data_6554 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Experimental evidence for a reversible alfa to beta transition of Abeta-(1-42) in aqueous media: a step by step conformational analysis pinpoints the location of the beta conformation seeding ; _BMRB_accession_number 6554 _BMRB_flat_file_name bmr6554.str _Entry_type original _Submission_date 2005-03-18 _Accession_date 2005-03-31 _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 Tomaselli S. . . 2 Esposito V. . . 3 Vangone P. . . 4 'van Nuland' N. A.J. . 5 Bonvin A. M.J.J. . 6 Guerrini R. . . 7 Tancredi T. . . 8 Temussi P. A. . 9 Picone D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 "13C chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-17 original BMRB . stop_ _Original_release_date 2005-03-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The alpha-to-beta Conformational Transition of Alzheimer's Abeta-(1-42) Peptide in Aqueous Media is Reversible: A Step by Step Conformational Analysis Suggests the Location of beta Conformation Seeding. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16444756 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tomaselli S. . . 2 Esposito V. . . 3 Vangone P. . . 4 'van Nuland' N. A.J. . 5 Bonvin A. M.J.J. . 6 Guerrini R. . . 7 Tancredi T. . . 8 Temussi P. A. . 9 Picone D. . . stop_ _Journal_abbreviation Chembiochem. _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 257 _Page_last 267 _Year 2006 _Details . loop_ _Keyword '30 structures' NMR "alzheimer's disease" 'amyloid beta peptide' helix-kink-helix stop_ save_ ################################## # Molecular system description # ################################## save_system_amyloid _Saveframe_category molecular_system _Mol_system_name "Alzheimer's disease amyloid" _Abbreviation_common "Alzheimer's disease amyloid" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Alzheimer's disease amyloid" $amyloid 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_amyloid _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Alzheimer's disease amyloid" _Abbreviation_common "Alzheimer's disease amyloid" _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IA ; 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 41 ILE 42 ALA 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 2.78e-15 BMRB 6257 Abeta(1-40) 95.24 40 100.00 100.00 2.73e-14 PDB 1AMB 'Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide' 66.67 28 100.00 100.00 6.14e-08 PDB 1AMC 'Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide' 66.67 28 100.00 100.00 6.14e-08 PDB 1AML 'The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)' 95.24 40 100.00 100.00 2.73e-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 ; 95.24 40 100.00 100.00 2.73e-14 PDB 1HZ3 "Alzheimer's Disease Amyloid-Beta Peptide (Residues 10-35)" 61.90 26 100.00 100.00 2.46e-06 PDB 1IYT "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" 100.00 42 100.00 100.00 2.78e-15 PDB 1Z0Q "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" 100.00 42 100.00 100.00 2.78e-15 PDB 2BEG "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" 100.00 42 100.00 100.00 2.78e-15 PDB 2G47 'Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)' 95.24 40 100.00 100.00 2.73e-14 PDB 2OTK 'Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein' 95.24 40 100.00 100.00 2.73e-14 PDB 3BAE 'Crystal Structure Of Fab Wo2 Bound To The N Terminal Domain Of Amyloid Beta Peptide (1-28)' 66.67 28 100.00 100.00 6.14e-08 DBJ BAA22264 'amyloid precursor protein [Homo sapiens]' 100.00 770 100.00 100.00 1.63e-17 DBJ BAA84580 'amyloid precursor protein [Sus scrofa]' 100.00 770 100.00 100.00 1.63e-17 DBJ BAD51938 'amyloid beta A4 precursor protein [Macaca fascicularis]' 100.00 696 100.00 100.00 1.63e-17 DBJ BAE01907 'unnamed protein product [Macaca fascicularis]' 100.00 751 100.00 100.00 1.63e-17 DBJ BAG10647 'amyloid beta A4 protein precursor [synthetic construct]' 100.00 770 100.00 100.00 1.63e-17 EMBL CAA30050 'amyloid A4 protein [Homo sapiens]' 100.00 751 100.00 100.00 1.63e-17 EMBL CAA31830 'A4 amyloid protein precursor [Homo sapiens]' 100.00 695 100.00 100.00 1.63e-17 EMBL CAA39589 'amyloid precursor protein [Bos taurus]' 100.00 59 100.00 100.00 7.74e-16 EMBL CAA39590 'amyloid precursor protein [Canis familiaris]' 100.00 58 100.00 100.00 8.07e-16 EMBL CAA39591 'amyloid precursor protein [Cavia sp.]' 100.00 58 100.00 100.00 8.07e-16 GenBank AAA35540 'amyloid protein' 95.24 97 100.00 100.00 8.42e-15 GenBank AAA36829 'amyloid b-protein precursor' 100.00 695 100.00 100.00 1.63e-17 GenBank AAA51564 'amyloid beta protein' 71.43 30 100.00 100.00 6.35e-09 GenBank AAA51722 'amyloid beta-protein precursor' 100.00 412 100.00 100.00 3.22e-17 GenBank AAA51726 'beta-amyloid A4' 100.00 264 100.00 100.00 1.39e-16 PIR A60045 "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" 100.00 57 100.00 100.00 8.56e-16 PIR D60045 "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" 100.00 57 100.00 100.00 8.56e-16 PIR E60045 "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" 100.00 57 100.00 100.00 8.56e-16 PIR G60045 "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" 100.00 57 100.00 100.00 8.56e-16 PIR PQ0438 "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" 100.00 82 100.00 100.00 5.32e-16 PRF 1303338A 'amyloid A4 protein precursor' 100.00 695 100.00 100.00 1.63e-17 PRF 1403400A 'amyloid protein A4' 100.00 751 100.00 100.00 1.63e-17 PRF 1405204A 'amyloid protein' 100.00 42 100.00 100.00 2.78e-15 PRF 1507304A 'beta amyloid peptide precursor' 100.00 412 100.00 100.00 3.22e-17 PRF 1507304B 'beta amyloid peptide precursor' 100.00 574 100.00 100.00 4.58e-17 REF NP_000475 'amyloid beta A4 protein precursor, isoform a [Homo sapiens]' 100.00 770 100.00 100.00 