data_5400 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Selection of D-amino-acid peptides that bind to Alzheimer's disease amyloid peptide abeta 1-42 by mirror image phage display ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Willbold Dieter . . stop_ _BMRB_accession_number 5400 _BMRB_flat_file_name bmr5400.str _Entry_type new _Submission_date 2002-06-18 _Accession_date 2002-06-18 _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' 224 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Selection of D-amino-acid peptides that bind to Alzheimer's disease amyloid peptide abeta 1-42 by mirror image phage display ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 12898626 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wiesehan K. . . 2 Buder K. . . 3 Linke R. P. . 4 Patt S. . . 5 Stoldt M. . . 6 Unger E. . . 7 Schmitt B. . . 8 Bucci E. . . 9 Willbold Dieter . . stop_ _Journal_abbreviation ChemBioChem _Journal_volume 4 _Journal_issue 8 _Page_first 748 _Page_last 753 _Year 2003 save_ ################################## # Molecular system description # ################################## save_system_Abeta1-42 _Saveframe_category molecular_system _Mol_system_name "beta-amyloid 1-42" _Abbreviation_common Abeta1-42 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "beta-amyloid 1-42" $Abeta1-42 stop_ _System_physical_state denatured _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_Abeta1-42 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "beta-Amyloid 1-42" _Name_variant . _Abbreviation_common Abeta1-42 _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 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 6257 Abeta(1-40) 95.24 40 100.00 100.00 2.73e-14 BMRB 6554 "Alzheimer's disease amyloid" 100.00 42 100.00 100.00 2.78e-15 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 $Abeta1-42 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 $Abeta1-42 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abeta1-42 1.0 uM . DMSO 100 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityINOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; DQF-COSY clean-TOCSY NOESY ; save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* ? . 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 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "beta-amyloid 1-42" 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 H H 8.27 0.02 1 2 1 ASP HA H 4.52 0.02 1 3 1 ASP HB2 H 2.65 0.02 2 4 1 ASP HB3 H 2.48 0.02 2 5 2 ALA H H 8.02 0.02 1 6 2 ALA HA H 4.18 0.02 1 7 2 ALA HB H 1.16 0.02 1 8 3 GLU H H 7.87 0.02 1 9 3 GLU HA H 4.14 0.02 1 10 3 GLU HB2 H 1.79 0.02 2 11 3 GLU HB3 H 1.67 0.02 2 12 3 GLU HG2 H 2.14 0.02 1 13 3 GLU HG3 H 2.14 0.02 1 14 4 PHE H H 7.76 0.02 1 15 4 PHE HA H 4.51 0.02 1 16 4 PHE HB2 H 3.00 0.02 2 17 4 PHE HB3 H 2.75 0.02 2 18 4 PHE HD1 H 7.21 0.02 1 19 4 PHE HD2 H 7.21 0.02 