data_25289 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Atomic-resolution 3D structure of amyloid-beta fibrils: the Osaka mutation ; _BMRB_accession_number 25289 _BMRB_flat_file_name bmr25289.str _Entry_type original _Submission_date 2014-10-17 _Accession_date 2014-10-17 _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 Schuetz Anne K. . 2 Vagt Toni . . 3 Huber Matthias . . 4 Ovchinnikova Oxana Y. . 5 Cadalbert Riccardo . . 6 Wall Joseph . . 7 Guentert Peter . . 8 Bockmann Anja . . 9 Glockshuber Rudi . . 10 Meier Beat H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 477 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-25 update BMRB 'update entry citation' 2014-11-24 original author 'original release' stop_ _Original_release_date 2015-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Atomic-Resolution Three-Dimensional Structure of Amyloid beta Fibrils Bearing the Osaka Mutation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25395337 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schuetz Anne K. . 2 Vagt Toni . . 3 Huber Matthias . . 4 Ovchinnikova Oxana Y. . 5 Cadalbert Riccardo . . 6 Wall Joseph . . 7 Guentert Peter . . 8 Bockmann Anja . . 9 Glockshuber Rudi . . 10 Meier Beat H. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 54 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 331 _Page_last 335 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'amyloid-beta fibrils: the Osaka mutation' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $amyloid_beta entity_2 $amyloid_beta entity_3 $amyloid_beta entity_4 $amyloid_beta entity_5 $amyloid_beta entity_6 $amyloid_beta entity_7 $amyloid_beta entity_8 $amyloid_beta entity_9 $amyloid_beta entity_10 $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 4206.777 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; DAEFRHDSGYEVHHQKLVFF ADVGSNKGAIIGLMVGGVV ; 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 ASP 23 VAL 24 GLY 25 SER 26 ASN 27 LYS 28 GLY 29 ALA 30 ILE 31 ILE 32 GLY 33 LEU 34 MET 35 VAL 36 GLY 37 GLY 38 VAL 39 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 5.23e-16 BMRB 15775 APP_C99 102.56 122 97.50 97.50 3.93e-16 BMRB 17159 Amyloid_beta-Peptide 102.56 40 97.50 97.50 5.23e-16 BMRB 17186 Abeta 102.56 40 97.50 97.50 5.23e-16 BMRB 17764 Abeta 102.56 40 97.50 97.50 5.23e-16 BMRB 17793 Abeta(1-42) 102.56 42 97.50 97.50 4.60e-16 BMRB 17794 Abeta(1-42) 102.56 42 97.50 97.50 4.60e-16 BMRB 17795 Abeta(1-40) 102.56 40 97.50 97.50 5.23e-16 BMRB 17796 Abeta40 102.56 40 97.50 97.50 5.23e-16 BMRB 18052 Pyroglutamate_Abeta 94.87 38 97.30 97.30 1.15e-13 BMRB 18127 beta-amyloid 102.56 40 97.50 97.50 5.23e-16 BMRB 18128 beta-amyloid 102.56 40 97.50 97.50 5.23e-16 BMRB 18129 beta-amyloid 102.56 40 97.50 97.50 5.23e-16 BMRB 18131 beta-amyloid 102.56 40 97.50 97.50 5.23e-16 BMRB 19009 beta-amyloid_peptide 102.56 40 97.50 97.50 5.23e-16 BMRB 19309 amyloid_peptide 102.56 40 97.50 97.50 5.23e-16 BMRB 19393 Abeta 100.00 39 100.00 100.00 9.32e-18 BMRB 25218 amyloid_peptide 102.56 42 97.50 97.50 4.60e-16 BMRB 25429 entity 102.56 42 97.50 97.50 4.60e-16 BMRB 26508 amyloid_B 102.56 40 97.50 97.50 5.23e-16 BMRB 26516 amyloid_B 102.56 40 97.50 97.50 5.23e-16 PDB 1AML "The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)" 102.56 40 97.50 97.50 5.23e-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 5.23e-16 PDB 1IYT "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" 102.56 42 97.50 97.50 4.60e-16 PDB 1Z0Q "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" 102.56 42 97.50 97.50 4.60e-16 PDB 2BEG "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" 102.56 42 97.50 97.50 4.60e-16 PDB 2G47 "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)" 102.56 40 97.50 97.50 5.23e-16 PDB 2LFM "A Partially Folded Structure Of Amyloid-Beta(1 40) In An Aqueous