 0.020 1 79 7 8 ASP N N 121.19 0.020 1 80 8 9 SER H H 8.436 0.015 1 81 8 9 SER HA H 4.377 0.006 1 82 8 9 SER HB2 H 3.900 0.005 2 83 8 9 SER HB3 H 3.850 0.005 2 84 8 9 SER CA C 58.958 0.020 1 85 8 9 SER CB C 63.528 0.008 1 86 8 9 SER N N 116.37 0.008 1 87 9 10 GLY H H 8.586 0.004 1 88 9 10 GLY HA2 H 3.947 0.006 2 89 9 10 GLY HA3 H 3.895 0.004 2 90 9 10 GLY CA C 45.253 0.020 1 91 9 10 GLY N N 110.69 0.020 1 92 10 11 TYR H H 8.042 0.003 1 93 10 11 TYR HA H 4.501 0.010 1 94 10 11 TYR HB2 H 3.044 0.006 2 95 10 11 TYR HB3 H 2.972 0.005 2 96 10 11 TYR HD1 H 7.088 0.004 3 97 10 11 TYR HD2 H 7.088 0.004 3 98 10 11 TYR HE1 H 6.799 0.007 3 99 10 11 TYR HE2 H 6.799 0.007 3 100 10 11 TYR CA C 58.251 0.020 1 101 10 11 TYR CB C 38.750 0.016 1 102 10 11 TYR CD1 C 133.129 0.020 3 103 10 11 TYR CD2 C 133.129 0.020 3 104 10 11 TYR CE1 C 118.018 0.020 3 105 10 11 TYR CE2 C 118.018 0.020 3 106 10 11 TYR N N 120.18 0.020 1 107 11 12 GLU H H 8.455 0.001 1 108 11 12 GLU HA H 3.994 0.010 1 109 11 12 GLU HB2 H 1.934 0.004 2 110 11 12 GLU HB3 H 1.865 0.004 2 111 11 12 GLU HG2 H 2.210 0.004 2 112 11 12 GLU HG3 H 2.173 0.004 2 113 11 12 GLU CA C 56.472 0.020 1 114 11 12 GLU CB C 30.243 0.020 1 115 11 12 GLU CG C 36.145 0.020 1 116 11 12 GLU N N 122.60 0.020 1 117 12 13 VAL H H 8.153 0.016 1 118 12 13 VAL HA H 3.932 0.005 1 119 12 13 VAL HB H 1.950 0.002 1 120 12 13 VAL HG1 H 0.776 0.002 2 121 12 13 VAL HG2 H 0.884 0.003 2 122 12 13 VAL CA C 62.726 0.020 1 123 12 13 VAL CB C 32.461 0.020 1 124 12 13 VAL CG1 C 20.69 0.020 2 125 12 13 VAL N N 121.21 0.020 1 126 13 14 HIS H H 8.406 0.008 1 127 13 14 HIS HA H 4.629 0.008 1 128 13 14 HIS HB2 H 3.095 0.002 2 129 13 14 HIS HB3 H 3.036 0.002 2 130 13 14 HIS HD2 H 7.044 0.007 1 131 13 14 HIS HE1 H 8.070 0.005 1 132 13 14 HIS CA C 55.808 0.020 1 133 13 14 HIS CB C 30.251 0.020 1 134 13 14 HIS CD2 C 119.54 0.020 1 135 13 14 HIS CE1 C 137.64 0.020 1 136 13 14 HIS N N 122.23 0.020 1 137 14 15 HIS H H 8.348 0.005 1 138 14 15 HIS HA H 4.593 0.009 1 139 14 15 HIS HB2 H 3.123 0.004 2 140 14 15 HIS HB3 H 3.016 0.006 2 141 14 15 HIS HD2 H 7.038 0.005 1 142 14 15 HIS HE1 H 8.018 0.005 1 143 14 15 HIS CA C 56.055 0.020 1 144 14 15 HIS CB C 30.368 0.020 1 145 14 15 HIS CD2 C 119.54 0.020 1 146 14 15 HIS CE1 C 137.64 0.020 1 147 14 15 HIS N N 121.11 0.020 1 148 15 16 GLN H H 8.573 0.007 1 149 15 16 GLN HA H 4.307 0.004 1 150 15 16 GLN HB2 H 2.107 0.004 2 151 