data_19393 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR sequential assignment of Osaka-Mutant Amyloid-beta (A 1-40 E22 ) fibrils ; _BMRB_accession_number 19393 _BMRB_flat_file_name bmr19393.str _Entry_type original _Submission_date 2013-07-29 _Accession_date 2013-07-29 _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 Huber Matthias . . 2 Ovchinnikova Oxana Y. . 3 Schuetz Anne K. . 4 Glockshuber Rudi . . 5 Meier Beat H. . 6 Bockmann Anja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 413 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solid-state NMR sequential assignment of Osaka-mutant amyloid-beta (A1-40 E22) fibrils.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24395155 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huber Matthias . . 2 Ovchinnikova 'Oxana Yu' . . 3 Schutz Anne K. . 4 Glockshuber Rudi . . 5 Meier Beat H. . 6 Bockmann Anja . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . loop_ _Keyword 'Alzheimer's disease' 'amyloid beta' fibrils 'prion structures' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Abeta Fibrils' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Abeta $Abeta 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_Abeta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Abeta _Molecular_mass . _Mol_thiol_state 'not present' _Details ; This alternative numbering was introduced because the molecule assigned is a deletion mutation where residue 22 is deleted. Conventionall, still the wild-type numering is maintained which increases thee rsidue number by one from residie 22 of a continuous numebering. ; ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; DAEFRHDSGYEVHHQKLVFF ADVGSNKGAIIGLMVGGVV ; 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 23 ASP 23 24 VAL 24 25 GLY 25 26 SER 26 27 ASN 27 28 LYS 28 29 GLY 29 30 ALA 30 31 ILE 31 32 ILE 32 33 GLY 33 34 LEU 34 35 MET 35 36 VAL 36 37 GLY 37 38 GLY 38 39 VAL 39 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) 102.56 40 97.50 97.50 5.09e-16 BMRB 15775 APP_C99 102.56 122 97.50 97.50 3.82e-16 BMRB 17159 Amyloid_beta-Peptide 102.56 40 97.50 97.50 5.09e-16 BMRB 17186 Abeta 102.56 40 97.50 97.50 5.09e-16 BMRB 17764 Abeta 102.56 40 97.50 97.50 5.09e-16 BMRB 17793 Abeta(1-42) 102.56 42 97.50 97.50 4.48e-16 BMRB 17794 Abeta(1-42) 102.56 42 97.50 97.50 4.48e-16 BMRB 17795 Abeta(1-40) 102.56 40 97.50 97.50 5.09e-16 BMRB 17796 Abeta40 102.56 40 97.50 97.50 5.09e-16 BMRB 18052 Pyroglutamate_Abeta 94.87 38 97.30 97.30 1.12e-13 BMRB 18127 beta-amyloid 102.56 40 97.50 97.50 5.09e-16 BMRB 18128 beta-amyloid 102.56 40 97.50 97.50 5.09e-16 BMRB 18129 beta-amyloid 102.56 40 97.50 97.50 5.09e-16 BMRB 18131 beta-amyloid 102.56 40 97.50 97.50 5.09e-16 BMRB 19009 beta-amyloid_peptide 102.56 40 97.50 97.50 5.09e-16 BMRB 19309 amyloid_peptide 102.56 40 97.50 97.50 5.09e-16 BMRB 25218 amyloid_peptide 102.56 42 97.50 97.50 4.48e-16 BMRB 25289 amyloid_beta 100.00 39 100.00 100.00 9.08e-18 BMRB 25429 entity 102.56 42 97.50 97.50 4.48e-16 BMRB 26508 amyloid_B 102.56 40 97.50 97.50 5.09e-16 BMRB 26516 amyloid_B 102.56 40 97.50 97.50 5.09e-16 PDB 1AML "The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)" 102.56 40 97.50 97.50 5.09e-16 PDB 1BA4 "The Solution Structure Of Amyloid Beta-Peptide (1-40) In A Water-Micelle Environment. Is The Membrane-Spanning Domain Where We " 102.56 40 97.50 97.50 5.09e-16 PDB 1IYT "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" 102.56 42 97.50 97.50 4.48e-16 PDB 1Z0Q "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" 102.56 42 97.50 97.50 4.48e-16 PDB 2BEG "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" 102.56 42 97.50 97.50 4.48e-16 PDB 2G47 "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)" 102.56 40 97.50 97.50 5.09e-16 PDB 2LFM "A Partially Folded Structure Of Amyloid-Beta(1 40) In An Aqueous Environment" 102.56 40 97.50 97.50 5.09e-16 PDB 2LMN "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Positive Stagger" 102.56 40 97.50 97.50 5.09e-16 PDB 2LMO "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Negative Stagger" 102.56 40 97.50 97.50 5.09e-16 PDB 2LMP "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Positive Stagger" 102.56 40 97.50 97.50 5.09e-16 PDB 2LMQ "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Negative Stagger" 102.56 40 97.50 97.50 5.09e-16 PDB 2LP1 "The Solution Nmr Structure Of The Transmembrane C-Terminal Domain Of The Amyloid Precursor Protein (C99)" 102.56 122 97.50 97.50 3.82e-16 PDB 2M4J "40-residue Beta-amyloid Fibril Derived From Alzheimer's Disease Brain" 102.56 40 97.50 97.50 5.09e-16 PDB 2M9R "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" 102.56 40 97.50 97.50 5.09e-16 PDB 2M9S "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" 102.56 40 97.50 97.50 5.09e-16 PDB 2MVX "Atomic-resolution 3d Structure Of Amyloid-beta Fibrils: The Osaka Mutation" 100.00 39 100.00 100.00 9.08e-18 PDB 2MXU "42-residue Beta Amyloid Fibril" 102.56 42 97.50 97.50 4.48e-16 PDB 2OTK "Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein" 102.56 40 97.50 97.50 5.09e-16 PDB 2WK3 "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-42)" 102.56 42 97.50 97.50 4.48e-16 PDB 3IFN "X-ray Structure Of Amyloid Beta Peptide:antibody (abeta1-40:12a11) Complex" 102.56 40 97.50 97.50 5.09e-16 PDB 4M1C "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Amyloid-beta (1-40)" 102.56 40 97.50 97.50 5.09e-16 PDB 4MVI "Crystal Structure Of An Engineered Lipocalin (anticalin Us7) In Complex With The Alzheimer Amyloid Peptide Abeta(1-40)" 102.56 40 97.50 97.50 5.09e-16 PDB 4MVL "Crystal Structure Of An Engineered Lipocalin (anticalin H1ga) In Complex With The Alzheimer Amyloid Peptide Abeta1-40" 102.56 40 97.50 97.50 5.09e-16 PDB 4NGE "Crystal Structure Of Human Presequence Protease In Complex With Amyloid-beta (1-40)" 102.56 40 97.50 97.50 5.09e-16 PDB 4ONG "Fab Fragment Of 3d6 In Complex With Amyloid Beta 1-40" 102.56 40 97.50 97.50 5.09e-16 DBJ BAA22264 "amyloid precursor protein [Homo sapiens]" 102.56 770 97.50 97.50 2.64e-16 DBJ BAA84580 "amyloid precursor protein [Sus scrofa]" 102.56 770 97.50 97.50 2.64e-16 DBJ BAD51938 "amyloid beta A4 precursor protein [Macaca fascicularis]" 102.56 696 97.50 97.50 2.40e-16 DBJ BAE01907 "unnamed protein product [Macaca fascicularis]" 102.56 751 97.50 97.50 2.58e-16 DBJ BAG10647 "amyloid beta A4 protein precursor [synthetic construct]" 102.56 770 97.50 97.50 2.64e-16 EMBL CAA30050 "amyloid A4 protein [Homo sapiens]" 102.56 751 97.50 97.50 2.58e-16 EMBL CAA31830 "A4 amyloid protein precursor [Homo sapiens]" 102.56 695 97.50 97.50 2.39e-16 EMBL CAA39589 "amyloid precursor protein [Bos taurus]" 102.56 59 97.50 97.50 1.27e-16 EMBL CAA39590 "amyloid precursor protein [Canis lupus familiaris]" 102.56 58 97.50 97.50 1.29e-16 EMBL CAA39591 "amyloid