data_6554 #Corrected using PDB structure: 1IYTA # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.30 N/A N/A N/A N/A -0.23 # #bmr6554.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6554.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.05 N/A N/A N/A N/A +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.760 N/A N/A N/A N/A 0.168 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.166 N/A N/A N/A N/A 0.309 # ####################### # 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 ; 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_ _BMRB_accession_number 6554 _BMRB_flat_file_name bmr6554.str _Entry_type new _Submission_date 2005-03-18 _Accession_date 2005-03-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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' 1 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _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 _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 _Page_first 257 _Page_last 267 _Year 2006 loop_ _Keyword "amyloid beta peptide" "helix-kink-helix" "alzheimer's disease" NMR "30 structures" 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1Z0Q . . stop_ save_ ######################## # Monomeric polymers # ######################## save_amyloid _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Alzheimer's disease amyloid" _Name_variant . _Abbreviation_common "Alzheimer's disease amyloid" _Mol_thiol_state 'not present' ############################## # 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 2006-06-22 _Sequence_homology_query_revised_last_date 2006-06-19 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 6257 Abeta(1-40) 105.00 40 100 100 7e-16 BMRB 5057 Ab 105.00 40 98 98 3e-15 BMRB 5400 "beta-Amyloid 1-42" 100.00 42 100 100 8e-17 PDB 1HZ3 "A Chain A, Alzheimer's Disease Amyloid-BetaPeptide (Residues 10-35)" 161.54 26 100 100 3e-07 PDB 1AMB "Alzheimer's Disease Amyloid Beta-Peptide(Residues 1 - 28) (E.C. Number Not Assigned) (Nmr,Minimized Average Structure)" 150.00 28 100 100 3e-09 PDB 1AMC "Alzheimer's Disease Amyloid Beta-Peptide(Residues 1 - 28) (E.C. Number Not Assigned) (Nmr, 5Structures)" 150.00 28 100 100 3e-09 PDB 1AML "The Alzheimer`s Disease Amyloid A4 Peptide(Residues 1-40)" 105.00 40 100 100 7e-16 PDB 1BA4 "The Solution Structure Of AmyloidBeta-Peptide (1-40) In A Water-Micelle Environment. IsThe Membrane-Spanning Domain Where We Think It Is?Nmr, 10 Structures" 105.00 40 100 100 7e-16 PDB 1BA6 "Solution Structure Of TheMethionine-Oxidized Amyloid Beta-Peptide (1-40). DoesOxidation Affect Conformational Switching? Nmr, 10Structures" 105.00 40 98 98 3e-15 PDB 