Environment" 102.56 40 97.50 97.50 5.23e-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 5.23e-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 5.23e-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 5.23e-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 5.23e-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 3.93e-16 PDB 2M4J "40-residue Beta-amyloid Fibril Derived From Alzheimer's Disease Brain" 102.56 40 97.50 97.50 5.23e-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 5.23e-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 5.23e-16 PDB 2MVX "Atomic-resolution 3d Structure Of Amyloid-beta Fibrils: The Osaka Mutation" 100.00 39 100.00 100.00 9.32e-18 PDB 2MXU "42-residue Beta Amyloid Fibril" 102.56 42 97.50 97.50 4.60e-16 PDB 2OTK "Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein" 102.56 40 97.50 97.50 5.23e-16 PDB 2WK3 "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-42)" 102.56 42 97.50 97.50 4.60e-16 PDB 3IFN "X-ray Structure Of Amyloid Beta Peptide:antibody (abeta1-40:12a11) Complex" 102.56 40 97.50 97.50 5.23e-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 5.23e-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 5.23e-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 5.23e-16 PDB 4NGE "Crystal Structure Of Human Presequence Protease In Complex With Amyloid-beta (1-40)" 102.56 40 97.50 97.50 5.23e-16 PDB 4ONG "Fab Fragment Of 3d6 In Complex With Amyloid Beta 1-40" 102.56 40 97.50 97.50 5.23e-16 DBJ BAA22264 "amyloid precursor protein [Homo sapiens]" 102.56 770 97.50 97.50 2.71e-16 DBJ BAA84580 "amyloid precursor protein [Sus scrofa]" 102.56 770 97.50 97.50 2.71e-16 DBJ BAD51938 "amyloid beta A4 precursor protein [Macaca fascicularis]" 102.56 696 97.50 97.50 2.46e-16 DBJ BAE01907 "unnamed protein product [Macaca fascicularis]" 102.56 751 97.50 97.50 2.65e-16 DBJ BAG10647 "amyloid beta A4 protein precursor [synthetic construct]" 102.56 770 97.50 97.50 2.71e-16 EMBL CAA30050 "amyloid A4 protein [Homo sapiens]" 102.56 751 97.50 97.50 2.65e-16 EMBL CAA31830 "A4 amyloid protein precursor [Homo sapiens]" 102.56 695 97.50 97.50 2.46e-16 EMBL CAA39589 "amyloid precursor protein [Bos taurus]" 102.56 59 97.50 97.50 1.31e-16 EMBL CAA39590 "amyloid precursor protein [Canis lupus familiaris]" 102.56 58 97.50 97.50 1.32e-16 EMBL CAA39591 "amyloid precursor protein [Cavia sp.]" 102.56 58 97.50 97.50 1.32e-16 GB AAA35540 "amyloid protein, partial [Homo sapiens]" 97.44 97 97.37 97.37 6.86e-15 GB AAA36829 "amyloid b-protein precursor [Macaca fascicularis]" 102.56 695 97.50 97.50 2.46e-16 GB AAA51722 "amyloid beta-protein precursor, partial [Homo sapiens]" 102.56 412 97.50 97.50 8.95e-17 GB AAA51726 "beta-amyloid A4, partial [Homo sapiens]" 102.56 264 97.50 97.50 1.67e-16 GB AAA51727 "amyloid-beta protein, partial [Homo sapiens]" 102.56 82 97.50 97.50 1.40e-16 PIR A60045 "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" 102.56 57 97.50 97.50 1.41e-16 PIR D60045 "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" 102.56 57 97.50 97.50 1.41e-16 PIR E60045 "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" 102.56 57 97.50 97.50 1.41e-16 PIR G60045 "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" 102.56 57 97.50 97.50 1.41e-16 PIR PQ0438 "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" 102.56 82 97.50 97.50 1.40e-16 PRF 1303338A "amyloid A4 protein precursor" 102.56 695 97.50 97.50 2.46e-16 PRF 1403400A "amyloid protein A4" 102.56 751 97.50 97.50 2.65e-16 PRF 1405204A "amyloid protein" 102.56 42 97.50 97.50 4.60e-16 PRF 1507304A "beta amyloid peptide precursor" 102.56 412 97.50 97.50 8.95e-17 PRF 1507304B "beta amyloid peptide precursor" 102.56 574 97.50 97.50 1.92e-16 REF NP_000475 "amyloid beta A4 protein isoform a precursor [Homo sapiens]" 102.56 770 97.50 97.50 2.71e-16 REF NP_001006601 "amyloid beta A4 protein isoform APP-770 precursor [Canis lupus familiaris]" 102.56 770 97.50 97.50 2.71e-16 REF NP_001013036 "amyloid beta A4 protein precursor [Pan troglodytes]" 102.56 770 97.50 97.50 2.71e-16 REF NP_001070264 "amyloid beta A4 protein precursor [Bos taurus]" 102.56 695 97.50 97.50 2.46e-16 REF NP_001127014 "amyloid beta A4 protein precursor [Pongo abelii]" 102.56 695 97.50 97.50 2.46e-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 2.71e-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 2.71e-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 2.71e-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 1.31e-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 1.32e-16 TPG DAA33655 "TPA: amyloid beta A4 protein [Bos taurus]" 102.56 695 97.50 97.50 2.46e-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 $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 _Variant _Vector_name $amyloid_beta 'recombinant technology' . Escherichia coli BL21 DE3 'pET T7' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_uniform_13C15N _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $amyloid_beta 15 mg '[U-100% 13C; U-100% 15N]' stop_ save_ save_uniform_13C _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $amyloid_beta 15 mg '[U-100% 13C]' stop_ save_ save_mixed_13C-15N _Saveframe_category sample _Sample_type solid _Details 'Selectively 13C and 15N labeled monomers were mixed before fibrillation in a 1/1 ratio.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $amyloid_beta 15 mg '[U-100% 13C; U-100% 15N]' stop_ save_ save_2-13C-glucose _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $amyloid_beta 15 mg '[U-100% 2-13C-glucose; U-100% 15N]' stop_ save_ save_diluted _Saveframe_category sample _Sample_type solid _Details 'Selectively [13C,15N} and natural abundance monomers were mixed before fibrillation in a 1/4 ratio.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $amyloid_beta 15 mg '[U-100% 13C; U-100% 15N]/natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.9.6 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_850_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details ; widebore magnet Bruker triple resonance 3.2 mm MAS probe ; save_ ############################# # NMR applied experiments # ############################# save_NCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name NCA _Sample_label $uniform_13C15N save_ save_NCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name NCO _Sample_label $uniform_13C15N save_ save_DARR_15_ms_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 15 ms' _Sample_label $uniform_13C save_ save_PAIN_6_ms_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAIN 6 ms' _Sample_label $uniform_13C15N save_ save_PAIN_6_ms_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAIN 6 ms' _Sample_label $mixed_13C-15N save_ save_DARR_400_ms_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 400 ms' _Sample_label $uniform_13C save_ save_DARR_400_ms_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 400 ms' _Sample_label $diluted save_ save_PAR_8_ms_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAR 8 ms' _Sample_label $uniform_13C save_ save_PAR_8_ms_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAR 8 ms' _Sample_label $diluted save_ save_CHHC_500_us_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'CHHC 500 us' _Sample_label $uniform_13C save_ save_CHHC_500_us_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'CHHC 500 us' _Sample_label $diluted save_ save_PDSD_4_s_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'PDSD 4 s' _Sample_label $2-13C-glucose 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 . M pH 7 . 