data_6257 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Alzheimer's Abeta40 Studied by NMR at Low pH Reveals That DSS Binds and Promotes beta-ball Oligomerization ; _BMRB_accession_number 6257 _BMRB_flat_file_name bmr6257.str _Entry_type original _Submission_date 2004-06-30 _Accession_date 2004-07-06 _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 Laurents Douglas V. . 2 Gorman Paul M. . 3 Guo Ming . . 4 Rico Manuel . . 5 Chakrabartty Avijit . . 6 Bruix Marta Bayes . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 227 "13C chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-08 original author 'original release' 2005-02-10 update author 'update the entry citation' stop_ _Original_release_date 2004-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Alzheimer's Abeta40 Studied by NMR at Low pH Reveals That DSS Binds and Promotes beta-ball Oligomerization ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15557279 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Laurents Douglas V. . 2 Gorman Paul M. . 3 Guo Ming . . 4 Rico Manuel . . 5 Chakrabartty Avijit . . 6 Bruix Marta Bayes . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 280 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3675 _Page_last 3685 _Year 2004 _Details . loop_ _Keyword "Alzheimer's disease" DSS NMR 'amyloid formation' stop_ save_ ################################## # Molecular system description # ################################## save_system_Abeta _Saveframe_category molecular_system _Mol_system_name Abeta(1-40) _Abbreviation_common Abeta _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Abeta(1-40) $Abeta stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Abeta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Abeta(1-40) _Abbreviation_common Ab40 _Molecular_mass 4300 _Mol_thiol_state 'not present' _Details ; At pH 2.5, all the carboxylic acid groups will be in their neutral form. The 13C and 1H chemical shift values are consistant with Met 35 being in the reduced, unoxidized form. ; ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 GLU 4 PHE 5 ARG 6 HIS 7 ASP 8 SER 9 GLY 10 TYR 11 GLU 12 VAL 13 HIS 14 HIS 15 GLN 16 LYS 17 LEU 18 VAL 19 PHE 20 PHE 21 ALA 22 GLU 23 ASP 24 VAL 25 GLY 26 SER 27 ASN 28 LYS 29 GLY 30 ALA 31 ILE 32 ILE 33 GLY 34 LEU 35 MET 36 VAL 37 GLY 38 GLY 39 VAL 40 VAL stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 5400 'beta-Amyloid 1-42' 100.00 42 100.00 100.00 2.75e-14 BMRB 6554 "Alzheimer's disease amyloid" 100.00 42 100.00 100.00 2.75e-14 PDB 1AMB 'Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide' 70.00 28 100.00 100.00 7.43e-08 PDB 1AMC 'Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide' 70.00 28 100.00 100.00 7.43e-08 PDB 1AML 'The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)' 