1IYT "A Chain A, Solution Structure Of TheAlzheimer's Disease Amyloid Beta- Peptide (1-42)" 100.00 42 100 100 8e-17 PDB 2BEG "A Chain A, 3d Structure Of Alzheimer'sAbeta(1-42) Fibrils" 100.00 42 100 100 8e-17 DBJ BAB71958.2 "amyloid precursor protein [Homosapiens]" 80.77 52 98 100 3e-16 DBJ BAD51938.1 "amyloid beta A4 precursor protein[Macaca fascicularis]" 6.03 696 100 100 8e-17 DBJ BAE01907.1 "unnamed protein product [Macacafascicularis]" 5.59 751 100 100 8e-17 DBJ BAA22264.1 "amyloid precursor protein [Homo sapiens]" 5.45 770 100 100 8e-17 DBJ BAA84580.1 "amyloid precursor protein [Sus scrofa]" 5.45 770 100 100 8e-17 EMBL CAA39592.1 "amyloid precursor protein [Sus scrofa]" 73.68 57 100 100 8e-17 EMBL CAA39593.1 "amyloid precursor protein [Ursusmaritimus]" 73.68 57 100 100 8e-17 EMBL CAA68374.1 "unnamed protein product [Homo sapiens]" 6.04 695 100 100 8e-17 EMBL CAH93439.1 "hypothetical protein [Pongo pygmaeus]" 6.04 695 100 100 8e-17 EMBL CAA30050.1 "amyloid A4 protein [Homo sapiens]" 5.59 751 100 100 8e-17 GenBank AAG00593.1 "beta-amyloid precursor protein 695isoform [Gallus gallus]" 6.04 695 100 100 8e-17 GenBank AAR97727.1 "beta amyloid precursor protein isoformAPP695 [Canis familiaris]" 6.04 695 100 100 8e-17 GenBank AAG00594.1 "beta-amyloid precursor protein 751isoform [Gallus gallus]" 5.59 751 100 100 8e-17 GenBank AAR97728.1 "beta amyloid precursor protein isoformAPP751 [Canis familiaris]" 5.59 751 100 100 8e-17 GenBank AAR97726.1 "beta amyloid precursor protein isoformAPP770 [Canis familiaris]" 5.45 770 100 100 8e-17 PIR A60045 "Alzheimer's disease amyloid beta/A4 proteinprecursor - dog (fragment)" 73.68 57 100 100 8e-17 PIR D60045 "Alzheimer's disease amyloid beta/A4 proteinprecursor - bovine (fragment)" 73.68 57 100 100 8e-17 PIR E60045 "Alzheimer's disease amyloid beta/A4 proteinprecursor - sheep (fragment)" 73.68 57 100 100 8e-17 PIR F60045 "Alzheimer's disease amyloid beta/A4 proteinprecursor - pig (fragment)" 73.68 57 100 100 8e-17 PIR G60045 "Alzheimer's disease amyloid beta/A4 proteinprecursor - guinea pig (fragment)" 73.68 57 100 100 8e-17 PRF 1405204A "amyloid protein" 100.00 42 100 100 8e-17 PRF 1507304C "beta amyloid peptide precursor" 25.45 165 100 100 8e-17 PRF 1507304A "beta amyloid peptide precursor" 10.19 412 100 100 8e-17 PRF 1507304B "beta amyloid peptide precursor" 7.32 574 100 100 8e-17 PRF 1403400A "amyloid protein A4" 5.59 751 100 100 8e-17 REF NP_958817.1 "amyloid beta A4 protein precursor,isoform c [Homo sapiens]" 6.04 695 100 100 8e-17 REF NP_958816.1 "amyloid beta A4 protein precursor,isoform b [Homo sapiens]" 5.59 751 100 100 8e-17 REF NP_989639.1 "amyloid beta A4 