precursor protein [Cavia sp.]" 102.56 58 97.50 97.50 1.29e-16 GB AAA35540 "amyloid protein, partial [Homo sapiens]" 97.44 97 97.37 97.37 6.68e-15 GB AAA36829 "amyloid b-protein precursor [Macaca fascicularis]" 102.56 695 97.50 97.50 2.39e-16 GB AAA51722 "amyloid beta-protein precursor, partial [Homo sapiens]" 102.56 412 97.50 97.50 8.72e-17 GB AAA51726 "beta-amyloid A4, partial [Homo sapiens]" 102.56 264 97.50 97.50 1.63e-16 GB AAA51727 "amyloid-beta protein, partial [Homo sapiens]" 102.56 82 97.50 97.50 1.36e-16 PIR A60045 "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" 102.56 57 97.50 97.50 1.38e-16 PIR D60045 "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" 102.56 57 97.50 97.50 1.38e-16 PIR E60045 "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" 102.56 57 97.50 97.50 1.38e-16 PIR G60045 "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" 102.56 57 97.50 97.50 1.38e-16 PIR PQ0438 "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" 102.56 82 97.50 97.50 1.36e-16 PRF 1303338A "amyloid A4 protein precursor" 102.56 695 97.50 97.50 2.39e-16 PRF 1403400A "amyloid protein A4" 102.56 751 97.50 97.50 2.58e-16 PRF 1405204A "amyloid protein" 102.56 42 97.50 97.50 4.48e-16 PRF 1507304A "beta amyloid peptide precursor" 102.56 412 97.50 97.50 8.72e-17 PRF 1507304B "beta amyloid peptide precursor" 102.56 574 97.50 97.50 1.87e-16 REF NP_000475 "amyloid beta A4 protein isoform a precursor [Homo sapiens]" 102.56 770 97.50 97.50 2.64e-16 REF NP_001006601 "amyloid beta A4 protein isoform APP-770 precursor [Canis lupus familiaris]" 102.56 770 97.50 97.50 2.64e-16 REF NP_001013036 "amyloid beta A4 protein precursor [Pan troglodytes]" 102.56 770 97.50 97.50 2.64e-16 REF NP_001070264 "amyloid beta A4 protein precursor [Bos taurus]" 102.56 695 97.50 97.50 2.39e-16 REF NP_001127014 "amyloid beta A4 protein precursor [Pongo abelii]" 102.56 695 97.50 97.50 2.39e-16 SP P05067 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; AltName: Full=APPI; Short=APP; AltName: Full=Alzheimer disease amylo" 102.56 770 97.50 97.50 2.64e-16 SP P53601 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 102.56 770 97.50 97.50 2.64e-16 SP P79307 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 102.56 770 97.50 97.50 2.64e-16 SP Q28053 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 102.56 59 97.50 97.50 1.27e-16 SP Q28280 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 102.56 58 97.50 97.50 1.29e-16 TPG DAA33655 "TPA: amyloid beta A4 protein [Bos taurus]" 102.56 695 97.50 97.50 2.39e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Abeta 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 $Abeta 'recombinant technology' . Escherichia coli . pRSETA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_UL _Saveframe_category sample _Sample_type fiber _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abeta 40 w/v '[U-100% 13C; U-100% 15N]' H2O 60 w/v 'natural abundance' stop_ save_ save_U13C _Saveframe_category sample _Sample_type fiber _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abeta 40 w/v '[U-100% 13C]' H2O 60 w/v 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CcpNMR _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_850 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $UL save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $U13C save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 0.05 M pH 