1.63e-17 REF NP_001006601 'amyloid beta A4 protein [Canis lupus familiaris]' 100.00 770 100.00 100.00 1.63e-17 REF NP_001013036 'amyloid beta A4 protein [Pan troglodytes]' 100.00 770 100.00 100.00 1.63e-17 REF NP_001070264 'amyloid beta A4 protein [Bos taurus]' 100.00 695 100.00 100.00 1.63e-17 REF NP_958816 'amyloid beta A4 protein precursor, isoform b [Homo sapiens]' 100.00 751 100.00 100.00 1.63e-17 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 1.63e-17 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 1.63e-17 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 1.63e-17 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 7.74e-16 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 8.07e-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 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $amyloid 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The protein was pretreated with TFA.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $amyloid 2 mM . hexafluoroisopropanol-d2 30 % . H2O 70 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.5 loop_ _Task processing stop_ _Details delaglio save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task refinement 'structure solution' stop_ _Details Guntert save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.0 loop_ _Task collection stop_ _Details bruker save_ save_nmrview _Saveframe_category software _Name nmrview _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details johnson save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model . _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model . _Field_strength 500 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model . _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_13C-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 HFIP C 13 carbon ppm 71 . . . . . 1.0 HFIP H 1 protons ppm 3.88 . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D TOCSY' '2D NOESY' 13C-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Alzheimer's disease amyloid" _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 HA H 4.620 . 1 2 1 1 ASP HB2 H 3.410 . 2 3 2 2 ALA H H 9.003 . 1 4 2 2 ALA HA H 4.560 . 1 5 2 2 ALA HB H 1.652 . 1 6 3 3 GLU H H 8.465 . 1 7 3 3 GLU HA H 4.356 . 1 8 3 3 GLU HB2 H 2.277 . 2 9 3 3 GLU HB3 H 2.322 . 2 10 3 3 GLU HG2 H 2.688 . 2 11 3 3 GLU CA C 58.381 . 1 12 4 4 PHE H H 8.163 . 1 13 4 4 PHE HA H 4.759 . 1 14 4 4 PHE HB2 H 3.390 . 2 15 4 4 PHE HD1 H 7.468 . 3 16 4 4 PHE HE1 H 7.570 . 3 17 4 4 PHE CA C 58.362 . 1 18 5 5 ARG H H 8.225 . 1 19 5 5 ARG HA H 4.328 . 1 20 5 5 ARG HB2 H 2.194 . 2 21 5 5 ARG HB3 H 2.152 . 2 22 5 5 ARG HG2 H 1.904 . 2 23 5 5 ARG HG3 H 1.723 . 2 24 5 5 ARG HD2 H 0.000 . 2 25 5 5 ARG HE H 7.430 . 1 26 6 6 HIS H H 8.601 . 1 27 6 6 HIS HA H 4.822 . 1 28 6 6 HIS HB2 H 3.573 . 2 29 6 6 HIS HB3 H 3.498 . 2 30 6 6 HIS HD2 H 7.526 . 1 31 6 6 HIS CA C 55.972 . 