protein [Gallusgallus]" 5.59 751 100 100 8e-17 REF NP_000475.1 "amyloid beta A4 protein precursor,isoform a [Homo sapiens]" 5.45 770 100 100 8e-17 REF NP_001006601.1 "amyloid beta A4 protein [Canisfamiliaris]" 5.45 770 100 100 8e-17 SWISS-PROT Q29149 "A4_URSMA Amyloid beta A4 protein (APP)(ABPP) (Alzheimer disease amyloid A4 protein homolog)[Contains: Soluble APP-beta (S-APP-beta); CTF-alpha;Beta-amyloid protein 42 (Beta-APP42); Beta-amyloidprotein 40 (Beta-APP40); Gamma-CTF(59) (Gamma-secretaseC-terminal fragment 59); Gamma-CTF(57) (Gamma-secretaseC-terminal fragment 57)]" 73.68 57 100 100 8e-17 SWISS-PROT Q28748 "A4_RABIT Amyloid beta A4 protein (APP)(ABPP) (Alzheimer disease amyloid A4 protein homolog)[Contains: Soluble APP-beta (S-APP-beta); CTF-alpha;Beta-amyloid protein 42 (Beta-APP42); Beta-amyloidprotein 40 (Beta-APP40); Gamma-CTF(59) (Gamma-secretaseC-terminal fragment 59); Gamma-CTF(57) (Gamma-secretaseC-terminal fragment 57)]" 72.41 58 100 100 8e-17 SWISS-PROT Q28757 "A4_SHEEP Amyloid beta A4 protein (APP)(ABPP) (Alzheimer disease amyloid A4 protein homolog)[Contains: Soluble APP-beta (S-APP-beta); CTF-alpha;Beta-amyloid protein 42 (Beta-APP42); Beta-amyloidprotein 40 (Beta-APP40); Gamma-CTF(59) (Gamma-secretaseC-terminal fragment 59); Gamma-CTF(57) (Gamma-secretaseC-terminal fragment 57)]" 72.41 58 100 100 8e-17 SWISS-PROT P05067 "A4_HUMAN Amyloid beta A4 protein precursor(APP) (ABPP) (Alzheimer disease amyloid protein)(Cerebral vascular amyloid peptide) (CVAP) (Proteasenexin-II) (PN-II) (APPI) (PreA4) [Contains: SolubleAPP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta);C99; Beta-amyloid protein 42 (Beta-APP42); Beta-amyloidprotein 40 (Beta-APP40); C83; P3(42); P3(40);Gamma-CTF(59) (Gamma-secretase C-terminal fragment 59)(Amyloid intracellular domain 59) (AID(59));Gamma-CTF(57) (Gamma-secretase C-terminal fragment 57)(Amyloid intracellular domain 57) (AID(57));Gamma-CTF(50) (Gamma-secretase C-terminal fragment 50)(Amyloid intracellular domain 50) (AID(50)); C31]" 5.45 770 100 100 8e-17 SWISS-PROT Q5IS80 "A4_PANTR Amyloid beta A4 protein precursor(APP) (ABPP) (Alzheimer disease amyloid protein homolog)[Contains: Soluble APP-alpha (S-APP-alpha); SolubleAPP-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-secretaseC-terminal fragment 59); Gamma-CTF(57) (Gamma-secretaseC-terminal fragment 57); Gamma-CTF(50) (Gamma-secretaseC-terminal fragment 50); C31]" 5.45 770 100 100 8e-17 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 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ? _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ? _Field_strength 500 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ? _Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D TOCSY 2D NOESY 13C-HSQC ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 300 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 protons ppm 3.88 . . . . . 