7 2 pH pressure 1 . atm temperature 280 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 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_13C_shifts_homogeneous_U13C_sample _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $U13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Abeta _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 173.612 0.2 1 2 1 1 ASP CA C 54.207 0.2 1 3 1 1 ASP CB C 40.973 0.2 1 4 1 1 ASP CG C 179.683 0.2 1 5 1 1 ASP N N 37.112 0.2 1 6 2 2 ALA C C 177.803 0.2 1 7 2 2 ALA CA C 51.914 0.2 1 8 2 2 ALA CB C 15.674 0.2 1 9 2 2 ALA N N 117.636 0.2 1 10 3 3 GLU C C 176.542 0.2 1 11 3 3 GLU CA C 62.554 0.2 1 12 3 3 GLU CB C 29.483 0.2 1 13 3 3 GLU CG C 39.212 0.2 1 14 3 3 GLU CD C 183.628 0.2 1 15 3 3 GLU N N 121.939 0.2 1 16 4 4 PHE C C 175.903 0.2 1 17 4 4 PHE CA C 58.141 0.2 1 18 4 4 PHE CB C 41.747 0.2 1 19 4 4 PHE CG C 137.255 0.2 1 20 4 4 PHE CD1 C 132.657 0.2 1 21 4 4 PHE CD2 C 132.657 0.2 1 22 4 4 PHE CE1 C 131.756 0.2 1 23 4 4 PHE CE2 C 131.756 0.2 1 24 4 4 PHE CZ C 128.716 0.2 1 25 4 4 PHE N N 114.566 0.2 1 26 5 5 ARG C C 173.343 0.2 1 27 5 5 ARG CA C 54.687 0.2 1 28 5 5 ARG CB C 33.703 0.2 1 29 5 5 ARG CG C 27.373 0.2 1 30 5 5 ARG CD C 43.8 0.2 1 31 5 5 ARG CZ C 159.6 0.2 1 32 5 5 ARG N N 131.278 0.2 1 33 5 5 ARG NE N 85.08 0.2 1 34 5 5 ARG NH1 N 72.865 0.2 2 35 5 5 ARG NH2 N 70.87 0.2 2 36 6 6 HIS C C 171.838 0.2 1 37 6 6 HIS CA C 51.198 0.2 1 38 6 6 HIS CB C 32.314 0.2 1 39 6 6 HIS CG C 131.487 0.2 1 40 6 6 HIS CD2 C 117.244 0.2 1 41 6 6 HIS CE1 C 137.172 0.2 1 42 6 6 HIS N N 125.75 0.2 1 43 6 6 HIS ND1 N 181.845 0.2 1 44 6 6 HIS NE2 N 174.708 0.2 1 45 7 7 ASP C C 174.252 0.2 1 46 7 7 ASP CA C 52.536 0.2 1 47 7 7 ASP CB C 42.249 0.2 1 48 7 7 ASP CG C 179.943 0.2 1 49 7 7 ASP N N 129.993 0.2 1 50 8 8 SER C C 175.482 0.2 1 51 8 8 SER CA C 55.081 0.2 1 52 8 8 SER CB C 66.29 0.2 1 53 8 8 SER N N 116.203 0.2 1 54 9 9 GLY C C 173.823 0.2 1 55 9 9 GLY CA C 47.209 0.2 1 56 9 9 GLY N N 111.963 0.2 1 57 10 10 TYR C C 172.774 0.2 1 58 10 10 TYR CA C 57.959 0.2 1 59 10 10 TYR CB C 42.099 0.2 1 60 10 10 TYR CD1 C 133.234 0.2 1 61 10 10 TYR CD2 C 133.234 0.2 1 62 10 10 TYR CE1 C 118.471 0.2 1 63 10 10 TYR CE2 C 118.471 0.2 1 64 10 10 TYR CZ C 156.54 0.2 1 65 10 10 TYR N N 124.974 0.2 1 66 11 11 GLU CA C 54.889 0.2 1 67 11 11 GLU CB C 32.307 0.2 1 68 11 11 GLU CG C 38.092 0.2 1 69 11 11 GLU CD C 183.631 0.2 1 70 12 12 VAL C C 175.762 0.2 1 71 12 12 VAL CA C 60.555 0.2 1 72 12 12 VAL CB C 34.899 0.2 1 73 12 12 VAL CG1 C 21.528 0.2 2 74 12 12 VAL CG2 C 21.227 0.2 2 75 12 12 VAL N N 126.012 0.2 1 76 13 13 HIS C C 173.609 0.2 1 77 13 13 HIS CA C 50.444 0.2 1 78 13 13 HIS CB C 33.4 0.2 1 79 13 13 HIS CG C 133.072 0.2 1 80 13 13 HIS CD2 C 113.961 0.2 1 81 13 13 HIS CE1 C 139.891 0.2 1 82 13 13 HIS N N 125.928 0.2 1 83 13 13 HIS ND1 N 191.682 0.2 1 84 13 13 HIS NE2 N 170.029 0.2 1 85 14 14 HIS C C 173.537 0.2 1 86 14 14 HIS CA C 54.918 0.2 1 87 14 14 HIS CB C 31.967 0.2 1 88 14 14 HIS CG C 135.601 0.2 1 89 14 14 HIS CD2 C 118.597 0.2 1 90 14 14 HIS CE1 C 138.435 0.2 1 91 14 14 HIS N N 117.994 0.2 1 92 14 14 HIS NE2 N 171.336 0.2 1 93 15 15 GLN C C 175.215 0.2 1 94 15 15 GLN CA C 54.739 0.2 1 95 15 15 GLN CB C 33.029 0.2 1 96 15 15 GLN CG C 30.551 0.2 1 97 15 15 GLN CD C 176.335 0.2 1 98 15 15 GLN N N 108.738 0.2 1 99 15 15 GLN NE2 N 108.666 0.2 1 100 16 16 LYS C C 174.18 0.2 1 101 16 16 LYS CA C 55.189 0.2 1 102 16 