1 20 4 PHE HE1 H 7.15 0.02 1 21 4 PHE HE2 H 7.15 0.02 1 22 5 ARG H H 8.16 0.02 1 23 5 ARG HA H 4.25 0.02 1 24 5 ARG HB2 H 1.90 0.02 1 25 5 ARG HB3 H 1.90 0.02 1 26 5 ARG HG2 H 1.66 0.02 2 27 5 ARG HG3 H 1.45 0.02 2 28 5 ARG HD2 H 3.08 0.02 1 29 5 ARG HD3 H 3.08 0.02 1 30 5 ARG HE H 7.50 0.02 1 31 6 HIS H H 8.20 0.02 1 32 6 HIS HA H 4.58 0.02 1 33 6 HIS HB2 H 3.06 0.02 2 34 6 HIS HB3 H 2.95 0.02 2 35 6 HIS HD1 H 7.32 0.02 1 36 7 ASP H H 8.38 0.02 1 37 7 ASP HA H 4.59 0.02 1 38 7 ASP HB2 H 2.74 0.02 2 39 7 ASP HB3 H 2.51 0.02 2 40 8 SER H H 8.09 0.02 1 41 8 SER HA H 4.25 0.02 1 42 8 SER HB2 H 3.54 0.02 2 43 8 SER HB3 H 3.61 0.02 2 44 9 GLY H H 8.05 0.02 1 45 9 GLY HA2 H 3.71 0.02 2 46 9 GLY HA3 H 3.63 0.02 2 47 10 TYR H H 7.99 0.02 1 48 10 TYR HA H 4.46 0.02 1 49 10 TYR HB2 H 2.86 0.02 2 50 10 TYR HB3 H 2.60 0.02 2 51 10 TYR HD1 H 6.61 0.02 1 52 10 TYR HD2 H 6.61 0.02 1 53 10 TYR HE1 H 6.99 0.02 1 54 10 TYR HE2 H 6.99 0.02 1 55 11 GLU H H 8.20 0.02 1 56 11 GLU HA H 4.30 0.02 1 57 11 GLU HB2 H 1.87 0.02 2 58 11 GLU HB3 H 1.74 0.02 2 59 11 GLU HG2 H 2.23 0.02 1 60 11 GLU HG3 H 2.23 0.02 1 61 12 VAL H H 7.75 0.02 1 62 12 VAL HA H 4.12 0.02 1 63 12 VAL HB H 1.90 0.02 1 64 12 VAL HG1 H 0.79 0.02 1 65 12 VAL HG2 H 0.79 0.02 1 66 13 HIS H H 8.30 0.02 1 67 13 HIS HA H 4.57 0.02 1 68 13 HIS HB2 H 3.03 0.02 2 69 13 HIS HB3 H 2.94 0.02 2 70 14 HIS H H 8.21 0.02 1 71 14 HIS HA H 4.56 0.02 1 72 14 HIS HB2 H 3.03 0.02 2 73 14 HIS HB3 H 2.93 0.02 2 74 15 GLN H H 8.30 0.02 1 75 15 GLN HA H 4.22 0.02 1 76 15 GLN HB2 H 1.87 0.02 2 77 15 GLN HB3 H 1.73 0.02 2 78 15 GLN HG2 H 2.10 0.02 1 79 15 GLN HG3 H 2.10 0.02 1 80 15 GLN HE21 H 7.27 0.02 2 81 15 GLN HE22 H 6.84 0.02 2 82 16 LYS H H 8.22 0.02 1 83 16 LYS HA H 4.24 0.02 1 84 16 LYS HB2 H 1.61 0.02 1 85 16 LYS HB3 H 1.61 0.02 1 86 16 LYS HG2 H 1.27 0.02 1 87 16 LYS HG3 H 1.27 0.02 1 88 16 LYS HD2 H 1.48 0.02 1 89 16 LYS HD3 H 1.48 0.02 1 90 16 LYS HE2 H 2.71 0.02 1 91 16 LYS HE3 H 2.71 0.02 1 92 17 LEU H H 7.97 0.02 1 93 17 LEU HA H 4.32 0.02 1 94 17 LEU HB2 H 1.39 0.02 1 95 17 LEU HB3 H 1.39 0.02 1 96 17 LEU HG H 1.32 0.02 1 97 17 LEU HD1 H 0.79 0.02 1 98 17 LEU HD2 H 0.79 0.02 1 99 18 VAL H H 7.72 0.02 1 100 18 VAL HA H 4.08 0.02 1 101 18 VAL HB H 1.82 0.02 1 102 18 VAL HG1 H 0.69 0.02 1 103 18 VAL HG2 H 0.69 0.02 1 104 19 PHE H H 7.91 0.02 1 105 19 PHE HA H 4.51 0.02 1 106 19 PHE HB2 H 2.93 0.02 2 107 19 PHE HB3 H 2.71 0.02 2 108 19 PHE HD1 H 7.15 0.02 1 109 19 PHE HD2 H 7.15 0.02 1 110 20 PHE H H 8.10 0.02 1 111 20 PHE HA H 4.55 0.02 1 112 20 PHE HB2 H 3.01 0.02 2 113 20 PHE HB3 H 2.80 0.02 2 114 20 PHE HD1 H 7.20 0.02 1 115 20 PHE HD2 H 7.20 0.02 1 116 20 PHE HE1 H 7.16 0.02 1 117 20 PHE HE2 H 7.16 0.02 1 118 21 ALA H H 8.17 0.02 1 119 21 ALA HA H 4.31 0.02 1 120 21 ALA HB H 1.20 0.02 1 121 22 GLU H H 8.01 0.02 1 122 22 GLU HA H 4.30 0.02 1 123 22 GLU HB2 H 1.88 0.02 2 124 22 GLU