100.00 40 100.00 100.00 3.17e-14 PDB 1BA4 ; The Solution Structure Of Amyloid Beta-Peptide (1-40) In A Water-Micelle Environment. Is The Membrane-Spanning Domain Where We Think It Is? Nmr, 10 Structures ; 100.00 40 100.00 100.00 3.17e-14 PDB 1HZ3 "Alzheimer's Disease Amyloid-Beta Peptide (Residues 10-35)" 65.00 26 100.00 100.00 2.69e-06 PDB 1IYT "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" 100.00 42 100.00 100.00 2.75e-14 PDB 1Z0Q "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" 100.00 42 100.00 100.00 2.75e-14 PDB 2BEG "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" 100.00 42 100.00 100.00 2.75e-14 PDB 2G47 'Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)' 100.00 40 100.00 100.00 3.17e-14 PDB 2OTK 'Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein' 100.00 40 100.00 100.00 3.17e-14 PDB 3BAE 'Crystal Structure Of Fab Wo2 Bound To The N Terminal Domain Of Amyloid Beta Peptide (1-28)' 70.00 28 100.00 100.00 7.43e-08 DBJ BAA22264 'amyloid precursor protein [Homo sapiens]' 100.00 770 100.00 100.00 1.65e-16 DBJ BAA84580 'amyloid precursor protein [Sus scrofa]' 100.00 770 100.00 100.00 1.65e-16 DBJ BAD51938 'amyloid beta A4 precursor protein [Macaca fascicularis]' 100.00 696 100.00 100.00 1.65e-16 DBJ BAE01907 'unnamed protein product [Macaca fascicularis]' 100.00 751 100.00 100.00 1.86e-16 DBJ BAG10647 'amyloid beta A4 protein precursor [synthetic construct]' 100.00 770 100.00 100.00 1.65e-16 EMBL CAA30050 'amyloid A4 protein [Homo sapiens]' 100.00 751 100.00 100.00 1.65e-16 EMBL CAA31830 'A4 amyloid protein precursor [Homo sapiens]' 100.00 695 100.00 100.00 1.86e-16 EMBL CAA39589 'amyloid precursor protein [Bos taurus]' 100.00 59 100.00 100.00 7.86e-15 EMBL CAA39590 'amyloid precursor protein [Canis familiaris]' 100.00 58 100.00 100.00 8.19e-15 EMBL CAA39591 'amyloid precursor protein [Cavia sp.]' 100.00 58 100.00 100.00 8.19e-15 GenBank AAA35540 'amyloid protein' 95.00 97 100.00 100.00 1.04e-13 GenBank AAA36829 'amyloid b-protein precursor' 100.00 695 100.00 100.00 1.86e-16 GenBank AAA51564 'amyloid beta protein' 75.00 30 100.00 100.00 7.30e-09 GenBank AAA51722 'amyloid beta-protein precursor' 100.00 412 100.00 100.00 3.96e-16 GenBank AAA51726 'beta-amyloid A4' 100.00 264 100.00 100.00 1.68e-15 PIR A60045 "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" 100.00 57 100.00 100.00 8.91e-15 PIR D60045 "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" 100.00 57 100.00 100.00 8.91e-15 PIR E60045 "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" 100.00 57 100.00 100.00 8.91e-15 PIR G60045 "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" 100.00 57 100.00 100.00 8.91e-15 PIR PQ0438 "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" 100.00 