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_chemical_shift_uniform_13C15N _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNMR stop_ loop_ _Experiment_label NCA NCO 'PAIN 6 ms' stop_ loop_ _Sample_label $uniform_13C15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_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 1 1 ASP C C 173.601 0.20 1 2 1 1 ASP CA C 54.174 0.20 1 3 1 1 ASP CB C 40.915 0.20 1 4 1 1 ASP CG C 179.615 0.20 1 5 1 1 ASP N N 37.421 0.20 1 6 2 2 ALA C C 177.737 0.20 1 7 2 2 ALA CA C 51.880 0.20 1 8 2 2 ALA CB C 15.692 0.20 1 9 2 2 ALA N N 118.014 0.20 1 10 3 3 GLU C C 176.622 0.20 1 11 3 3 GLU CA C 62.504 0.20 1 12 3 3 GLU CB C 29.623 0.20 1 13 3 3 GLU CG C 39.104 0.20 1 14 3 3 GLU CD C 183.635 0.20 1 15 3 3 GLU N N 121.987 0.20 1 16 4 4 PHE C C 175.867 0.20 1 17 4 4 PHE CA C 57.984 0.20 1 18 4 4 PHE CB C 41.700 0.20 1 19 4 4 PHE CG C 137.488 0.20 1 20 4 4 PHE CD1 C 133.089 0.20 3 21 4 4 PHE CE1 C 131.573 0.20 3 22 4 4 PHE CZ C 128.840 0.20 1 23 4 4 PHE N N 114.820 0.20 1 24 5 5 ARG C C 173.318 0.20 1 25 5 5 ARG CA C 54.636 0.20 1 26 5 5 ARG CB C 33.723 0.20 1 27 5 5 ARG CG C 27.366 0.20 1 28 5 5 ARG CD C 43.795 0.20 1 29 5 5 ARG CZ C 159.541 0.20 1 30 5 5 ARG N N 132.201 0.20 1 31 5 5 ARG NE N 86.247 0.20 1 32 6 6 HIS C C 171.847 0.20 1 33 6 6 HIS CA C 51.169 0.20 1 34 6 6 HIS CB C 32.337 0.20 1 35 6 6 HIS CG C 131.413 0.20 1 36 6 6 HIS CD2 C 117.236 0.20 1 37 6 6 HIS CE1 C 137.079 0.20 1 38 6 6 HIS N N 126.106 0.20 1 39 6 6 HIS ND1 N 175.541 0.20 1 40 6 6 HIS NE2 N 182.448 0.20 1 41 7 7 ASP C C 173.950 0.20 1 42 7 7 ASP CA C 52.423 0.20 1 43 7 7 ASP CB C 42.024 0.20 1 44 7 7 ASP CG C 180.007 0.20 1 45 7 7 ASP N N 129.834 0.20 1 46 8 8 SER C C 175.357 0.20 1 47 8 8 SER CA C 55.033 0.20 1 48 8 8 SER CB C 66.184 0.20 1 49 8 8 SER N N 116.727 0.20 1 50 9 9 GLY C C 173.834 0.20 1 51 9 9 GLY CA C 47.196 0.20 1 52 9 9 GLY N N 112.188 0.20 1 53 10 10 TYR C C 172.647 0.20 1 54 10 10 TYR CA C 58.031 0.20 1 55 10 10 TYR CB C 42.069 0.20 1 56 10 10 TYR CD1 C 133.269 0.20 3 57 10 10 TYR CE1 C 118.435 0.20 3 58 10 10 TYR CZ C 156.561 0.20 1 59 10 10 TYR N N 126.552 0.20 1 60 11 11 GLU CA C 54.828 0.20 1 61 11 11 GLU CB C 32.332 0.20 1 62 11 11 GLU CG C 38.077 0.20 1 63 11 11 GLU CD C 183.706 0.20 1 64 11 11 GLU N N 130.897 0.20 1 65 12 12 VAL C C 175.777 0.20 1 66 12 12 VAL CA C 60.552 0.20 1 67 12 12 VAL CB C 34.866 0.20 1 68 12 12 VAL CG1 C 21.287 0.20 2 69 12 12 VAL CG2 C 21.636 0.20 2 70 12 12 VAL N N 126.150 0.20 1 71 13 13 HIS C C 173.570 0.20 1 72 13 13 HIS CA C 50.444 0.20 1 73 13 13 HIS CB C 33.390 0.20 1 74 13 13 HIS CG C 133.014 0.20 1 75 13 13 HIS CD2 C 113.907 0.20 1 76 13 13 HIS CE1 C 139.890 0.20 1 77 13 13 HIS N N 125.956 0.20 1 78 13 13 HIS ND1 N 191.995 0.20 1 79 13 13 HIS NE2 N 170.461 0.20 1 80 14 14 HIS C C 173.557 0.20 1 81 14 14 HIS CA C 54.898 0.20 1 82 14 14 HIS CB C 31.969 0.20 1 83 14 14 HIS CG C 135.867 0.20 1 84 14 14 HIS CD2 C 118.277 0.20 1 85 14 14 HIS CE1 C 138.211 0.20 1 86 14 14 HIS N N 118.068 0.20 1 87 15 15 GLN C C 175.161 0.20 1 88 15 15 GLN CA C 54.735 0.20 1 89 15 15 GLN CB C 33.033 0.20 1 90 15 15 GLN CG C 30.555 0.20 1 91 15 15 GLN CD C 176.363 0.20 1 92 15 15 GLN N N 108.832 0.20 1 93 15 15 GLN NE2 N 108.865 0.20 1 94 16 16 LYS C C 174.135 0.20 1 95 16 16 LYS CA C 55.161 0.20 1 96 16 16 LYS CB C 36.677 0.20 1 97 16 16 LYS CG C 25.731 0.20 1 98 16 16 LYS CD C 30.434 0.20 1 99 16 16 LYS CE C 42.115 0.20 1 100 16 16 LYS N N 120.134 0.20 1 101 16 16 LYS NZ N 34.330 0.20 1 102 17 17 LEU C C 174.949 0.20 1 103 17 17 LEU CA C 54.624 0.20 1 104 17 17 LEU CB C 44.696 0.20 1 105 17 17 LEU CG C 30.366 0.20 1 106 17 17 LEU CD1 C 22.788 0.20 2 107 17 17 LEU CD2 C 25.012 0.20 2 108 17 17 LEU N N 128.053 0.20 1 109 18 18 VAL C C 172.776 0.20 1 110 18 18 VAL CA C 61.757 0.20 1 111 18 18 VAL CB C 33.817 0.20 1 112 18 18 VAL CG1 C 22.087 0.20 2 113 18 18 VAL CG2 C 20.269 0.20 2 114 18 18 VAL N N 123.642 0.20 1 115 19 19 PHE C C 