16 LYS CB C 36.672 0.2 1 103 16 16 LYS CG C 25.725 0.2 1 104 16 16 LYS CD C 30.403 0.2 1 105 16 16 LYS CE C 42.113 0.2 1 106 16 16 LYS N N 119.78 0.2 1 107 16 16 LYS NZ N 33.669 0.2 1 108 17 17 LEU C C 175.01 0.2 1 109 17 17 LEU CA C 54.59 0.2 1 110 17 17 LEU CB C 44.697 0.2 1 111 17 17 LEU CG C 30.411 0.2 1 112 17 17 LEU CD1 C 22.752 0.2 2 113 17 17 LEU CD2 C 25.046 0.2 2 114 17 17 LEU N N 127.908 0.2 1 115 18 18 VAL C C 172.818 0.2 1 116 18 18 VAL CA C 61.829 0.2 1 117 18 18 VAL CB C 33.856 0.2 1 118 18 18 VAL CG1 C 22.087 0.2 2 119 18 18 VAL CG2 C 20.226 0.2 2 120 18 18 VAL N N 123.473 0.2 1 121 19 19 PHE C C 174.296 0.2 1 122 19 19 PHE CA C 55.589 0.2 1 123 19 19 PHE CB C 42.482 0.2 1 124 19 19 PHE CG C 142.676 0.2 1 125 19 19 PHE CD1 C 130.88 0.2 3 126 19 19 PHE CD2 C 131.842 0.2 3 127 19 19 PHE CE1 C 131.606 0.2 1 128 19 19 PHE CE2 C 131.606 0.2 1 129 19 19 PHE CZ C 128.895 0.2 1 130 19 19 PHE N N 129.219 0.2 1 131 20 20 PHE C C 170.979 0.2 1 132 20 20 PHE CA C 58.681 0.2 1 133 20 20 PHE CB C 32.908 0.2 1 134 20 20 PHE CG C 142.556 0.2 1 135 20 20 PHE CD1 C 131.436 0.2 3 136 20 20 PHE CD2 C 131.494 0.2 3 137 20 20 PHE CE1 C 134.003 0.2 3 138 20 20 PHE CE2 C 128.53 0.2 3 139 20 20 PHE CZ C 129.131 0.2 1 140 20 20 PHE N N 117.351 0.2 1 141 21 21 ALA C C 177.239 0.2 1 142 21 21 ALA CA C 49.018 0.2 1 143 21 21 ALA CB C 23.136 0.2 1 144 21 21 ALA N N 114.846 0.2 1 145 23 22 ASP C C 175.905 0.2 1 146 23 22 ASP CA C 55.795 0.2 1 147 23 22 ASP CB C 38.714 0.2 1 148 23 22 ASP CG C 182.185 0.2 1 149 23 22 ASP N N 118.088 0.2 1 150 24 23 VAL C C 177.17 0.2 1 151 24 23 VAL CA C 58.434 0.2 1 152 24 23 VAL CB C 36.86 0.2 1 153 24 23 VAL CG1 C 21.952 0.2 2 154 24 23 VAL CG2 C 23.087 0.2 2 155 24 23 VAL N N 118.003 0.2 1 156 25 24 GLY C C 175.552 0.2 1 157 25 24 GLY CA C 48.89 0.2 1 158 25 24 GLY N N 116.687 0.2 1 159 26 25 SER C C 171.404 0.2 1 160 26 25 SER CA C 57.844 0.2 1 161 26 25 SER CB C 66.262 0.2 1 162 26 25 SER N N 113.992 0.2 1 163 27 26 ASN C C 174.458 0.2 1 164 27 26 ASN CA C 52.728 0.2 1 165 27 26 ASN CB C 40.771 0.2 1 166 27 26 ASN CG C 174.421 0.2 1 167 27 26 ASN N N 123.927 0.2 1 168 28 27 LYS C C 174.275 0.2 1 169 28 27 LYS CA C 54.82 0.2 1 170 28 27 LYS CB C 39.452 0.2 1 171 28 27 LYS CG C 25.386 0.2 1 172 28 27 LYS CD C 30.733 0.2 1 173 28 27 LYS CE C 41.812 0.2 1 174 28 27 LYS N N 119.79 0.2 1 175 28 27 LYS NZ N 34.129 0.2 1 176 29 28 GLY C C 171.005 0.2 1 177 29 28 GLY CA C 44.996 0.2 1 178 29 28 GLY N N 109.987 0.2 1 179 30 29 ALA C C 174.895 0.2 1 180 30 29 ALA CA C 50.208 0.2 1 181 30 29 ALA CB C 20.012 0.2 1 182 30 29 ALA N N 130.948 0.2 1 183 31 30 ILE C C 174.453 0.2 1 184 31 30 ILE CA C 57.824 0.2 1 185 31 30 ILE CB C 38.714 0.2 1 186 31 30 ILE CG1 C 27.205 0.2 1 187 31 30 ILE CG2 C 18.497 0.2 1 188 31 30 ILE CD1 C 12.278 0.2 1 189 31 30 ILE N N 123.871 0.2 1 190 32 31 ILE C C 175.788 0.2 1 191 32 31 ILE CA C 58.516 0.2 1 192 32 31 ILE CB C 41.838 0.2 1 193 32 31 ILE CG1 C 27.368 0.2 1 194 32 31 ILE CG2 C 17.193 0.2 1 195 32 31 ILE CD1 C 14.086 0.2 1 196 32 31 ILE N N 125.542 0.2 1 197 33 32 GLY C C 171.568 0.2 1 198 33 32 GLY CA C 48.82 0.2 1 199 33 32 GLY N N 114.261 0.2 1 200 34 33 LEU C C 173.836 0.2 1 201 34 33 LEU CA C 54.108 0.2 1 202 34 33 LEU CB C 45.841 0.2 1 203 34 33 LEU CG C 28.164 0.2 1 204 34 33 LEU CD1 C 24.852 0.2 2 205 34 33 LEU CD2 C 25.552 0.2 2 206 34 33 LEU N N 125.382 0.2 1 207 35 34 MET C C 173.589 