82 100.00 100.00 5.77e-15 PRF 1303338A 'amyloid A4 protein precursor' 100.00 695 100.00 100.00 1.86e-16 PRF 1403400A 'amyloid protein A4' 100.00 751 100.00 100.00 1.65e-16 PRF 1405204A 'amyloid protein' 100.00 42 100.00 100.00 2.75e-14 PRF 1507304A 'beta amyloid peptide precursor' 100.00 412 100.00 100.00 4.06e-16 PRF 1507304B 'beta amyloid peptide precursor' 100.00 574 100.00 100.00 6.22e-16 REF NP_000475 'amyloid beta A4 protein precursor, isoform a [Homo sapiens]' 100.00 770 100.00 100.00 1.65e-16 REF NP_001006601 'amyloid beta A4 protein [Canis lupus familiaris]' 100.00 770 100.00 100.00 1.65e-16 REF NP_001013036 'amyloid beta A4 protein [Pan troglodytes]' 100.00 770 100.00 100.00 1.65e-16 REF NP_001070264 'amyloid beta A4 protein [Bos taurus]' 100.00 695 100.00 100.00 1.86e-16 REF NP_958816 'amyloid beta A4 protein precursor, isoform b [Homo sapiens]' 100.00 751 100.00 100.00 1.65e-16 SWISS-PROT P05067 ; Amyloid beta A4 protein precursor (Alzheimer disease amyloid protein) (ABPP) (APPI) (APP) (PreA4) (Cerebral vascular amyloid peptide) (CVAP) (Protease nexin-II) (PN-II) [Contains: Soluble APP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta); C99; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); C83; P3(42); P3(40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59) (Amyloid intracellular domain 59) (AICD-59) (AID(59)); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57) (Amyloid intracellular domain 57) (AICD-57) (AID(57)); Gamma-CTF(50) (Gamma-secretase C-terminal fragment 50) (Amyloid intracellular domain 50) (AICD-50) (AID(50)); C31] ; 100.00 770 100.00 100.00 1.65e-16 SWISS-PROT P53601 ; Amyloid beta A4 protein precursor (Alzheimer disease amyloid A4 protein homolog) (ABPP) (APP) [Contains: Soluble APP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta); C99; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); C83; P3(42); P3(40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57); Gamma-CTF(50) (Gamma-secretase C-terminal fragment 50); C31] ; 100.00 770 100.00 100.00 1.65e-16 SWISS-PROT P79307 ; Amyloid beta A4 protein precursor (Alzheimer disease amyloid A4 protein homolog) (ABPP) (APP) [Contains: Soluble APP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta); C99; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); C83; P3(42); P3(40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57); Gamma-CTF(50) (Gamma-secretase C-terminal fragment 50); C31] ; 100.00 770 100.00 100.00 1.65e-16 SWISS-PROT Q28053 ; Amyloid beta A4 protein (Alzheimer disease amyloid A4 protein homolog) (ABPP) (APP) [Contains: Soluble APP-beta (S-APP-beta); CTF-alpha; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57)] ; 100.00 59 100.00 100.00 7.86e-15 SWISS-PROT Q28280 ; Amyloid beta A4 protein (Alzheimer disease amyloid A4 protein homolog) (ABPP) (APP) [Contains: Soluble APP-beta (S-APP-beta); CTF-alpha; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloid protein 40 (Beta-APP40); Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59); Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57)] ; 100.00 58 100.00 100.00 8.19e-15 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 Humans 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Abeta . mM 0.15 0.30 . NaH2PO4 5 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_UXWINNMR _Saveframe_category software _Name UXWINNMR _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_13C-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 0.002 M pH 2.5 0.1 n/a temperature 298 0.5 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 0.002 M pH* 2.5 0.1 n/a temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details ; The chemical shift reference compound, DSS, was found to bind to the peptide sample, Ab(1-40), in these conditions. To verify the chemical shift reference, an external reference (DSS in a capillary) was added to the sample. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label TOCSY NOESY COSY 13C-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Abeta(1-40) _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 ASP HA H 4.36 0.01 1 2 . 1 ASP HB2 H 3.00 0.01 2 3 . 1 ASP HB3 H 3.06 0.01 2 4 . 2 ALA H H 8.74 0.01 1 5 . 2 ALA HA H 4.38 0.01 1 6 . 2 ALA HB H 1.39 0.01 1 7 . 2 ALA CA C 52.65 0.1 1 8 . 2 ALA CB C 19.3 0.1 1 9 . 3 GLU H H 8.31 0.01 1 10 . 3 GLU HA H 4.30 0.01 1 11 . 3 GLU HB2 H 1.99 0.01 2 12 . 3 GLU HB3 H 1.94 0.01 2 13 . 3 GLU HG2 H 2.41 0.01 2 14 . 3 GLU HG3 H 2.33 0.01 2 15 . 3 GLU CA C 56.15 0.1 1 16 . 3 GLU CB C 29.0 0.1 1 17 . 3 GLU CG C 32.8 0.1 1 18 . 4 PHE H H 8.25 0.01 1 19 . 4 PHE HA H 4.68 0.01 1 20 . 4 PHE HB2 H 3.12 0.01 2 21 . 4 PHE HB3 H 2.99 0.01 2 22 . 4 PHE HD1 H 7.26 0.01 1 23 . 4 PHE HD2 H 7.26 0.01 1 24 . 4 PHE HE1 H 7.36 0.01 4 25 . 4 PHE HE2 H 7.36 0.01 4 26 . 4 PHE HZ H 7.36 0.01 4 27 . 4 PHE CB C 39.55 0.10 1 28 . 5 ARG H H 8.24 0.01 1 29 . 5 ARG HA H 4.29 0.01 1 30 . 5 ARG HB2 H 1.79 0.01 2 31 . 5 ARG HB3 H 1.70 0.01 2 32 . 5 ARG HG2 H 1.54 0.01 1 33 . 5 ARG HG3 H 1.54 0.01 1 34 . 5 ARG HD2 H 3.19 0.01 1 35 . 5 ARG HD3 H 3.19 0.01 1 36 . 5 ARG HE H 7.23 0.01 1 37 . 5 ARG CA C 56.9 0.1 1 38 . 5 ARG CB C 31.0 0.1 1 39 . 5 ARG CG C 27.2 0.1 1 40 . 5 ARG CD C 43.3 0.1 1 41 . 6 HIS H H 8.58 0.01 1 42 . 6 HIS HA H 4.70 0.01 1 43 . 6 HIS HB2 H 3.28 0.01 2 44 . 6 HIS HB3 H 3.18 0.01 2 45 . 6 HIS HD2 H 7.32 0.01 5 46 . 6 HIS HE1 H 8.60 0.01 5 47 . 6 HIS CB C 29.05 0.1 1 48 . 7 ASP H H 8.59 0.01 1 49 . 7 ASP HA H 4.78 0.01 1 50 . 7 ASP HB2 H 2.95 0.01 2 51 . 7 ASP HB3 H 2.87 0.01 2 52 . 7 ASP CB C 38.2 0.01 1 53 . 