1.0 HFIP C 13 carbon ppm 71 . . . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _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 4.62 . 1 2 1 ASP HB2 H 3.41 . 2 3 2 ALA H H 9.00 . 1 4 2 ALA HA H 4.56 . 1 5 2 ALA HB H 1.65 . 1 6 3 GLU H H 8.46 . 1 7 3 GLU HA H 4.36 . 1 8 3 GLU HB2 H 2.28 . 2 9 3 GLU HB3 H 2.32 . 2 10 3 GLU HG2 H 2.69 . 2 11 3 GLU CA C 58.38 . 1 12 4 PHE H H 8.16 . 1 13 4 PHE HA H 4.76 . 1 14 4 PHE HB2 H 3.39 . 2 15 4 PHE HD1 H 7.47 . 3 16 4 PHE HE1 H 7.57 . 3 17 5 ARG H H 8.22 . 1 18 5 ARG HA H 4.33 . 1 19 5 ARG HB2 H 2.19 . 2 20 5 ARG HB3 H 2.15 . 2 21 5 ARG HG2 H 1.90 . 2 22 5 ARG HG3 H 1.72 . 2 23 5 ARG HD2 H 0.00 . 2 24 5 ARG HE H 7.43 . 1 25 6 HIS H H 8.60 . 1 26 6 HIS HA H 4.82 . 1 27 6 HIS HB2 H 3.57 . 2 28 6 HIS HB3 H 3.50 . 2 29 6 HIS HD2 H 7.53 . 1 30 7 ASP H H 8.72 . 1 31 7 ASP HA H 4.97 . 1 32 7 ASP HB2 H 3.21 . 2 33 8 SER H H 8.55 . 1 34 8 SER HA H 4.55 . 1 35 8 SER HB2 H 4.08 . 2 36 8 SER HB3 H 4.15 . 2 37 10 TYR H H 8.23 . 1 38 10 TYR HA H 4.51 . 1 39 10 TYR HB2 H 3.37 . 2 40 10 TYR HD1 H 7.32 . 3 41 10 TYR HE1 H 7.00 . 3 42 11 GLU H H 8.60 . 1 43 11 GLU HA H 4.35 . 1 44 11 GLU HB2 H 2.06 . 2 45 11 GLU HB3 H 2.10 . 2 46 11 GLU HG2 H 3.43 . 2 47 12 VAL H H 8.57 . 1 48 12 VAL HA H 4.01 . 1 49 12 VAL HB H 2.33 . 1 50 12 VAL HG1 H 1.30 . 2 51 12 VAL HG2 H 1.14 . 2 52 13 HIS H H 8.20 . 1 53 13 HIS HA H 4.53 . 1 54 13 HIS HB2 H 0.00 . 2 55 13 HIS HB3 H 3.48 . 2 56 13 HIS HD2 H 7.43 . 1 57 14 HIS H H 8.63 . 1 58 14 HIS HA H 4.49 . 1 59 14 HIS HB2 H 3.34 . 2 60 14 HIS HB3 H 3.53 . 2 61 14 HIS HD2 H 7.42 . 1 62 15 GLN H H 8.53 . 1 63 15 GLN HA H 4.20 . 1 64 15 GLN HB2 H 2.38 . 2 65 15 GLN HB3 H 2.48 . 2 66 15 GLN HG2 H 2.58 . 2 67 15 GLN HE21 H 6.61 . 3 68 15 GLN HE22 H 6.72 . 3 69 16 LYS H H 8.24 . 1 70 16 LYS HA H 4.35 . 1 71 16 LYS HB2 H 2.10 . 2 72 16 LYS HB3 H 2.05 . 2 73 16 LYS HG2 H 1.90 . 2 74 16 LYS HG3 H 1.83 . 2 75 16 LYS HE2 H 3.43 . 2 76 16 LYS HZ H 7.41 . 1 77 17 LEU H H 7.81 . 1 78 17 LEU HA H 4.48 . 1 79 17 LEU HB2 H 1.97 . 2 80 17 LEU HB3 H 1.93 . 2 81 17 LEU HG H 1.80 . 1 82 17 LEU HD1 H 1.11 . 1 83 17 LEU HD2 H 1.15 . 1 84 18 VAL H H 7.96 . 1 85 18 VAL HA H 3.85 . 1 86 18 VAL HB H 2.28 . 1 87 18 VAL HG2 H 1.10 . 4 88 19 PHE H H 8.28 . 1 89 19 PHE HA H 4.63 . 1 90 19 PHE HB2 H 3.39 . 2 91 19 PHE HB3 H 3.42 . 2 92 19 PHE HD1 H 7.43 . 3 93 19 PHE HE1 H 7.52 . 3 94 20 PHE H H 8.69 . 1 95 20 PHE HA H 4.51 . 