174.192 0.20 1 116 19 19 PHE CA C 55.575 0.20 1 117 19 19 PHE CB C 42.431 0.20 1 118 19 19 PHE CG C 142.602 0.20 1 119 19 19 PHE CD1 C 130.619 0.20 3 120 19 19 PHE CE1 C 131.501 0.20 3 121 19 19 PHE CZ C 128.881 0.20 1 122 19 19 PHE N N 129.487 0.20 1 123 20 20 PHE C C 170.932 0.20 1 124 20 20 PHE CA C 58.679 0.20 1 125 20 20 PHE CB C 32.923 0.20 1 126 20 20 PHE CG C 142.426 0.20 1 127 20 20 PHE CD1 C 131.333 0.20 3 128 20 20 PHE CE1 C 134.117 0.20 3 129 20 20 PHE CZ C 129.282 0.20 1 130 20 20 PHE N N 117.543 0.20 1 131 21 21 ALA C C 177.230 0.20 1 132 21 21 ALA CA C 48.992 0.20 1 133 21 21 ALA CB C 23.188 0.20 1 134 21 21 ALA N N 115.079 0.20 1 135 22 22 ASP CA C 55.469 0.20 1 136 22 22 ASP CB C 39.067 0.20 1 137 22 22 ASP CG C 182.421 0.20 1 138 22 22 ASP N N 118.083 0.20 1 139 23 23 VAL C C 177.102 0.20 1 140 23 23 VAL CA C 58.358 0.20 1 141 23 23 VAL CB C 36.811 0.20 1 142 23 23 VAL CG1 C 21.933 0.20 2 143 23 23 VAL CG2 C 23.155 0.20 2 144 23 23 VAL N N 118.167 0.20 1 145 24 24 GLY C C 175.652 0.20 1 146 24 24 GLY CA C 48.862 0.20 1 147 24 24 GLY N N 116.706 0.20 1 148 25 25 SER C C 171.430 0.20 1 149 25 25 SER CA C 57.801 0.20 1 150 25 25 SER CB C 66.227 0.20 1 151 25 25 SER N N 114.116 0.20 1 152 26 26 ASN C C 174.397 0.20 1 153 26 26 ASN CA C 52.749 0.20 1 154 26 26 ASN CB C 40.826 0.20 1 155 26 26 ASN CG C 174.453 0.20 1 156 26 26 ASN N N 124.399 0.20 1 157 26 26 ASN ND2 N 113.249 0.20 1 158 27 27 LYS C C 174.254 0.20 1 159 27 27 LYS CA C 54.790 0.20 1 160 27 27 LYS CB C 39.371 0.20 1 161 27 27 LYS CG C 25.378 0.20 1 162 27 27 LYS CD C 30.702 0.20 1 163 27 27 LYS CE C 41.763 0.20 1 164 27 27 LYS N N 119.929 0.20 1 165 27 27 LYS NZ N 34.346 0.20 1 166 28 28 GLY C C 170.924 0.20 1 167 28 28 GLY CA C 44.986 0.20 1 168 28 28 GLY N N 110.364 0.20 1 169 29 29 ALA C C 174.741 0.20 1 170 29 29 ALA CA C 50.157 0.20 1 171 29 29 ALA CB C 20.182 0.20 1 172 29 29 ALA N N 131.126 0.20 1 173 30 30 ILE C C 174.412 0.20 1 174 30 30 ILE CA C 57.752 0.20 1 175 30 30 ILE CB C 38.797 0.20 1 176 30 30 ILE CG1 C 27.145 0.20 1 177 30 30 ILE CG2 C 18.450 0.20 1 178 30 30 ILE CD1 C 12.376 0.20 1 179 30 30 ILE N N 124.057 0.20 1 180 31 31 ILE C C 175.726 0.20 1 181 31 31 ILE CA C 58.438 0.20 1 182 31 31 ILE CB C 41.749 0.20 1 183 31 31 ILE CG1 C 27.369 0.20 1 184 31 31 ILE CG2 C 17.222 0.20 1 185 31 31 ILE CD1 C 14.256 0.20 1 186 31 31 ILE N N 125.346 0.20 1 187 32 32 GLY C C 171.545 0.20 1 188 32 32 GLY CA C 48.711 0.20 1 189 32 32 GLY N N 114.247 0.20 1 190 33 33 LEU C C 173.806 0.20 1 191 33 33 LEU CA C 54.124 0.20 1 192 33 33 LEU CB C 45.854 0.20 1 193 33 33 LEU CG C 28.148 0.20 1 194 33 33 LEU CD1 C 24.915 0.20 2 195 33 33 LEU CD2 C 25.579 0.20 2 196 33 33 LEU N N 125.458 0.20 1 197 34 34 MET C C 173.609 0.20 1 198 34 34 MET CA C 53.644 0.20 1 199 34 34 MET CB C 37.230 0.20 1 200 34 34 MET CG C 32.208 0.20 1 201 34 34 MET CE C 18.522 0.20 1 202 34 34 MET N N 126.372 0.20 1 203 35 35 VAL C C 176.204 0.20 1 204 35 35 VAL CA C 58.717 0.20 1 205 35 35 VAL CB C 36.067 0.20 1 206 35 35 VAL CG1 C 21.709 0.20 2 207 35 35 VAL N N 125.387 0.20 1 208 36 36 GLY C C 173.838 0.20 1 209 36 36 GLY CA C 48.353 0.20 1 210 36 36 GLY N N 117.182 0.20 1 211 37 37 GLY C C 169.824 0.20 1 212 37 37 GLY CA C 44.974 0.20 1 213 37 37 GLY N N 105.656 0.20 1 214 38 38 VAL C C 172.917 0.20 1 215 38 38 VAL CA C 60.545 0.20 1 216 38 38 VAL CB C 36.733 0.20 1 217 38 38 VAL CG1 C 22.966 0.20 2 218 38 38 VAL CG2 C 22.291 0.20 2 219 38 38 VAL N N 118.585 0.20 1 220 39 39 VAL C C 179.187 0.20 1 221 39 39 VAL CA C 59.865 0.20 1 222 39 39 VAL CB C 33.467 0.20 1 223 39 39 VAL CG1 C 21.829 0.20 2 224 39 39 VAL N N 128.178 0.20 1 stop_ save_ save_assigned_chemical_shift_uniform_13C _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'DARR 15 ms' 'DARR 400 ms' 'PAR 8 ms' 'CHHC 500 us' stop_ loop_ _Sample_label $uniform_13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_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 1 1 ASP C C 173.631 0.20 1 2 1 1 ASP CA C 54.171 0.20 1 3 1 1 ASP CB C 40.992 0.20 1 4 1 1 ASP CG C 179.634 0.20 1 5 2 2 ALA C C 177.746 0.20 1 6 2 2 ALA CA C 51.922 0.20 1 7 2 2 ALA CB C 15.681 0.20 1 8 3 3 GLU C C 176.745 0.20 1 9 3 3 GLU CA C 62.552 0.20 1 10 3 3 GLU CB C 29.718 0.20 1 11 3 3 GLU CG C 38.967 0.20 1 12 3 3 GLU CD C 183.703 0.20 1 13 4 4 PHE C C 176.035 0.20 1 14 4 4 PHE CA C 58.038 0.20 1 15 4 4 PHE CB C 41.672 0.20 1 16 4 4 PHE CG C 137.781 0.20 1 17 4 4 PHE CD1 C 133.253 0.20 3 18 4 4 PHE CE1 C 131.573 0.20 3 19 4 4 PHE CZ C 128.584 0.20 1 20 5 5 ARG C C 173.397 0.20 1 21 5 5 ARG CA C 54.679 0.20 1 22 5 5 ARG CB C 33.762 0.20 1 23 5 5 ARG CG C 27.320 0.20 1 24 5 5 ARG CD C 43.841 0.20 1 25 5 5 ARG CZ C 159.588 0.20 1 26 6 6 HIS C C 171.874 0.20 1 27 6 6 HIS CA C 51.166 0.20 1 28 6 6 HIS CB C 32.330 0.20 1 29 6 6 HIS CG C 131.242 0.20 1 30 6 6 HIS CD2 C 117.407 0.20 1 31 6 6 HIS CE1 C 137.350 0.20 1 32 7 7 ASP C C 173.858 0.20 1 33 7 7 ASP CA C 52.555 0.20 1 34 7 7 ASP CB C 42.074 0.20 1 35 7 7 ASP CG C 180.099 0.20 1 36 8 8 SER C C 175.425 0.20 1 37 8 8 SER CA C 55.135 0.20 1 38 8 8 SER CB C 66.211 0.20 1 39 9 9 GLY C C 173.792 0.20 1 40 9 9 GLY CA C 47.190 0.20 1 41 10 10 TYR C C 172.773 0.20 1 42 10 10 TYR CA C 58.114 0.20 1 43 10 10 TYR CB C 42.089 0.20 1 44 10 10 TYR CG C 128.426 0.20 1 45 10 10 TYR CD1 C 133.238 0.20 3 46 10 10 TYR CE1 C 118.511 0.20 3 47 10 10 TYR CZ C 156.538 0.20 1 48 11 11 GLU C C 173.432 0.20 1 49 11 11 GLU CA C 54.816 0.20 1 50 11 11 GLU CB C 32.367 0.20 1 51 11 11 GLU CG C 38.072 0.20 1 52 11 11 GLU CD C 183.723 0.20 1 53 12 12 VAL C C 175.822 0.20 1 54 12 12 VAL CA C 60.564 0.20 1 55 12 12 VAL CB C 34.924 0.20 1 56 12 12 VAL CG1 C 21.331 0.20 2 57 13 13 HIS C C 173.620 0.20 1 58 13 13 HIS CA C 50.401 0.20 1 59 13 13 HIS CB C 33.381 0.20 1 60 13 13 HIS CG C 132.978 0.20 1 61 13 13 HIS CD2 C 113.942 0.20 1 62 13 13 HIS CE1 C 139.841 0.20 1 63 14 14 HIS C C 173.528 0.20 1 64 14 14 HIS CA C 54.915 0.20 1 65 14 14 HIS CB C 31.919 0.20 1 66 14 14 HIS CG C 135.568 0.20 1 67 14 14 HIS CD2 C 118.611 0.20 1 68 14 14 HIS CE1 C 138.347 0.20 1 69 15 15 GLN C C 175.127 0.20 1 70 15 15 GLN CA C 54.693 0.20 1 71 15 15 GLN CB C 33.038 0.20 1 72 15 15 GLN CG C 30.554 0.20 1 73 15 15 GLN CD C 176.448 0.20 1 74 16 16 LYS C C 174.242 0.20 1 75 16 16 LYS CA C 55.183 0.20 1 76 16 16 LYS CB C 36.663 0.20 1 77 16 16 LYS CG C 25.750 0.20 1 78 16 16 LYS CD C 30.228 0.20 1 79 16 16 LYS CE C 42.000 0.20 1 80 17 17 LEU C C 174.992 0.20 1 81 17 17 LEU CA C 54.585 0.20 1 82 17 17 LEU CB C 44.687 0.20 1 83 17 17 LEU CG C 30.333 0.20 1 84 17 17 LEU CD1 C 22.817 0.20 2 85 17 17 LEU CD2 C 25.049 0.20 2 86 18 18 VAL C C 172.891 0.20 1 87 18 18 VAL CA C 61.826 0.20 1 88 18 18 VAL CB C 33.830 0.20 1 89 18 18 VAL CG1 C 22.111 0.20 2 90 18 18 VAL CG2 C 20.208 0.20 2 91 19 19 PHE C C 174.272 0.20 1 92 19 19 PHE CA C 55.581 0.20 1 93 19 19 PHE CB C 42.475 0.20 1 94 19 19 PHE CG C 142.752 0.20 1 95 19 19 PHE CD1 C 130.619 0.20 3 96 19 19 PHE CE1 C 131.445 0.20 3 97 19 19 PHE CZ C 128.858 0.20 1 98 20 20 PHE C C 171.025 0.20 1 99 20 20 PHE CA C 58.689 0.20 1 100 20 20 PHE CB C 32.976 0.20 1 101 20 20 PHE CG C 142.475 0.20 1 102 20 20 PHE CD1 C 131.528 0.20 3 103 20 20 PHE CE1 C 134.073 0.20 3 104 20 20 PHE CZ C 129.236 0.20 1 105 21 21 ALA C C 177.234 0.20 1 106 21 21 ALA CA C 49.067 0.20 1 107 21 21 ALA CB C 23.224 0.20 1 108 22 22 ASP C C 174.335 0.20 1 109 22 22 ASP CA C 55.335 0.20 1 110 22 22 ASP CB C 38.744 0.20 1 111 22 22 ASP CG C 182.076 0.20 1 112 23 23 VAL C C 177.082 0.20 1 113 23 23 VAL CA C 58.390 0.20 1 114 23 23 VAL CB C 36.941 0.20 1 115 23 23 VAL CG1 C 21.997 0.20 2 116 23 23 VAL CG2 C 23.103 0.20 2 117 24 24 GLY C C 