HB3 H 1.72 0.02 2 125 22 GLU HG2 H 2.24 0.02 1 126 22 GLU HG3 H 2.24 0.02 1 127 23 ASP H H 8.26 0.02 1 128 23 ASP HA H 4.59 0.02 1 129 23 ASP HB2 H 2.70 0.02 2 130 23 ASP HB3 H 2.48 0.02 2 131 24 VAL H H 7.66 0.02 1 132 24 VAL HA H 4.14 0.02 1 133 24 VAL HB H 1.96 0.02 1 134 24 VAL HG1 H 0.81 0.02 1 135 24 VAL HG2 H 0.81 0.02 1 136 25 GLY H H 8.12 0.02 1 137 25 GLY HA2 H 3.80 0.02 2 138 25 GLY HA3 H 3.71 0.02 2 139 26 SER H H 7.95 0.02 1 140 26 SER HA H 4.34 0.02 1 141 26 SER HB2 H 3.57 0.02 2 142 26 SER HB3 H 3.52 0.02 2 143 27 ASN H H 8.25 0.02 1 144 27 ASN HA H 4.54 0.02 1 145 27 ASN HB2 H 2.57 0.02 2 146 27 ASN HB3 H 2.48 0.02 2 147 27 ASN HD21 H 7.44 0.02 2 148 27 ASN HD22 H 6.99 0.02 2 149 28 LYS H H 7.97 0.02 1 150 28 LYS HA H 4.14 0.02 1 151 28 LYS HB2 H 1.70 0.02 1 152 28 LYS HB3 H 1.70 0.02 1 153 28 LYS HG2 H 1.31 0.02 1 154 28 LYS HG3 H 1.31 0.02 1 155 28 LYS HD2 H 1.49 0.02 1 156 28 LYS HD3 H 1.49 0.02 1 157 28 LYS HE2 H 2.74 0.02 1 158 28 LYS HE3 H 2.74 0.02 1 159 29 GLY H H 8.12 0.02 1 160 29 GLY HA2 H 3.68 0.02 2 161 29 GLY HA3 H 3.66 0.02 2 162 30 ALA H H 7.86 0.02 1 163 30 ALA HA H 4.33 0.02 1 164 30 ALA HB H 1.16 0.02 1 165 31 ILE H H 7.91 0.02 1 166 31 ILE HA H 4.15 0.02 1 167 31 ILE HB H 1.71 0.02 1 168 31 ILE HG2 H 1.04 0.02 1 169 31 ILE HG12 H 1.40 0.02 1 170 31 ILE HG13 H 1.40 0.02 1 171 31 ILE HD1 H 0.79 0.02 1 172 32 ILE H H 7.74 0.02 1 173 32 ILE HA H 4.17 0.02 1 174 32 ILE HB H 1.70 0.02 1 175 32 ILE HG2 H 1.06 0.02 1 176 32 ILE HD1 H 0.80 0.02 1 177 33 GLY H H 8.09 0.02 1 178 33 GLY HA2 H 3.77 0.02 2 179 33 GLY HA3 H 3.63 0.02 2 180 34 LEU H H 7.89 0.02 1 181 34 LEU HA H 4.35 0.02 1 182 34 LEU HB2 H 1.41 0.02 1 183 34 LEU HB3 H 1.41 0.02 1 184 34 LEU HG H 1.55 0.02 1 185 34 LEU HD1 H 0.82 0.02 1 186 34 LEU HD2 H 0.82 0.02 1 187 35 MET H H 8.20 0.02 1 188 35 MET HA H 4.40 0.02 1 189 35 MET HB2 H 1.90 0.02 2 190 35 MET HB3 H 1.77 0.02 2 191 35 MET HG2 H 2.42 0.02 2 192 35 MET HG3 H 2.37 0.02 2 193 35 MET HE H 2.01 0.02 1 194 36 VAL H H 7.70 0.02 1 195 36 VAL HA H 4.13 0.02 1 196 36 VAL HB H 1.94 0.02 1 197 36 VAL HG1 H 0.82 0.02 1 198 36 VAL HG2 H 0.82 0.02 1 199 37 GLY H H 8.25 0.02 1 200 37 GLY HA2 H 3.71 0.02 1 201 37 GLY HA3 H 3.71 0.02 1 202 38 GLY H H 8.04 0.02 1 203 38 GLY HA2 H 3.77 0.02 2 204 38 GLY HA3 H 3.73 0.02 2 205 39 VAL H H 7.81 0.02 1 206 39 VAL HA H 4.27 0.02 1 207 39 VAL HB H 1.93 0.02 1 208 39 VAL HG1 H 0.79 0.02 1 209 39 VAL HG2 H 0.79 0.02 1 210 40 VAL H H 7.97 0.02 1 211 40 VAL HA H 4.15 0.02 1 212 40 VAL HB H 1.92 0.02 1 213 40 VAL HG1 H 0.81 0.02 1 214 40 VAL HG2 H 0.81 0.02 1 215 41 ILE H H 7.85 0.02 1 216 41 ILE HA H 4.16 0.02 1 217 41 ILE HB H 1.72 0.02 1 218 41 ILE HG2 H 1.07 0.02 1 219 41 ILE HG12 H 1.39 0.02 1 220 41 ILE HG13 H 1.39 0.02 1 221 41 ILE HD1 H 0.79 0.02 1 222 42 ALA H H 7.84 0.02 1 223 42 ALA HA H 4.17 0.02 1 224 42 ALA HB H 1.16 0.02 1 stop_ save_