0.2 1 208 35 34 MET CA C 53.673 0.2 1 209 35 34 MET CB C 37.256 0.2 1 210 35 34 MET CG C 32.234 0.2 1 211 35 34 MET CE C 18.577 0.2 1 212 35 34 MET N N 125.732 0.2 1 213 36 35 VAL C C 176.217 0.2 1 214 36 35 VAL CA C 58.684 0.2 1 215 36 35 VAL CB C 36.085 0.2 1 216 36 35 VAL CG1 C 21.693 0.2 1 217 36 35 VAL CG2 C 21.693 0.2 1 218 36 35 VAL N N 125.32 0.2 1 219 37 36 GLY C C 173.941 0.2 1 220 37 36 GLY CA C 48.381 0.2 1 221 37 36 GLY N N 117.074 0.2 1 222 38 37 GLY C C 169.835 0.2 1 223 38 37 GLY CA C 44.968 0.2 1 224 38 37 GLY N N 105.537 0.2 1 225 39 38 VAL C C 172.907 0.2 1 226 39 38 VAL CA C 60.602 0.2 1 227 39 38 VAL CB C 36.701 0.2 1 228 39 38 VAL CG1 C 22.986 0.2 2 229 39 38 VAL CG2 C 22.265 0.2 2 230 39 38 VAL N N 118.44 0.2 1 231 40 39 VAL C C 179.167 0.2 1 232 40 39 VAL CA C 59.952 0.2 1 233 40 39 VAL CB C 33.478 0.2 1 234 40 39 VAL CG1 C 20.263 0.2 2 235 40 39 VAL CG2 C 21.764 0.2 2 236 40 39 VAL N N 128.052 0.2 1 stop_ save_ save_major_polymorph_-_UL_sample _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' stop_ loop_ _Sample_label $UL stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Abeta _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 173.612 0.2 1 2 1 1 ASP CA C 54.207 0.2 1 3 1 1 ASP CB C 40.973 0.2 1 4 1 1 ASP CG C 179.683 0.2 1 5 1 1 ASP N N 37.112 0.2 1 6 2 2 ALA C C 177.803 0.2 1 7 2 2 ALA CA C 51.914 0.2 1 8 2 2 ALA CB C 15.674 0.2 1 9 2 2 ALA N N 117.636 0.2 1 10 3 3 GLU C C 176.542 0.2 1 11 3 3 GLU CA C 62.554 0.2 1 12 3 3 GLU CB C 29.483 0.2 1 13 3 3 GLU CG C 39.212 0.2 1 14 3 3 GLU CD C 183.628 0.2 1 15 3 3 GLU N N 121.939 0.2 1 16 4 4 PHE C C 175.903 0.2 1 17 4 4 PHE CA C 58.141 0.2 1 18 4 4 PHE CB C 41.747 0.2 1 19 4 4 PHE CG C 137.255 0.2 1 20 4 4 PHE CD1 C 132.657 0.2 1 21 4 4 PHE CD2 C 132.657 0.2 1 22 4 4 PHE CE1 C 131.756 0.2 1 23 4 4 PHE CE2 C 131.756 0.2 1 24 4 4 PHE CZ C 128.716 0.2 1 25 4 4 PHE N N 114.566 0.2 1 26 5 5 ARG C C 173.343 0.2 1 27 5 5 ARG CA C 54.687 0.2 1 28 5 5 ARG CB C 33.703 0.2 1 29 5 5 ARG CG C 27.373 0.2 1 30 5 5 ARG CD C 43.8 0.2 1 31 5 5 ARG CZ C 159.6 0.2 1 32 5 5 ARG N N 131.278 0.2 1 33 5 5 ARG NE N 85.08 0.2 1 34 5 5 ARG NH1 N 72.865 0.2 2 35 5 5 ARG NH2 N 70.87 0.2 2 36 6 6 HIS C C 171.838 0.2 1 37 6 6 HIS CA C 51.198 0.2 1 38 6 6 HIS CB C 32.314 0.2 1 39 6 6 HIS CG C 131.487 0.2 1 40 6 6 HIS CD2 C 117.244 0.2 1 41 6 6 HIS CE1 C 137.172 0.2 1 42 6 6 HIS N N 125.75 0.2 1 43 6 6 HIS ND1 N 181.845 0.2 1 44 6 6 HIS NE2 N 174.708 0.2 1 45 7 7 ASP C C 174.252 0.2 1 46 7 7 ASP CA C 52.536 0.2 1 47 7 7 ASP CB C 42.249 0.2 1 48 7 7 ASP CG C 179.943 0.2 1 49 7 7 ASP N N 129.993 0.2 1 50 8 8 SER C C 175.482 0.2 1 51 8 8 SER CA C 55.081 0.2 1 52 8 8 SER CB C 66.29 0.2 1 53 8 8 SER N N 116.203 0.2 1 54 9 9 GLY C C 173.823 0.2 1 55 9 9 GLY CA C 47.209 0.2 1 56 9 9 GLY N N 111.963 0.2 1 57 10 10 TYR C C 172.774 0.2 1 58 10 10 TYR CA C 57.959 0.2 1 59 10 10 TYR CB C 42.099 0.2 1 60 10 10 TYR CD1 C 133.234 0.2 1 61 10 10 TYR CD2 C 133.234 0.2 1 62 10 10 TYR CE1 C 118.471 0.2 1 63 10 10 TYR CE2 C 118.471 0.2 1 64 10 10 TYR CZ C 156.54 0.2 1 65 10 10 TYR N N 124.974 0.2 1 66 11 11 GLU CA C 54.889 0.2 1 67 11 11 GLU CB C 32.307 0.2 1 68 11 11 GLU CG C 38.092 0.2 1 69 11 11 GLU CD C 183.631 0.2 1 70 12 12 VAL C C 175.762 0.2 1 71 12 12 VAL CA C 60.555 0.2 1 72 12 12 VAL CB C 34.899 0.2 1 73 12 12 VAL CG1 C 21.528 0.2 2 74 12 12 VAL CG2 C 21.227 0.2 2 75 12 12 VAL N N 126.012 0.2 1 