15 16 GLN HB3 H 1.987 0.004 2 152 15 16 GLN HG2 H 2.357 0.007 2 153 15 16 GLN HG3 H 2.357 0.007 2 154 15 16 GLN HE21 H 7.648 0.004 2 155 15 16 GLN HE22 H 6.972 0.004 2 156 15 16 GLN CA C 55.729 0.020 1 157 15 16 GLN CB C 29.224 0.020 1 158 15 16 GLN CG C 33.538 0.020 1 159 15 16 GLN N N 122.17 0.020 1 160 16 17 LYS H H 8.588 0.006 1 161 16 17 LYS HA H 4.262 0.004 1 162 16 17 LYS HB2 H 1.860 0.009 2 163 16 17 LYS HB3 H 1.785 0.010 2 164 16 17 LYS HG2 H 1.486 0.004 2 165 16 17 LYS HG3 H 1.439 0.005 2 166 16 17 LYS HD2 H 1.694 0.006 2 167 16 17 LYS HD3 H 1.694 0.006 2 168 16 17 LYS HE2 H 2.987 0.004 2 169 16 17 LYS HE3 H 2.987 0.004 2 170 16 17 LYS CA C 56.193 0.024 1 171 16 17 LYS CB C 32.953 0.024 1 172 16 17 LYS CG C 24.836 0.020 1 173 16 17 LYS CD C 28.928 0.020 1 174 16 17 LYS CE C 41.772 0.020 1 175 16 17 LYS N N 123.71 0.020 1 stop_ save_ save_Assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, complex of peptide monomer with Zn' loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Human-amyloid-peptide_1 _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 0 1 ACE CH3 C 24.359 0.020 1 2 0 1 ACE H1 H 2.03 0.003 2 3 0 1 ACE H2 H 2.03 0.003 2 4 0 1 ACE H3 H 2.03 0.003 2 5 1 2 ASP H H 8.414 0.005 1 6 1 2 ASP HA H 4.556 0.006 1 7 1 2 ASP HB2 H 2.701 0.006 2 8 1 2 ASP HB3 H 2.651 0.002 2 9 1 2 ASP CA C 54.513 0.020 1 10 1 2 ASP CB C 41.166 0.008 1 11 1 2 ASP N N 126.92 0.008 1 12 2 3 ALA H H 8.537 0.007 1 13 2 3 ALA HA H 4.220 0.005 1 14 2 3 ALA HB H 1.388 0.003 1 15 2 3 ALA CA C 53.140 0.020 1 16 2 3 ALA CB C 18.923 0.020 1 17 2 3 ALA N N 123.84 0.020 1 18 3 4 GLU H H 8.393 0.009 1 19 3 4 GLU HA H 4.142 0.005 1 20 3 4 GLU HB2 H 1.920 0.004 2 21 3 4 GLU HB3 H 1.920 0.008 2 22 3 4 GLU HG2 H 2.197 0.020 2 23 3 4 GLU HG3 H 2.104 0.020 2 24 3 4 GLU CA C 56.954 0.020 1 25 3 4 GLU CB C 29.793 0.020 1 26 3 4 GLU CG C 36.028 0.020 1 27 3 4 GLU N N 119.47 0.020 1 28 4 5 PHE H H 8.208 0.005 1 29 4 5 PHE HA H 4.541 0.005 1 30 4 5 PHE HB2 H 3.119 0.003 2 31 4 5 PHE HB3 H 3.067 0.003 2 32 4 5 PHE HD1 H 7.212 0.005 3 33 4 5 PHE HD2 H 7.212 0.005 3 34 4 5 PHE HE1 H 7.303 0.008 3 35 4 5 PHE HE2 H 7.303 0.008 3 36 4 5 PHE HZ H 7.255 0.004 1 37 4 5 PHE CA C 58.159 0.020 1 38 4 5 PHE CB C 39.177 0.020 1 39 4 5 PHE CD1 C 131.72 0.020 3 40 4 5 PHE CD2 C 131.72 0.020 3 41 4 5 PHE CE1 C 131.371 0.020 3 42 4 5 PHE CE2 C 131.371 0.020 3 43 4 5 PHE CZ C 129.798 0.020 1 