1 32 7 7 ASP H H 8.718 . 1 33 7 7 ASP HA H 4.971 . 1 34 7 7 ASP HB2 H 3.205 . 2 35 7 7 ASP CA C 53.274 . 1 36 8 8 SER H H 8.554 . 1 37 8 8 SER HA H 4.554 . 1 38 8 8 SER HB2 H 4.081 . 2 39 8 8 SER HB3 H 4.154 . 2 40 8 8 SER CA C 59.764 . 1 41 10 10 TYR H H 8.231 . 1 42 10 10 TYR HA H 4.508 . 1 43 10 10 TYR HB2 H 3.372 . 2 44 10 10 TYR HD1 H 7.322 . 3 45 10 10 TYR HE1 H 7.000 . 3 46 10 10 TYR CA C 60.441 . 1 47 11 11 GLU H H 8.599 . 1 48 11 11 GLU HA H 4.352 . 1 49 11 11 GLU HB2 H 2.065 . 2 50 11 11 GLU HB3 H 2.102 . 2 51 11 11 GLU HG2 H 3.431 . 2 52 11 11 GLU CA C 57.965 . 1 53 12 12 VAL H H 8.573 . 1 54 12 12 VAL HA H 4.008 . 1 55 12 12 VAL HB H 2.333 . 1 56 12 12 VAL HG1 H 1.300 . 2 57 12 12 VAL HG2 H 1.137 . 2 58 12 12 VAL CA C 65.387 . 1 59 13 13 HIS H H 8.204 . 1 60 13 13 HIS HA H 4.530 . 1 61 13 13 HIS HB2 H 0.000 . 2 62 13 13 HIS HB3 H 3.480 . 2 63 13 13 HIS HD2 H 7.430 . 1 64 13 13 HIS CA C 57.306 . 1 65 14 14 HIS H H 8.628 . 1 66 14 14 HIS HA H 4.489 . 1 67 14 14 HIS HB2 H 3.344 . 2 68 14 14 HIS HB3 H 3.533 . 2 69 14 14 HIS HD2 H 7.416 . 1 70 14 14 HIS CA C 56.529 . 1 71 15 15 GLN H H 8.533 . 1 72 15 15 GLN HA H 4.199 . 1 73 15 15 GLN HB2 H 2.382 . 2 74 15 15 GLN HB3 H 2.477 . 2 75 15 15 GLN HG2 H 2.580 . 2 76 15 15 GLN HE21 H 6.610 . 1 77 15 15 GLN HE22 H 6.720 . 1 78 15 15 GLN CA C 57.704 . 1 79 16 16 LYS H H 8.243 . 1 80 16 16 LYS HA H 4.351 . 1 81 16 16 LYS HB2 H 2.098 . 2 82 16 16 LYS HB3 H 2.050 . 2 83 16 16 LYS HG2 H 1.902 . 2 84 16 16 LYS HG3 H 1.832 . 2 85 16 16 LYS HE2 H 3.428 . 2 86 16 16 LYS HZ H 7.414 . 1 87 17 17 LEU H H 7.812 . 1 88 17 17 LEU HA H 4.481 . 1 89 17 17 LEU HB2 H 1.967 . 2 90 17 17 LEU HB3 H 1.927 . 2 91 17 17 LEU HG H 1.800 . 1 92 17 17 LEU HD1 H 1.113 . 1 93 17 17 LEU HD2 H 1.154 . 1 94 17 17 LEU CA C 58.525 . 1 95 18 18 VAL H H 7.965 . 1 96 18 18 VAL HA H 3.853 . 1 97 18 18 VAL HB H 2.278 . 1 98 18 18 VAL HG2 H 1.103 . 4 99 18 18 VAL CA C 65.647 . 1 100 19 19 PHE H H 8.277 . 1 101 19 19 PHE HA H 4.626 . 1 102 19 19 PHE HB2 H 3.390 . 2 103 19 19 PHE HB3 H 3.423 . 2 104 19 19 PHE HD1 H 7.431 . 3 105 19 19 PHE HE1 H 7.519 . 3 106 19 19 PHE CA C 59.326 . 1 107 20 20 PHE H H 8.687 . 1 108 20 20 PHE HA H 4.512 . 1 109 20 20 PHE HB2 H 3.541 . 2 110 20 20 PHE HB3 H 3.483 . 2 111 20 20 PHE HD1 H 7.487 . 3 112 20 20 PHE CA C 57.180 . 1 113 21 21 ALA H H 9.099 . 1 114 21 21 ALA HA H 4.169 . 1 115 21 21 ALA HB H 1.780 . 1 116 21 21 ALA CA C 54.412 . 1 117 22 22 GLU H H 8.702 . 1 118 22 22 GLU HA H 4.365 . 1 119 22 22 GLU HB2 H 2.448 . 2 120 22 22 GLU HB3 H 2.362 . 2 121 22 22 GLU HG2 H 2.893 . 2 122 22 22 GLU HG3 H 2.737 . 2 123 23 23 ASP H H 8.453 . 1 124 23 23 ASP HA H 4.770 . 1 125 23 23 ASP HB2 H 3.060 . 2 126 23 23 ASP CA C 54.539 . 1 127 24 24 VAL H H 8.447 . 1 128 24 24 VAL HA H 3.946 . 1 129 24 24 VAL HB H 2.105 . 1 130 24 24 VAL HG1 H 0.916 . 2 131 24 24 VAL HG2 H 1.037 . 