8 SER H H 8.47 0.01 1 54 . 8 SER HA H 4.46 0.01 1 55 . 8 SER HB2 H 3.96 0.01 1 56 . 8 SER HB3 H 3.96 0.01 1 57 . 8 SER CB C 63.85 0.1 1 58 . 9 GLY H H 8.46 0.01 1 59 . 9 GLY HA2 H 3.96 0.01 1 60 . 9 GLY HA3 H 3.96 0.01 1 61 . 9 GLY CA C 45.25 0.1 1 62 . 10 TYR H H 8.04 0.01 1 63 . 10 TYR HA H 4.55 0.01 1 64 . 10 TYR HB2 H 3.02 0.01 1 65 . 10 TYR HB3 H 3.02 0.01 1 66 . 10 TYR HD1 H 7.11 0.01 1 67 . 10 TYR HD2 H 7.11 0.01 1 68 . 10 TYR HE1 H 6.80 0.01 1 69 . 10 TYR HE2 H 6.80 0.01 1 70 . 10 TYR CB C 38.6 0.1 1 71 . 11 GLU H H 8.23 0.01 1 72 . 11 GLU HA H 4.32 0.01 1 73 . 11 GLU HB2 H 2.02 0.01 2 74 . 11 GLU HB3 H 1.90 0.01 2 75 . 11 GLU HG2 H 2.36 0.01 1 76 . 11 GLU HG3 H 2.36 0.01 1 77 . 11 GLU CA C 56.15 0.1 1 78 . 11 GLU CB C 29.0 0.1 1 79 . 11 GLU CG C 32.8 0.1 1 80 . 12 VAL H H 8.06 0.01 1 81 . 12 VAL HA H 3.96 0.01 1 82 . 12 VAL HB H 1.96 0.01 1 83 . 12 VAL HG1 H 0.90 0.01 2 84 . 12 VAL HG2 H 0.80 0.01 2 85 . 12 VAL CA C 62.63 0.1 1 86 . 12 VAL CB C 32.6 0.1 1 87 . 12 VAL CG1 C 20.9 0.1 2 88 . 12 VAL CG2 C 20.55 0.1 2 89 . 13 HIS H H 8.57 0.01 1 90 . 13 HIS HA H 4.74 0.01 1 91 . 13 HIS HB2 H 3.26 0.01 2 92 . 13 HIS HB3 H 3.16 0.01 2 93 . 13 HIS HD2 H 7.32 0.01 5 94 . 13 HIS HE1 H 8.58 0.01 5 95 . 13 HIS CB C 29.05 0.1 1 96 . 14 HIS H H 8.63 0.01 1 97 . 14 HIS HA H 4.71 0.01 1 98 . 14 HIS HB2 H 3.29 0.01 2 99 . 14 HIS HB3 H 3.14 0.01 2 100 . 14 HIS HD2 H 7.33 0.01 5 101 . 14 HIS HE1 H 8.62 0.01 5 102 . 14 HIS CB C 29.05 0.1 1 103 . 15 GLN H H 8.57 0.01 1 104 . 15 GLN HA H 4.36 0.01 1 105 . 15 GLN HB2 H 2.11 0.01 2 106 . 15 GLN HB3 H 2.03 0.01 2 107 . 15 GLN HG2 H 2.41 0.01 1 108 . 15 GLN HG3 H 2.41 0.01 1 109 . 15 GLN HE21 H 7.62 0.01 1 110 . 15 GLN HE22 H 6.96 0.01 1 111 . 15 GLN CA C 56.1 0.1 1 112 . 15 GLN CB C 29.9 0.1 1 113 . 15 GLN CG C 33.8 0.1 1 114 . 16 LYS H H 8.50 0.01 1 115 . 16 LYS HA H 4.32 0.01 1 116 . 16 LYS HB2 H 1.83 0.01 2 117 . 16 LYS HB3 H 1.77 0.01 2 118 . 16 LYS HG2 H 1.45 0.01 5 119 . 16 LYS HG3 H 1.39 0.01 5 120 . 16 LYS HD2 H 1.70 0.01 1 121 . 16 LYS HD3 H 1.70 0.01 1 122 . 16 LYS HE2 H 3.01 0.01 1 123 . 16 LYS HE3 H 3.01 0.01 1 124 . 16 LYS HZ H 7.58 0.01 5 125 . 16 LYS CA C 56.7 0.1 1 126 . 16 LYS CB C 33.2 0.1 1 127 . 16 LYS CG C 24.9 0.1 1 128 . 16 LYS CD C 29.2 0.1 1 129 . 16 LYS CE C 42.3 0.1 1 130 . 17 LEU H H 8.33 0.01 1 131 . 17 LEU HA H 4.39 0.01 1 132 . 17 LEU HB2 H 1.62 0.01 1 133 . 17 LEU HB3 H 1.62 0.01 1 134 . 17 LEU HG H 1.48 0.01 1 135 . 17 LEU HD1 H 0.92 0.01 2 136 . 17 LEU HD2 H 0.88 0.01 2 137 . 17 LEU CA C 55.3 0.1 1 138 . 17 LEU CB C 42.8 0.1 1 139 . 17 LEU CG C 27.1 0.1 1 140 . 17 LEU CD1 C 24.95 0.1 2 141 . 17 LEU CD2 C 23.8 0.1 2 142 . 18 VAL H H 8.09 0.01 1 143 . 18 VAL HA H 4.11 0.01 1 144 . 18 VAL HB H 1.95 0.01 1 145 . 18 VAL HG1 H 0.87 0.01 2 146 . 