1 96 20 PHE HB2 H 3.54 . 2 97 20 PHE HB3 H 3.48 . 2 98 20 PHE HD1 H 7.49 . 3 99 21 ALA H H 9.10 . 1 100 21 ALA HA H 4.17 . 1 101 21 ALA HB H 1.78 . 1 102 22 GLU H H 8.70 . 1 103 22 GLU HA H 4.37 . 1 104 22 GLU HB2 H 2.45 . 2 105 22 GLU HB3 H 2.36 . 2 106 22 GLU HG2 H 2.89 . 2 107 22 GLU HG3 H 2.74 . 2 108 23 ASP H H 8.45 . 1 109 23 ASP HA H 4.77 . 1 110 23 ASP HB2 H 3.06 . 2 111 24 VAL H H 8.45 . 1 112 24 VAL HA H 3.95 . 1 113 24 VAL HB H 2.10 . 1 114 24 VAL HG1 H 0.92 . 2 115 24 VAL HG2 H 1.04 . 2 116 25 GLY H H 8.43 . 1 117 25 GLY HA2 H 4.08 . 2 118 26 SER H H 8.08 . 1 119 26 SER HA H 4.66 . 1 120 26 SER HB2 H 4.23 . 2 121 26 SER HB3 H 4.28 . 2 122 27 ASN H H 8.21 . 1 123 27 ASN HA H 5.06 . 1 124 27 ASN HB2 H 3.08 . 2 125 27 ASN HB3 H 3.18 . 2 126 27 ASN HD21 H 7.57 . 3 127 27 ASN HD22 H 6.81 . 3 128 28 LYS H H 8.38 . 1 129 28 LYS HA H 4.37 . 1 130 28 LYS HB2 H 2.13 . 2 131 28 LYS HB3 H 2.17 . 2 132 28 LYS HD2 H 1.80 . 2 133 28 LYS HE2 H 3.18 . 2 134 28 LYS HZ H 7.49 . 1 135 29 GLY H H 8.49 . 1 136 29 GLY HA2 H 4.10 . 2 137 30 ALA H H 7.91 . 1 138 30 ALA HA H 4.49 . 1 139 30 ALA HB H 1.74 . 1 140 31 ILE H H 7.78 . 1 141 31 ILE HA H 4.15 . 1 142 31 ILE HB H 2.23 . 1 143 31 ILE HG12 H 1.52 . 1 144 31 ILE HG13 H 0.00 . 1 145 31 ILE HG2 H 1.22 . 1 146 31 ILE HD1 H 1.13 . 1 147 32 ILE H H 8.03 . 1 148 32 ILE HA H 4.07 . 1 149 32 ILE HB H 2.15 . 1 150 32 ILE HG12 H 1.48 . 1 151 32 ILE HG13 H 1.90 . 1 152 32 ILE HG2 H 1.18 . 1 153 32 ILE HD1 H 1.11 . 1 154 33 GLY H H 8.09 . 1 155 33 GLY HA2 H 4.07 . 2 156 34 LEU H H 8.10 . 1 157 34 LEU HA H 4.45 . 1 158 34 LEU HB2 H 1.85 . 2 159 34 LEU HB3 H 2.22 . 2 160 34 LEU HG H 2.03 . 1 161 34 LEU HD1 H 1.11 . 2 162 34 LEU HD2 H 1.21 . 2 163 35 MET H H 8.44 . 1 164 35 MET HA H 4.55 . 1 165 35 MET HB2 H 2.58 . 2 166 35 MET HB3 H 2.38 . 2 167 35 MET HG2 H 2.98 . 2 168 35 MET HG3 H 2.81 . 2 169 35 MET HE H 0.00 . 1 170 36 VAL H H 8.80 . 1 171 36 VAL HA H 4.18 . 1 172 36 VAL HB H 2.45 . 1 173 36 VAL HG1 H 1.28 . 2 174 36 VAL HG2 H 1.20 . 2 175 37 GLY H H 8.27 . 1 176 37 GLY HA2 H 4.15 . 2 177 37 GLY HA3 H 4.21 . 2 178 38 GLY H H 8.15 . 1 179 38 GLY HA2 H 4.20 . 2 180 39 VAL H H 7.96 . 1 181 39 VAL HA H 4.28 . 1 182 39 VAL HB H 2.40 . 1 183 39 VAL HG1 H 1.18 . 2 184 39 VAL HG2 H 1.23 . 2 185 40 VAL H H 7.92 . 1 186 40 VAL HA H 4.28 . 1 187 40 VAL HB H 2.35 . 1 188 40 VAL HG1 H 1.18 . 2 189 40 VAL HG2 H 1.22 . 2 190 41 ILE H H 7.89 . 1 191 41 ILE HA H 4.41 . 1 192 41 ILE HB H 2.18 . 1 193 41 ILE HG12 H 1.44 . 2 194 41 ILE HG13 H 1.73 . 2 195 41 ILE HG2 H 1.17 . 1 196 41 ILE HD1 H 1.09 . 1 197 42 ALA H H 7.89 . 1 198 42 ALA HA H 4.58 . 1 199 42 ALA HB H 1.69 . 1 stop_ save_