2 132 24 24 VAL CA C 64.736 . 1 133 25 25 GLY H H 8.432 . 1 134 25 25 GLY HA2 H 4.083 . 2 135 25 25 GLY CA C 45.368 . 1 136 26 26 SER H H 8.084 . 1 137 26 26 SER HA H 4.655 . 1 138 26 26 SER HB2 H 4.228 . 2 139 26 26 SER HB3 H 4.277 . 2 140 26 26 SER CA C 58.667 . 1 141 27 27 ASN H H 8.205 . 1 142 27 27 ASN HA H 5.059 . 1 143 27 27 ASN HB2 H 3.082 . 2 144 27 27 ASN HB3 H 3.178 . 2 145 27 27 ASN HD21 H 7.567 . 1 146 27 27 ASN HD22 H 6.808 . 1 147 28 28 LYS H H 8.381 . 1 148 28 28 LYS HA H 4.372 . 1 149 28 28 LYS HB2 H 2.135 . 2 150 28 28 LYS HB3 H 2.166 . 2 151 28 28 LYS HD2 H 1.804 . 2 152 28 28 LYS HE2 H 3.178 . 2 153 28 28 LYS HZ H 7.490 . 1 154 29 29 GLY H H 8.492 . 1 155 29 29 GLY HA2 H 4.098 . 2 156 30 30 ALA H H 7.910 . 1 157 30 30 ALA HA H 4.487 . 1 158 30 30 ALA HB H 1.737 . 1 159 30 30 ALA CA C 53.427 . 1 160 31 31 ILE H H 7.777 . 1 161 31 31 ILE HA H 4.151 . 1 162 31 31 ILE HB H 2.231 . 1 163 31 31 ILE HG12 H 1.521 . 1 164 31 31 ILE HG13 H 0.000 . 1 165 31 31 ILE HG2 H 1.221 . 1 166 31 31 ILE HD1 H 1.130 . 1 167 31 31 ILE CA C 62.846 . 1 168 32 32 ILE H H 8.032 . 1 169 32 32 ILE HA H 4.070 . 1 170 32 32 ILE HB H 2.155 . 1 171 32 32 ILE HG12 H 1.483 . 1 172 32 32 ILE HG13 H 1.900 . 1 173 32 32 ILE HG2 H 1.176 . 1 174 32 32 ILE HD1 H 1.110 . 1 175 32 32 ILE CA C 63.668 . 1 176 33 33 GLY H H 8.087 . 1 177 33 33 GLY HA2 H 4.065 . 2 178 34 34 LEU H H 8.101 . 1 179 34 34 LEU HA H 4.453 . 1 180 34 34 LEU HB2 H 1.855 . 2 181 34 34 LEU HB3 H 2.223 . 2 182 34 34 LEU HG H 2.034 . 1 183 34 34 LEU HD1 H 1.110 . 2 184 34 34 LEU HD2 H 1.210 . 2 185 34 34 LEU CA C 59.818 . 1 186 35 35 MET H H 8.437 . 1 187 35 35 MET HA H 4.548 . 1 188 35 35 MET HB2 H 2.580 . 2 189 35 35 MET HB3 H 2.380 . 2 190 35 35 MET HG2 H 2.980 . 2 191 35 35 MET HG3 H 2.812 . 2 192 35 35 MET HE H 0.000 . 1 193 35 35 MET CA C 52.815 . 1 194 36 36 VAL H H 8.801 . 1 195 36 36 VAL HA H 4.184 . 1 196 36 36 VAL HB H 2.449 . 1 197 36 36 VAL HG1 H 1.283 . 2 198 36 36 VAL HG2 H 1.195 . 2 199 36 36 VAL CA C 64.102 . 1 200 37 37 GLY H H 8.269 . 1 201 37 37 GLY HA2 H 4.147 . 2 202 37 37 GLY HA3 H 4.206 . 2 203 38 38 GLY H H 8.149 . 1 204 38 38 GLY HA2 H 4.197 . 2 205 39 39 VAL H H 7.965 . 1 206 39 39 VAL HA H 4.283 . 1 207 39 39 VAL HB H 2.404 . 1 208 39 39 VAL HG1 H 1.182 . 2 209 39 39 VAL HG2 H 1.230 . 2 210 39 39 VAL CA C 62.666 . 1 211 40 40 VAL H H 7.924 . 1 212 40 40 VAL HA H 4.278 . 1 213 40 40 VAL HB H 2.345 . 1 214 40 40 VAL HG1 H 1.178 . 2 215 40 40 VAL HG2 H 1.219 . 2 216 40 40 VAL CA C 62.666 . 1 217 41 41 ILE H H 7.888 . 1 218 41 41 ILE HA H 4.413 . 1 219 41 41 ILE HB H 2.182 . 1 220 41 41 ILE HG12 H 1.435 . 2 221 41 41 ILE HG13 H 1.725 . 2 222 41 41 ILE HG2 H 1.173 . 1 223 41 41 ILE HD1 H 1.094 . 1 224 41 41 ILE CA C 61.747 . 1 225 42 42 ALA H H 7.887 . 1 226 42 42 ALA HA H 4.582 . 1 227 42 42 ALA HB H 1.689 . 1 228 42 42 ALA CA C 50.537 . 1 stop_ save_