18 VAL HG2 H 0.79 0.01 2 147 . 18 VAL CA C 61.97 0.1 1 148 . 18 VAL CB C 33.2 0.1 1 149 . 18 VAL CG1 C 21.23 0.1 2 150 . 18 VAL CG2 C 20.82 0.1 2 151 . 19 PHE H H 8.26 0.01 1 152 . 19 PHE HA H 4.68 0.01 1 153 . 19 PHE HB2 H 3.04 0.01 2 154 . 19 PHE HB3 H 2.96 0.01 2 155 . 19 PHE HD1 H 7.21 0.01 1 156 . 19 PHE HD2 H 7.21 0.01 1 157 . 19 PHE HE1 H 7.36 0.01 4 158 . 19 PHE HE2 H 7.36 0.01 4 159 . 19 PHE HZ H 7.36 0.01 4 160 . 19 PHE CB C 40.2 0.1 1 161 . 20 PHE H H 8.20 0.01 1 162 . 20 PHE HA H 4.61 0.01 1 163 . 20 PHE HB2 H 3.11 0.01 2 164 . 20 PHE HB3 H 2.98 0.01 2 165 . 20 PHE HD1 H 7.27 0.01 1 166 . 20 PHE HD2 H 7.27 0.01 1 167 . 20 PHE HE1 H 7.36 0.01 1 168 . 20 PHE HE2 H 7.36 0.01 1 169 . 20 PHE HZ H 7.36 0.01 4 170 . 20 PHE CB C 40.1 0.1 1 171 . 21 ALA H H 8.25 0.01 1 172 . 21 ALA HA H 4.29 0.01 1 173 . 21 ALA HB H 1.39 0.01 1 174 . 21 ALA CA C 53.0 0.1 1 175 . 21 ALA CB C 19.3 0.1 1 176 . 22 GLU H H 8.24 0.01 1 177 . 22 GLU HA H 4.35 0.01 1 178 . 22 GLU HB2 H 2.01 0.01 2 179 . 22 GLU HB3 H 2.15 0.01 2 180 . 22 GLU HG2 H 2.50 0.01 1 181 . 22 GLU HG3 H 2.50 0.01 1 182 . 22 GLU CA C 56.0 0.1 1 183 . 22 GLU CB C 29.0 0.1 1 184 . 22 GLU CG C 32.75 0.1 1 185 . 23 ASP H H 8.52 0.01 1 186 . 23 ASP HA H 4.79 0.01 1 187 . 23 ASP HB2 H 2.99 0.01 2 188 . 23 ASP HB3 H 2.87 0.01 2 189 . 23 ASP CB C 38.2 0.1 1 190 . 24 VAL H H 8.13 0.01 1 191 . 24 VAL HA H 4.18 0.01 1 192 . 24 VAL HB H 2.17 0.01 1 193 . 24 VAL HG1 H 0.98 0.01 1 194 . 24 VAL HG2 H 0.98 0.01 1 195 . 24 VAL CA C 62.4 0.1 1 196 . 24 VAL CB C 32.7 0.1 1 197 . 24 VAL CG1 C 21.13 0.1 2 198 . 24 VAL CG2 C 20.45 0.1 2 199 . 25 GLY H H 8.51 0.01 1 200 . 25 GLY HA2 H 4.03 0.01 1 201 . 25 GLY HA3 H 4.03 0.01 1 202 . 25 GLY CA C 45.27 0.1 1 203 . 26 SER H H 8.21 0.01 1 204 . 26 SER HA H 4.52 0.01 1 205 . 26 SER HB2 H 3.91 0.01 1 206 . 26 SER HB3 H 3.91 0.01 1 207 . 26 SER CB C 63.89 0.1 1 208 . 27 ASN H H 8.42 0.01 1 209 . 27 ASN HA H 4.77 0.01 1 210 . 27 ASN HB2 H 2.94 0.01 2 211 . 27 ASN HB3 H 2.89 0.01 2 212 . 27 ASN HD21 H 7.66 0.01 1 213 . 27 ASN HD22 H 6.98 0.01 1 214 . 27 ASN CB C 38.95 0.1 1 215 . 28 LYS H H 8.37 0.01 1 216 . 28 LYS HA H 4.31 0.01 1 217 . 28 LYS HB2 H 1.80 0.01 2 218 . 28 LYS HB3 H 1.76 0.01 2 219 . 28 LYS HG2 H 1.45 0.01 5 220 . 28 LYS HG3 H 1.39 0.01 5 221 . 28 LYS HD2 H 1.70 0.01 1 222 . 28 LYS HD3 H 1.70 0.01 1 223 . 28 LYS HE2 H 3.00 0.01 1 224 . 28 LYS HE3 H 3.00 0.01 1 225 . 28 LYS HZ H 7.58 0.01 5 226 . 28 LYS CA C 56.9 0.1 1 227 . 28 LYS CB C 33.2 0.1 1 228 . 28 LYS CG C 24.9 0.1 1 229 . 28 LYS CD C 29.2 0.1 1 230 . 28 LYS CE C 42.3 0.1 1 231 . 29 GLY H H 8.41 0.01 1 232 . 29 GLY HA2 H 3.97 0.01 1 233 . 29 GLY HA3 H 3.97 0.01 1 234 . 29 GLY CA C 45.25 0.1 1 235 . 30 ALA H H 8.08 0.01 1 236 . 30 ALA HA H 4.38 0.01 1 237 . 30 ALA HB H 1.41 0.01 1 238 . 