44 4 5 PHE N N 121.12 0.020 1 45 5 6 ARG H H 8.201 0.003 1 46 5 6 ARG HA H 4.201 0.008 1 47 5 6 ARG HB2 H 1.793 0.009 2 48 5 6 ARG HB3 H 1.701 0.009 2 49 5 6 ARG HG2 H 1.577 0.009 2 50 5 6 ARG HG3 H 1.515 0.009 2 51 5 6 ARG HD2 H 3.138 0.006 2 52 5 6 ARG HD3 H 3.138 0.006 2 53 5 6 ARG HE H 7.293 0.006 1 54 5 6 ARG CA C 56.36 0.011 1 55 5 6 ARG CB C 30.663 0.011 1 56 5 6 ARG CG C 27.321 0.011 1 57 5 6 ARG CD C 43.104 0.011 1 58 5 6 ARG N N 123.11 0.011 1 59 6 7 ARG H H 8.39 0.005 1 60 6 7 ARG HA H 4.226 0.007 1 61 6 7 ARG HB2 H 1.852 0.004 2 62 6 7 ARG HB3 H 1.782 0.004 2 63 6 7 ARG HG2 H 1.647 0.006 2 64 6 7 ARG HG3 H 1.577 0.006 2 65 6 7 ARG HD2 H 3.146 0.006 2 66 6 7 ARG HD3 H 3.146 0.006 2 67 6 7 ARG HE H 7.290 0.006 1 68 6 7 ARG CA C 56.112 0.011 1 69 6 7 ARG CB C 30.546 0.011 1 70 6 7 ARG CG C 27.132 0.011 1 71 6 7 ARG CD C 43.14 0.011 1 72 6 7 ARG N N 122.67 0.011 1 73 7 8 ASP H H 8.494 0.004 1 74 7 8 ASP HA H 4.649 0.006 1 75 7 8 ASP HB2 H 2.760 0.004 2 76 7 8 ASP HB3 H 2.701 0.004 2 77 7 8 ASP CA C 54.146 0.020 1 78 7 8 ASP N N 121.31 0.020 1 79 8 9 SER H H 8.454 0.015 1 80 8 9 SER HA H 4.354 0.006 1 81 8 9 SER HB2 H 3.908 0.005 2 82 8 9 SER HB3 H 3.841 0.005 2 83 8 9 SER CA C 58.856 0.020 1 84 8 9 SER CB C 63.447 0.008 1 85 8 9 SER N N 116.90 0.008 1 86 9 10 GLY H H 8.570 0.004 1 87 9 10 GLY HA2 H 3.918 0.006 2 88 9 10 GLY HA3 H 3.918 0.004 2 89 9 10 GLY CA C 45.117 0.020 1 90 9 10 GLY N N 110.80 0.020 1 91 10 11 TYR H H 8.058 0.003 1 92 10 11 TYR HA H 4.485 0.010 1 93 10 11 TYR HB2 H 3.040 0.006 2 94 10 11 TYR HB3 H 2.954 0.005 2 95 10 11 TYR HD1 H 7.070 0.004 3 96 10 11 TYR HD2 H 7.070 0.004 3 97 10 11 TYR HE1 H 6.776 0.007 3 98 10 11 TYR HE2 H 6.776 0.007 3 99 10 11 TYR CA C 58.245 0.020 1 100 10 11 TYR CB C 38.924 0.016 1 101 10 11 TYR CD1 C 133.111 0.020 3 102 10 11 TYR CD2 C 133.111 0.020 3 103 10 11 TYR CE1 C 117.97 0.020 3 104 10 11 TYR CE2 C 117.97 0.020 3 105 10 11 TYR N N 120.23 0.020 1 106 11 12 GLU H H 8.467 0.001 1 107 11 12 GLU HA H 4.200 0.010 1 108 11 12 GLU HB2 H 1.920 0.004 2 109 11 12 GLU HB3 H 1.879 0.004 2 110 11 12 GLU HG2 H 2.206 0.004 2 111 11 12 GLU HG3 H 2.206 0.004 2 112 11 12 GLU CA C 55.98 0.020 1 113 11 12 GLU CB C 29.920 0.020 1 114 11 12 GLU CG C 35.78 0.020 1 115 12 13 VAL H H 8.210 0.016 1 116 12 13 VAL HA H 3.931 0.005 1 117 12 13 VAL HB H 1.954 0.002 1 118 12 13 VAL HG1 H 0.759 0.002 2 119 12 13 VAL HG2 H 0.868 