76 13 13 HIS C C 173.609 0.2 1 77 13 13 HIS CA C 50.444 0.2 1 78 13 13 HIS CB C 33.4 0.2 1 79 13 13 HIS CG C 133.072 0.2 1 80 13 13 HIS CD2 C 113.961 0.2 1 81 13 13 HIS CE1 C 139.891 0.2 1 82 13 13 HIS N N 125.928 0.2 1 83 13 13 HIS ND1 N 191.682 0.2 1 84 13 13 HIS NE2 N 170.029 0.2 1 85 14 14 HIS C C 173.537 0.2 1 86 14 14 HIS CA C 54.918 0.2 1 87 14 14 HIS CB C 31.967 0.2 1 88 14 14 HIS CG C 135.601 0.2 1 89 14 14 HIS CD2 C 118.597 0.2 1 90 14 14 HIS CE1 C 138.435 0.2 1 91 14 14 HIS N N 117.994 0.2 1 92 14 14 HIS NE2 N 171.336 0.2 1 93 15 15 GLN C C 175.215 0.2 1 94 15 15 GLN CA C 54.739 0.2 1 95 15 15 GLN CB C 33.029 0.2 1 96 15 15 GLN CG C 30.551 0.2 1 97 15 15 GLN CD C 176.335 0.2 1 98 15 15 GLN N N 108.738 0.2 1 99 15 15 GLN NE2 N 108.666 0.2 1 100 16 16 LYS C C 174.18 0.2 1 101 16 16 LYS CA C 55.189 0.2 1 102 16 16 LYS CB C 36.672 0.2 1 103 16 16 LYS CG C 25.725 0.2 1 104 16 16 LYS CD C 30.403 0.2 1 105 16 16 LYS CE C 42.113 0.2 1 106 16 16 LYS N N 119.78 0.2 1 107 16 16 LYS NZ N 33.669 0.2 1 108 17 17 LEU C C 175.01 0.2 1 109 17 17 LEU CA C 54.59 0.2 1 110 17 17 LEU CB C 44.697 0.2 1 111 17 17 LEU CG C 30.411 0.2 1 112 17 17 LEU CD1 C 22.752 0.2 2 113 17 17 LEU CD2 C 25.046 0.2 2 114 17 17 LEU N N 127.908 0.2 1 115 18 18 VAL C C 172.818 0.2 1 116 18 18 VAL CA C 61.829 0.2 1 117 18 18 VAL CB C 33.856 0.2 1 118 18 18 VAL CG1 C 22.087 0.2 2 119 18 18 VAL CG2 C 20.226 0.2 2 120 18 18 VAL N N 123.473 0.2 1 121 19 19 PHE C C 174.296 0.2 1 122 19 19 PHE CA C 55.589 0.2 1 123 19 19 PHE CB C 42.482 0.2 1 124 19 19 PHE CG C 142.676 0.2 1 125 19 19 PHE CD1 C 130.88 0.2 3 126 19 19 PHE CD2 C 131.842 0.2 3 127 19 19 PHE CE1 C 131.606 0.2 1 128 19 19 PHE CE2 C 131.606 0.2 1 129 19 19 PHE CZ C 128.895 0.2 1 130 19 19 PHE N N 129.219 0.2 1 131 20 20 PHE C C 170.979 0.2 1 132 20 20 PHE CA C 58.681 0.2 1 133 20 20 PHE CB C 32.908 0.2 1 134 20 20 PHE CG C 142.556 0.2 1 135 20 20 PHE CD1 C 131.436 0.2 3 136 20 20 PHE CD2 C 131.494 0.2 3 137 20 20 PHE CE1 C 134.003 0.2 3 138 20 20 PHE CE2 C 128.53 0.2 3 139 20 20 PHE CZ C 129.131 0.2 1 140 20 20 PHE N N 117.351 0.2 1 141 21 21 ALA C C 177.239 0.2 1 142 21 21 ALA CA C 49.018 0.2 1 143 21 21 ALA CB C 23.136 0.2 1 144 21 21 ALA N N 114.846 0.2 1 145 23 22 ASP C C 175.905 0.2 1 146 23 22 ASP CA C 55.795 0.2 1 147 23 22 ASP CB C 38.714 0.2 1 148 23 22 ASP CG C 182.185 0.2 1 149 23 22 ASP N N 118.088 0.2 1 150 24 23 VAL C C 177.17 0.2 1 151 24 23 VAL CA C 58.434 0.2 1 152 24 23 VAL CB C 36.86 0.2 1 153 24 23 VAL CG1 C 21.952 0.2 2 154 24 23 VAL CG2 C 23.087 0.2 2 155 24 23 VAL N N 118.003 0.2 1 156 25 24 GLY C C 175.552 0.2 1 157 25 24 GLY CA C 48.89 0.2 1 158 25 24 GLY N N 116.687 0.2 1 159 26 25 SER C C 171.404 0.2 1 160 26 25 SER CA C 57.844 0.2 1 161 26 25 SER CB C 66.262 0.2 1 162 26 25 SER N N 113.992 0.2 1 163 27 26 ASN C C 174.458 0.2 1 164 27 26 ASN CA C 52.728 0.2 1 165 27 26 ASN CB C 40.771 0.2 1 166 27 26 ASN CG C 174.421 0.2 1 167 27 26 ASN N N 123.927 0.2 1 168 28 27 LYS C C 174.275 0.2 1 169 28 27 LYS CA C 54.82 0.2 1 170 28 27 LYS CB C 39.452 0.2 1 171 28 27 LYS CG C 25.386 0.2 1 172 28 27 LYS CD C 30.733 0.2 1 173 28 27 LYS CE C 41.812 0.2 1 174 28 27 LYS N N 119.79 0.2 1 175 28 27 LYS NZ N 34.129 0.2 1 176 29 28 GLY C C 171.005 0.2 1 177 29 28 GLY CA C 44.996 0.2 1 178 29 28 GLY N N 109.987 0.2 1 179 30 29 ALA C C 174.895 0.2 1 180 30 29 ALA CA C 50.208 0.2 1 181 30 29 ALA CB C 20.012 0.2 1 