30 ALA CA C 52.65 0.1 1 239 . 30 ALA CB C 19.55 0.1 1 240 . 31 ILE H H 8.17 0.01 1 241 . 31 ILE HA H 4.21 0.01 1 242 . 31 ILE HB H 1.90 0.01 1 243 . 31 ILE HG12 H 1.50 0.01 2 244 . 31 ILE HG13 H 1.19 0.01 2 245 . 31 ILE HG2 H 0.89 0.01 1 246 . 31 ILE HD1 H 0.87 0.01 1 247 . 31 ILE CA C 61.25 0.1 1 248 . 31 ILE CB C 38.6 0.1 1 249 . 31 ILE CG1 C 27.3 0.1 1 250 . 31 ILE CG2 C 17.6 0.1 1 251 . 31 ILE CD1 C 12.8 0.1 1 252 . 32 ILE H H 8.27 0.01 1 253 . 32 ILE HA H 4.21 0.01 1 254 . 32 ILE HB H 1.90 0.01 1 255 . 32 ILE HG12 H 1.22 0.01 1 256 . 32 ILE HG13 H 1.22 0.01 1 257 . 32 ILE HG2 H 0.93 0.01 1 258 . 32 ILE HD1 H 0.87 0.01 1 259 . 32 ILE CA C 61.25 0.1 1 260 . 32 ILE CB C 38.6 0.1 1 261 . 32 ILE CG1 C 27.4 0.1 1 262 . 32 ILE CG2 C 17.5 0.1 1 263 . 32 ILE CD1 C 12.8 0.1 1 264 . 33 GLY H H 8.46 0.01 1 265 . 33 GLY HA2 H 3.96 0.01 1 266 . 33 GLY HA3 H 3.96 0.01 1 267 . 33 GLY CA C 45.25 0.1 1 268 . 34 LEU H H 8.08 0.01 1 269 . 34 LEU HA H 4.39 0.01 1 270 . 34 LEU HB2 H 1.64 0.01 1 271 . 34 LEU HB3 H 1.64 0.01 1 272 . 34 LEU HG H 1.52 0.01 1 273 . 34 LEU HD1 H 0.92 0.01 2 274 . 34 LEU HD2 H 0.85 0.01 2 275 . 34 LEU CA C 55.3 0.1 1 276 . 34 LEU CB C 42.8 0.1 1 277 . 34 LEU CG C 27.2 0.1 1 278 . 34 LEU CD1 C 24.95 0.1 2 279 . 34 LEU CD2 C 23.7 0.1 2 280 . 35 MET H H 8.45 0.01 1 281 . 35 MET HA H 4.67 0.01 1 282 . 35 MET HB2 H 2.10 0.01 2 283 . 35 MET HB3 H 2.04 0.01 2 284 . 35 MET HG2 H 2.62 0.01 2 285 . 35 MET HG3 H 2.55 0.01 2 286 . 35 MET HE H 2.09 0.01 1 287 . 35 MET CB C 32.9 0.1 1 288 . 35 MET CG C 32.1 0.1 1 289 . 35 MET CE C 17.1 0.1 1 290 . 36 VAL H H 8.22 0.01 1 291 . 36 VAL HA H 4.18 0.01 1 292 . 36 VAL HB H 2.14 0.01 1 293 . 36 VAL HG1 H 0.99 0.01 1 294 . 36 VAL HG2 H 0.99 0.01 1 295 . 36 VAL CA C 62.4 0.1 1 296 . 36 VAL CB C 32.8 0.1 1 297 . 36 VAL CG1 C 21.13 0.1 2 298 . 36 VAL CG2 C 20.24 0.1 2 299 . 37 GLY H H 8.60 0.01 1 300 . 37 GLY HA2 H 4.02 0.01 1 301 . 37 GLY HA3 H 4.02 0.01 1 302 . 37 GLY CA C 45.27 0.1 1 303 . 38 GLY H H 8.15 0.01 1 304 . 38 GLY HA2 H 3.98 0.01 1 305 . 38 GLY HA3 H 3.98 0.01 1 306 . 38 GLY CA C 45.25 0.1 1 307 . 39 VAL H H 8.04 0.01 1 308 . 39 VAL HA H 4.24 0.01 1 309 . 39 VAL HB H 2.11 0.01 1 310 . 39 VAL HG1 H 0.98 0.01 1 311 . 39 VAL HG2 H 0.98 0.01 1 312 . 39 VAL CA C 61.55 0.1 1 313 . 39 VAL CB C 33.0 0.1 1 314 . 39 VAL CG1 C 21.13 0.1 2 315 . 39 VAL CG2 C 20.45 0.1 2 316 . 40 VAL H H 8.39 0.01 1 317 . 40 VAL HA H 4.26 0.01 1 318 . 40 VAL HB H 2.22 0.01 1 319 . 40 VAL HG1 H 0.99 0.01 1 320 . 40 VAL HG2 H 0.99 0.01 1 321 . 40 VAL CA C 61.7 0.1 1 322 . 40 VAL CB C 32.7 0.1 1 323 . 40 VAL CG1 C 21.13 0.1 2 324 . 40 VAL CG2 C 20.24 0.1 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 24 '25,26' '45,93,100' '46,94,101' '118,219' '119,220' '124,124,124,225,225,225' '157,158,159' 169 stop_ save_