175.476 0.20 1 118 24 24 GLY CA C 48.889 0.20 1 119 25 25 SER C C 171.562 0.20 1 120 25 25 SER CA C 57.842 0.20 1 121 25 25 SER CB C 66.249 0.20 1 122 26 26 ASN C C 174.457 0.20 1 123 26 26 ASN CA C 52.691 0.20 1 124 26 26 ASN CB C 40.755 0.20 1 125 26 26 ASN CG C 174.453 0.20 1 126 27 27 LYS C C 174.290 0.20 1 127 27 27 LYS CA C 54.794 0.20 1 128 27 27 LYS CB C 39.374 0.20 1 129 27 27 LYS CG C 25.319 0.20 1 130 27 27 LYS CD C 30.728 0.20 1 131 27 27 LYS CE C 41.764 0.20 1 132 28 28 GLY C C 170.707 0.20 1 133 28 28 GLY CA C 45.121 0.20 1 134 29 29 ALA C C 174.306 0.20 1 135 29 29 ALA CA C 49.957 0.20 1 136 29 29 ALA CB C 21.242 0.20 1 137 30 30 ILE C C 174.786 0.20 1 138 30 30 ILE CA C 57.811 0.20 1 139 30 30 ILE CB C 40.838 0.20 1 140 30 30 ILE CG1 C 27.083 0.20 1 141 30 30 ILE CG2 C 18.222 0.20 1 142 30 30 ILE CD1 C 13.351 0.20 1 143 31 31 ILE C C 176.149 0.20 1 144 31 31 ILE CA C 57.982 0.20 1 145 31 31 ILE CB C 41.665 0.20 1 146 31 31 ILE CG1 C 27.099 0.20 1 147 31 31 ILE CG2 C 17.276 0.20 1 148 31 31 ILE CD1 C 14.826 0.20 1 149 32 32 GLY C C 171.818 0.20 1 150 32 32 GLY CA C 48.834 0.20 1 151 33 33 LEU C C 173.617 0.20 1 152 33 33 LEU CA C 54.171 0.20 1 153 33 33 LEU CB C 45.938 0.20 1 154 33 33 LEU CG C 28.143 0.20 1 155 33 33 LEU CD1 C 24.916 0.20 2 156 33 33 LEU CD2 C 25.627 0.20 2 157 34 34 MET C C 173.585 0.20 1 158 34 34 MET CA C 53.826 0.20 1 159 34 34 MET CB C 37.292 0.20 1 160 34 34 MET CG C 32.466 0.20 1 161 34 34 MET CE C 18.732 0.20 1 162 35 35 VAL C C 176.295 0.20 1 163 35 35 VAL CA C 58.815 0.20 1 164 35 35 VAL CB C 36.143 0.20 1 165 35 35 VAL CG1 C 21.738 0.20 2 166 36 36 GLY C C 174.029 0.20 1 167 36 36 GLY CA C 48.373 0.20 1 168 37 37 GLY C C 169.855 0.20 1 169 37 37 GLY CA C 45.057 0.20 1 170 38 38 VAL C C 173.131 0.20 1 171 38 38 VAL CA C 60.589 0.20 1 172 38 38 VAL CB C 36.787 0.20 1 173 38 38 VAL CG1 C 22.781 0.20 2 174 38 38 VAL CG2 C 22.493 0.20 2 175 39 39 VAL C C 179.129 0.20 1 176 39 39 VAL CA C 59.835 0.20 1 177 39 39 VAL CB C 33.404 0.20 1 178 39 39 VAL CG1 C 21.948 0.20 2 stop_ save_ save_assigned_chemical_shift_2-13C-glucose _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'PDSD 4 s' stop_ loop_ _Sample_label $2-13C-glucose stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_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 1 1 ASP C C 173.491 0.20 1 2 1 1 ASP CA C 54.092 0.20 1 3 1 1 ASP CB C 40.984 0.20 1 4 1 1 ASP CG C 179.402 0.20 1 5 1 1 ASP N N 36.933 0.20 1 6 2 2 ALA CA C 51.921 0.20 1 7 2 2 ALA N N 117.772 0.20 1 8 3 3 GLU C C 176.478 0.20 1 9 3 3 GLU CA C 62.518 0.20 1 10 3 3 GLU CB C 29.578 0.20 1 11 3 3 GLU CD C 183.579 0.20 1 12 3 3 GLU N N 121.758 0.20 1 13 4 4 PHE C C 175.844 0.20 1 14 4 4 PHE CA C 58.035 0.20 1 15 4 4 PHE CB C 41.712 0.20 1 16 4 4 PHE CG C 137.149 0.20 1 17 4 4 PHE CD1 C 133.015 0.20 3 18 4 4 PHE CE1 C 132.106 0.20 3 19 4 4 PHE CZ C 129.133 0.20 1 20 4 4 PHE N N 114.612 0.20 1 21 5 5 ARG C C 173.144 0.20 1 22 5 5 ARG CA C 54.569 0.20 1 23 5 5 ARG CB C 33.604 0.20 1 24 5 5 ARG CG C 27.443 0.20 1 25 5 5 ARG CD C 43.646 0.20 1 26 5 5 ARG N N 132.057 0.20 1 27 6 6 HIS CA C 51.156 0.20 1 28 6 6 HIS CB C 32.343 0.20 1 29 6 6 HIS CG C 131.164 0.20 1 30 6 6 HIS CD2 C 117.231 0.20 1 31 6 6 HIS CE1 C 137.067 0.20 1 32 6 6 HIS N N 125.775 0.20 1 33 6 6 HIS ND1 N 181.912 0.20 1 34 7 7 ASP C C 173.860 0.20 1 35 7 7 ASP CA C 52.525 0.20 1 36 7 7 ASP N N 129.788 0.20 1 37 8 8 SER CA C 55.122 0.20 1 38 8 8 SER N N 116.505 0.20 1 39 9 9 GLY C C 173.781 0.20 1 40 9 9 GLY CA C 47.253 0.20 1 41 9 9 GLY N N 111.731 0.20 1 42 10 10 TYR CA C 58.068 0.20 1 43 11 11 GLU CD C 183.541 0.20 1 44 12 12 VAL C C 176.263 0.20 1 45 12 12 VAL CA C 60.535 0.20 1 46 12 12 VAL CB C 34.863 0.20 1 47 12 12 VAL N N 125.989 0.20 1 48 13 13 HIS CA C 50.399 0.20 1 49 13 13 HIS CG C 132.808 0.20 1 50 13 13 HIS CD2 C 113.890 