182 30 29 ALA N N 130.948 0.2 1 183 31 30 ILE C C 174.453 0.2 1 184 31 30 ILE CA C 57.824 0.2 1 185 31 30 ILE CB C 38.714 0.2 1 186 31 30 ILE CG1 C 27.205 0.2 1 187 31 30 ILE CG2 C 18.497 0.2 1 188 31 30 ILE CD1 C 12.278 0.2 1 189 31 30 ILE N N 123.871 0.2 1 190 32 31 ILE C C 175.788 0.2 1 191 32 31 ILE CA C 58.516 0.2 1 192 32 31 ILE CB C 41.838 0.2 1 193 32 31 ILE CG1 C 27.368 0.2 1 194 32 31 ILE CG2 C 17.193 0.2 1 195 32 31 ILE CD1 C 14.086 0.2 1 196 32 31 ILE N N 125.542 0.2 1 197 33 32 GLY C C 171.568 0.2 1 198 33 32 GLY CA C 48.82 0.2 1 199 33 32 GLY N N 114.261 0.2 1 200 34 33 LEU C C 173.836 0.2 1 201 34 33 LEU CA C 54.108 0.2 1 202 34 33 LEU CB C 45.841 0.2 1 203 34 33 LEU CG C 28.164 0.2 1 204 34 33 LEU CD1 C 24.852 0.2 2 205 34 33 LEU CD2 C 25.552 0.2 2 206 34 33 LEU N N 125.382 0.2 1 207 35 34 MET C C 173.589 0.2 1 208 35 34 MET CA C 53.673 0.2 1 209 35 34 MET CB C 37.256 0.2 1 210 35 34 MET CG C 32.234 0.2 1 211 35 34 MET CE C 18.577 0.2 1 212 35 34 MET N N 125.732 0.2 1 213 36 35 VAL C C 176.217 0.2 1 214 36 35 VAL CA C 58.684 0.2 1 215 36 35 VAL CB C 36.085 0.2 1 216 36 35 VAL CG1 C 21.693 0.2 1 217 36 35 VAL CG2 C 21.693 0.2 1 218 36 35 VAL N N 125.32 0.2 1 219 37 36 GLY C C 173.941 0.2 1 220 37 36 GLY CA C 48.381 0.2 1 221 37 36 GLY N N 117.074 0.2 1 222 38 37 GLY C C 169.835 0.2 1 223 38 37 GLY CA C 44.968 0.2 1 224 38 37 GLY N N 105.537 0.2 1 225 39 38 VAL C C 172.907 0.2 1 226 39 38 VAL CA C 60.602 0.2 1 227 39 38 VAL CB C 36.701 0.2 1 228 39 38 VAL CG1 C 22.986 0.2 2 229 39 38 VAL CG2 C 22.265 0.2 2 230 39 38 VAL N N 118.44 0.2 1 231 40 39 VAL C C 179.167 0.2 1 232 40 39 VAL CA C 59.952 0.2 1 233 40 39 VAL CB C 33.478 0.2 1 234 40 39 VAL CG1 C 20.263 0.2 2 235 40 39 VAL CG2 C 21.764 0.2 2 236 40 39 VAL N N 128.052 0.2 1 stop_ save_ save_minor_polymorph_-_UL_sample _Saveframe_category assigned_chemical_shifts _Details 'only shifts different from major polymorph' loop_ _Experiment_label '3D HNCACB' stop_ loop_ _Sample_label $UL stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Abeta _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 12 12 VAL CA C 55.725 0.2 1 2 12 12 VAL CB C 30.753 0.2 1 3 13 13 HIS C C 173.387 0.2 1 4 13 13 HIS CA C 53.631 0.2 1 5 13 13 HIS CB C 31.352 0.2 1 6 14 14 HIS C C 174.606 0.2 1 7 14 14 HIS CA C 60.145 0.2 1 8 14 14 HIS CB C 24.013 0.2 1 9 14 14 HIS CD2 C 118.762 0.2 1 10 14 14 HIS CE1 C 136.232 0.2 1 11 24 23 VAL C C 176.107 0.2 1 12 24 23 VAL CA C 58.089 0.2 1 13 24 23 VAL CB C 36.605 0.2 1 14 24 23 VAL CG2 C 22.157 0.2 1 15 24 23 VAL CG1 C 22.157 0.2 1 16 25 24 GLY C C 174.45 0.2 1 17 26 25 SER C C 173.395 0.2 1 18 26 25 SER CA C 55.93 0.2 1 19 26 25 SER CB C 64.476 0.2 1 20 27 26 ASN C C 173.453 0.2 1 21 27 26 ASN CA C 55.732 0.2 1 22 27 26 ASN CB C 43.374 0.2 1 23 28 27 LYS C C 174.857 0.2 1 24 28 27 LYS CA C 55.89 0.2 1 25 28 27 LYS CB C 34.786 0.2 1 26 29 28 GLY C C 171.947 0.2 1 27 29 28 GLY CA C 43.982 0.2 1 28 29 28 GLY N N 108.918 0.2 1 29 30 29 ALA C C 175.872 0.2 1 30 30 29 ALA CA C 50.529 0.2 1 31 30 29 ALA CB C 21.597 0.2 1 32 30 29 ALA N N 127.317 0.2 1 33 31 30 ILE C C 174.302 0.2 1 34 31 30 ILE CA C 60.705 0.2 1 35 31 30 ILE CB C 40.118 0.2 1 36 31 30 ILE CG1 C 27.265 0.2 1 37 31 30 ILE CG2 C 18.083 0.2 1 38 31 30 ILE CD1 C 14.643 0.2 1 39 31 30 ILE N N 124.532 0.2 1 40 34 33 LEU CA C 53.928 0.2 1 41 34 33 LEU CB C 47.34 0.2 1 42 34 33 LEU CG C 28.032 0.2 1 stop_ save_