0.003 2 120 12 13 VAL CA C 62.619 0.020 1 121 12 13 VAL CB C 32.320 0.020 1 122 12 13 VAL CG1 C 20.63 0.020 2 123 12 13 VAL CG2 C 20.69 0.020 2 124 13 14 HIS H H 8.410 0.008 1 125 13 14 HIS HA H 4.611 0.008 1 126 13 14 HIS HB2 H 3.125 0.002 2 127 13 14 HIS HB3 H 3.125 0.002 2 128 13 14 HIS HD2 H 6.969 0.007 1 129 13 14 HIS HE1 H 7.890 0.005 1 130 13 14 HIS CA C 55.94 0.020 1 131 14 15 HIS H H 8.420 0.005 1 132 14 15 HIS HA H 4.571 0.009 1 133 14 15 HIS HB2 H 3.151 0.004 2 134 14 15 HIS HB3 H 3.099 0.006 2 135 14 15 HIS HD2 H 6.969 0.005 1 136 14 15 HIS HE1 H 7.890 0.005 1 137 14 15 HIS CA C 55.962 0.020 1 138 15 16 GLN H H 8.535 0.007 1 139 15 16 GLN HA H 4.328 0.004 1 140 15 16 GLN HB2 H 2.116 0.004 2 141 15 16 GLN HB3 H 2.000 0.004 2 142 15 16 GLN HG2 H 2.368 0.007 2 143 15 16 GLN HG3 H 2.368 0.007 2 144 15 16 GLN HE21 H 7.668 0.004 2 145 15 16 GLN HE22 H 6.996 0.004 2 146 15 16 GLN CA C 55.690 0.020 1 147 15 16 GLN CB C 29.436 0.020 1 148 15 16 GLN CG C 33.549 0.020 1 149 16 17 LYS H H 8.630 0.006 1 150 16 17 LYS HA H 4.252 0.004 1 151 16 17 LYS HB2 H 1.839 0.009 2 152 16 17 LYS HB3 H 1.792 0.010 2 153 16 17 LYS HG2 H 1.492 0.004 2 154 16 17 LYS HG3 H 1.443 0.005 2 155 16 17 LYS HD2 H 1.692 0.006 2 156 16 17 LYS HD3 H 1.692 0.006 2 157 16 17 LYS HE2 H 2.999 0.004 2 158 16 17 LYS HE3 H 2.999 0.004 2 159 16 17 LYS CA C 56.284 0.024 1 160 16 17 LYS CB C 32.944 0.024 1 161 16 17 LYS CG C 24.848 0.020 1 162 16 17 LYS CD C 28.891 0.020 1 163 16 17 LYS CE C 41.734 0.020 1 164 16 17 LYS N N 123.83 0.020 1 165 17 18 NH2 HN1 H 7.833 0.002 2 166 17 18 NH2 HN2 H 7.288 0.004 2 stop_ save_ save_Assigned_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, complex of peptide dimer with Zn ion' loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Human-amyloid-peptide_1 _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 0 1 ACE CH3 C 24.359 0.020 1 2 0 1 ACE H1 H 2.03 0.003 2 3 0 1 ACE H2 H 2.03 0.003 2 4 0 1 ACE H3 H 2.03 0.003 2 5 1 2 ASP H H 8.414 0.005 1 6 1 2 ASP HA H 4.556 0.006 1 7 1 2 ASP HB2 H 2.701 0.006 2 8 1 2 ASP HB3 H 2.651 0.002 2 9 1 2 ASP CA C 54.513 0.020 1 10 1 2 ASP CB C 41.166 0.008 1 11 1 2 ASP N N 126.92 0.008 1 12 2 3 ALA H H 8.537 0.007 1 13 2 3 ALA HA H 4.220 0.005 1 14 2 3 ALA HB H 1.388 0.003 1 15 2 3 ALA CA C 53.140 0.020 1 16 2 3 ALA CB C 18.923 0.020 1 17 2 3 ALA N N 123.84 0.020 1 18 3 4 GLU H H 8.393 0.009 1 19 3 4 GLU HA H 