0.20 1 51 13 13 HIS CE1 C 139.721 0.20 1 52 13 13 HIS N N 125.789 0.20 1 53 13 13 HIS ND1 N 191.224 0.20 1 54 13 13 HIS NE2 N 170.128 0.20 1 55 14 14 HIS CA C 54.927 0.20 1 56 14 14 HIS CG C 135.875 0.20 1 57 14 14 HIS CE1 C 138.006 0.20 1 58 14 14 HIS N N 118.026 0.20 1 59 15 15 GLN CA C 54.770 0.20 1 60 15 15 GLN CB C 33.077 0.20 1 61 15 15 GLN CG C 30.410 0.20 1 62 15 15 GLN CD C 176.309 0.20 1 63 15 15 GLN N N 108.924 0.20 1 64 15 15 GLN NE2 N 108.571 0.20 1 65 16 16 LYS C C 173.925 0.20 1 66 16 16 LYS CA C 55.140 0.20 1 67 16 16 LYS CB C 36.672 0.20 1 68 16 16 LYS CG C 25.817 0.20 1 69 16 16 LYS CE C 42.101 0.20 1 70 16 16 LYS N N 119.524 0.20 1 71 16 16 LYS NZ N 33.385 0.20 1 72 17 17 LEU C C 174.899 0.20 1 73 17 17 LEU CA C 54.471 0.20 1 74 17 17 LEU CB C 44.654 0.20 1 75 17 17 LEU CG C 30.412 0.20 1 76 17 17 LEU CD1 C 24.987 0.20 2 77 17 17 LEU N N 127.791 0.20 1 78 18 18 VAL C C 172.704 0.20 1 79 18 18 VAL CA C 61.741 0.20 1 80 18 18 VAL CB C 33.885 0.20 1 81 18 18 VAL N N 123.123 0.20 1 82 19 19 PHE C C 174.296 0.20 1 83 19 19 PHE CA C 55.556 0.20 1 84 19 19 PHE CG C 142.561 0.20 1 85 19 19 PHE N N 129.279 0.20 1 86 20 20 PHE CA C 58.692 0.20 1 87 20 20 PHE CG C 142.304 0.20 1 88 20 20 PHE CD1 C 131.752 0.20 3 89 20 20 PHE CD2 C 131.870 0.20 3 90 20 20 PHE CZ C 129.180 0.20 1 91 20 20 PHE N N 117.565 0.20 1 92 21 21 ALA CA C 48.935 0.20 1 93 21 21 ALA N N 114.797 0.20 1 94 23 23 VAL CA C 58.370 0.20 1 95 23 23 VAL CB C 36.845 0.20 1 96 23 23 VAL N N 118.036 0.20 1 97 24 24 GLY C C 175.720 0.20 1 98 24 24 GLY CA C 48.897 0.20 1 99 24 24 GLY N N 116.516 0.20 1 100 25 25 SER CA C 57.815 0.20 1 101 25 25 SER N N 113.850 0.20 1 102 26 26 ASN C C 174.303 0.20 1 103 26 26 ASN CA C 52.712 0.20 1 104 26 26 ASN CB C 40.725 0.20 1 105 26 26 ASN CG C 174.159 0.20 1 106 26 26 ASN N N 124.195 0.20 1 107 26 26 ASN ND2 N 112.972 0.20 1 108 27 27 LYS C C 174.333 0.20 1 109 27 27 LYS CA C 54.781 0.20 1 110 27 27 LYS CB C 39.365 0.20 1 111 27 27 LYS CG C 25.323 0.20 1 112 27 27 LYS CE C 41.676 0.20 1 113 27 27 LYS N N 119.572 0.20 1 114 27 27 LYS NZ N 33.768 0.20 1 115 28 28 GLY C C 170.751 0.20 1 116 28 28 GLY CA C 45.086 0.20 1 117 28 28 GLY N N 110.001 0.20 1 118 29 29 ALA CA C 50.064 0.20 1 119 29 29 ALA N N 131.032 0.20 1 120 30 30 ILE C C 174.388 0.20 1 121 30 30 ILE CA C 57.734 0.20 1 122 30 30 ILE CD1 C 12.703 0.20 1 123 30 30 ILE N N 123.344 0.20 1 124 31 31 ILE C C 175.833 0.20 1 125 31 31 ILE CA C 58.152 0.20 1 126 31 31 ILE CB C 41.730 0.20 1 127 31 31 ILE CG1 C 27.163 0.20 1 128 31 31 ILE CG2 C 17.180 0.20 1 129 31 31 ILE CD1 C 14.274 0.20 1 130 31 31 ILE N N 124.839 0.20 1 131 32 32 GLY C C 171.518 0.20 1 132 32 32 GLY CA C 48.750 0.20 1 133 32 32 GLY N N 113.865 0.20 1 134 33 33 LEU C C 173.634 0.20 1 135 33 33 LEU CA C 54.140 0.20 1 136 33 33 LEU CB C 45.841 0.20 1 137 33 33 LEU CG C 28.153 0.20 1 138 33 33 LEU CD1 C 24.873 0.20 2 139 33 33 LEU CD2 C 25.534 0.20 2 140 33 33 LEU N N 125.287 0.20 1 141 34 34 MET C C 173.567 0.20 1 142 34 34 MET CA C 53.659 0.20 1 143 34 34 MET CB C 37.251 0.20 1 144 34 34 MET CG C 32.448 0.20 1 145 34 34 MET CE C 18.523 0.20 1 146 34 34 MET N N 126.605 0.20 1 147 35 35 VAL C C 176.291 0.20 1 148 35 35 VAL CA C 58.731 0.20 1 149 35 35 VAL CB C 36.095 0.20 1 150 35 35 VAL CG1 C 21.661 0.20 2 151 35 35 VAL N N 125.094 0.20 1 152 36 36 GLY C C 173.978 0.20 1 153 36 36 GLY CA C 48.367 0.20 1 154 36 36 GLY N N 117.127 0.20 1 155 37 37 GLY C C 169.671 0.20 1 156 37 37 GLY CA C 44.978 0.20 1 157 37 37 GLY N N 105.300 0.20 1 158 38 38 VAL C C 173.132 0.20 1 159 38 38 VAL CA C 60.610 0.20 1 160 38 38 VAL CB C 36.694 0.20 1 161 38 38 VAL CG1 C 22.864 0.20 2 162 38 38 VAL N N 118.391 0.20 1 163 39 39 VAL CA C 59.881 0.20 1 164 39 39 VAL CB C 33.436 0.20 1 165 39 39 VAL CG1 C 21.817 0.20 2 166 39 39 VAL N N 127.547 0.20 1 stop_ save_