4.142 0.005 1 20 3 4 GLU HB2 H 1.920 0.004 2 21 3 4 GLU HB3 H 1.920 0.008 2 22 3 4 GLU HG2 H 2.197 0.020 2 23 3 4 GLU HG3 H 2.104 0.020 2 24 3 4 GLU CA C 56.954 0.020 1 25 3 4 GLU CB C 29.793 0.020 1 26 3 4 GLU CG C 36.028 0.020 1 27 3 4 GLU N N 119.47 0.020 1 28 4 5 PHE H H 8.208 0.005 1 29 4 5 PHE HA H 4.541 0.005 1 30 4 5 PHE HB2 H 3.119 0.003 2 31 4 5 PHE HB3 H 3.067 0.003 2 32 4 5 PHE HD1 H 7.212 0.005 3 33 4 5 PHE HD2 H 7.212 0.005 3 34 4 5 PHE HE1 H 7.303 0.008 3 35 4 5 PHE HE2 H 7.303 0.008 3 36 4 5 PHE HZ H 7.255 0.004 1 37 4 5 PHE CA C 58.159 0.020 1 38 4 5 PHE CB C 39.177 0.020 1 39 4 5 PHE CD1 C 131.72 0.020 3 40 4 5 PHE CD2 C 131.72 0.020 3 41 4 5 PHE CE1 C 131.371 0.020 3 42 4 5 PHE CE2 C 131.371 0.020 3 43 4 5 PHE CZ C 129.798 0.020 1 44 4 5 PHE N N 121.12 0.020 1 45 5 6 ARG H H 8.201 0.003 1 46 5 6 ARG HA H 4.201 0.008 1 47 5 6 ARG HB2 H 1.793 0.009 2 48 5 6 ARG HB3 H 1.701 0.009 2 49 5 6 ARG HG2 H 1.577 0.009 2 50 5 6 ARG HG3 H 1.515 0.009 2 51 5 6 ARG HD2 H 3.138 0.006 2 52 5 6 ARG HD3 H 3.138 0.006 2 53 5 6 ARG HE H 7.293 0.006 1 54 5 6 ARG CA C 56.36 0.011 1 55 5 6 ARG CB C 30.663 0.011 1 56 5 6 ARG CG C 27.321 0.011 1 57 5 6 ARG CD C 43.104 0.011 1 58 5 6 ARG N N 123.11 0.011 1 59 6 7 ARG H H 8.39 0.005 1 60 6 7 ARG HA H 4.226 0.007 1 61 6 7 ARG HB2 H 1.852 0.004 2 62 6 7 ARG HB3 H 1.782 0.004 2 63 6 7 ARG HG2 H 1.647 0.006 2 64 6 7 ARG HG3 H 1.577 0.006 2 65 6 7 ARG HD2 H 3.146 0.006 2 66 6 7 ARG HD3 H 3.146 0.006 2 67 6 7 ARG HE H 7.290 0.006 1 68 6 7 ARG CA C 56.112 0.011 1 69 6 7 ARG CB C 30.546 0.011 1 70 6 7 ARG CG C 27.132 0.011 1 71 6 7 ARG CD C 43.14 0.011 1 72 6 7 ARG N N 122.67 0.011 1 73 7 8 ASP H H 8.494 0.004 1 74 7 8 ASP HA H 4.649 0.006 1 75 7 8 ASP HB2 H 2.760 0.004 2 76 7 8 ASP HB3 H 2.701 0.004 2 77 7 8 ASP CA C 54.146 0.020 1 78 7 8 ASP N N 121.31 0.020 1 79 8 9 SER H H 8.454 0.015 1 80 8 9 SER HA H 4.354 0.006 1 81 8 9 SER HB2 H 3.908 0.005 2 82 8 9 SER HB3 H 3.841 0.005 2 83 8 9 SER CA C 58.856 0.020 1 84 8 9 SER CB C 63.447 0.008 1 85 8 9 SER N N 116.90 0.008 1 86 9 10 GLY H H 8.570 0.004 1 87 9 10 GLY HA2 H 4.010 0.006 2 88 9 10 GLY HA3 H 4.010 0.004 2 89 9 10 GLY CA C 44.92 0.020 1 90 9 10 GLY N N 110.80 0.020 1 91 10 11 TYR H H 8.184 0.003 1 92 10 11 TYR HA H 4.754 0.010 1 93 10 11 TYR HB2 H 2.794 0.006 2 94 10 11 TYR HB3 H 2.794 0.005 2 95 10 11 TYR HD1 H 6.982 0.004 3 96 10 11 TYR HD2 H 6.982 0.004 3 97 10 11 TYR HE1 H 6.764 0.007 3 98 10 11 TYR HE2 H 6.764 0.007 3 99 10 11 TYR CA C 57.040 0.020 1 100 10 11 TYR CB C 38.966 0.016 1 101 10 11 TYR CD1 C 132.694 0.020 3 102 10 11 TYR CD2 C 132.694 0.020 3 103 10 11 TYR CE1 C 118.05 0.020 3 104 10 11 TYR CE2 C 118.05 0.020 3 105 10 11 TYR N N 120.23 0.020 1 106 11 12 GLU H H 8.229 0.001 1 107 11 12 GLU HA H 3.994 0.010 1 108 11 12 GLU HB2 H 1.917 0.004 2 109 11 12 GLU HB3 H 1.882 0.004 2 110 11 12 GLU HG2 H 2.204 0.004 2 111 11 12 GLU HG3 H 2.204 0.004 2 112 11 12 GLU CA C 56.372 0.020 1 113 11 12 GLU CB C 29.920 0.020 1 114 11 12 GLU CG C 35.78 0.020 1 115 12 13 VAL H H 7.781 0.016 1 116 12 13 VAL HA H 4.614 0.005 1 117 12 13 VAL HB H 2.192 0.002 1 118 12 13 VAL HG1 H 0.232 0.002 2 119 12 13 VAL HG2 H 0.873 0.003 2 120 12 13 VAL CA C 60.901 0.020 1 121 12 13 VAL CB C 30.679 0.020 1 122 12 13 VAL CG1 C 20.63 0.020 2 123 13 14 HIS H H 8.410 0.008 1 124 13 14 HIS HA H 4.611 0.008 1 125 13 14 HIS HB2 H 3.125 0.002 2 126 13 14 HIS HB3 H 3.125 0.002 2 127 13 14 HIS HD2 H 6.983 0.007 1 128 13 14 HIS HE1 H 7.940 0.005 1 129 13 14 HIS CA C 57.04 0.020 1 130 13 14 HIS CB C 30.249 0.020 1 131 14 15 HIS H H 9.535 0.005 1 132 14 15 HIS HA H 4.611 0.009 1 133 14 15 HIS HB2 H 3.032 0.004 2 134 14 15 HIS HB3 H 3.032 0.006 2 135 14 15 HIS HD2 H 6.969 0.005 1 136 14 15 HIS HE1 H 7.890 0.005 1 137 14 15 HIS CA C 55.962 0.020 1 138 14 15 HIS CB C 30.736 0.020 1 139 15 16 GLN H H 8.794 0.007 1 140 15 16 GLN HA H 4.363 0.004 1 141 15 16 GLN HB2 H 2.119 0.004 2 142 15 16 GLN HB3 H 1.990 0.004 2 143 15 16 GLN HG2 H 2.266 0.007 2 144 15 16 GLN HG3 H 2.200 0.007 2 145 15 16 GLN HE21 H 7.694 0.004 2 146 15 16 GLN HE22 H 7.013 0.004 2 147 15 16 GLN CA C 55.690 0.020 1 148 15 16 GLN CB C 29.436 0.020 1 149 15 16 GLN CG C 33.350 0.020 1 150 16 17 LYS H H 8.742 0.006 1 151 16 17 LYS HA H 4.252 0.004 1 152 16 17 LYS HB2 H 1.839 0.009 2 153 16 17 LYS HB3 H 1.792 0.010 2 154 16 17 LYS HG2 H 1.492 0.004 2 155 16 17 LYS HG3 H 1.443 0.005 2 156 16 17 LYS HD2 H 1.692 0.006 2 157 16 17 LYS HD3 H 1.692 0.006 2 158 16 17 LYS HE2 H 2.999 0.004 2 159 16 17 LYS HE3 H 2.999 0.004 2 160 16 17 LYS CA C 56.293 0.024 1 161 16 17 LYS CB C 32.944 0.024 1 162 16 17 LYS CG C 24.848 0.020 1 163 16 17 LYS CD C 28.891 0.020 1 164 16 17 LYS CE C 41.734 0.020 1 165 16 17 LYS N N 123.83 0.020 1 166 17 18 NH2 HN1 H 7.833 0.002 2 167 17 18 NH2 HN2 H 7.288 0.004 2 stop_ save_