data_25982 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Peptide model of 4-stranded beta-arch. ; _BMRB_accession_number 25982 _BMRB_flat_file_name bmr25982.str _Entry_type original _Submission_date 2016-03-05 _Accession_date 2016-03-05 _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 Kung Vanessa M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 189 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-02 original BMRB . stop_ _Original_release_date 2016-03-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A designed peptide model of early-stage amyloid structures ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kung Vanessa . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Peptide model of 4-stranded beta-arch' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3218.846 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; XTEIRVXGVTIRMRXSHXFW VQVXXKEFKHX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 NH2 2 1 THR 3 2 GLU 4 3 ILE 5 4 ARG 6 5 VAL 7 6 4FU 8 7 GLY 9 8 VAL 10 9 THR 11 10 ILE 12 11 ARG 13 12 MET 14 13 ARG 15 14 DAL 16 15 SER 17 16 HIS 18 17 DAL 19 18 PHE 20 19 TRP 21 20 VAL 22 21 GLN 23 22 VAL 24 23 DPR 25 24 4G6 26 25 LYS 27 26 GLU 28 27 PHE 29 28 LYS 30 29 HIS 31 30 ACE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_4FU _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '(1R,2S)-cyclohexane-1,2-dicarboxylic acid' _BMRB_code 4FU _PDB_code 4FU _Standard_residue_derivative . _Molecular_mass 172.178 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? OAB OAB O . 0 . ? O1 O1 O . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? HAI HAI H . 0 . ? H112 H112 H . 0 . ? H111 H111 H . 0 . ? HAG HAG H . 0 . ? H12 H12 H . 0 . ? HAL HAL H . 0 . ? HAK HAK H . 0 . ? H14 H14 H . 0 . ? O2 O2 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C11 C9 ? ? SING C11 C12 ? ? SING C9 C8 ? ? SING C12 C13 ? ? DOUB OAB C15 ? ? SING C8 C7 ? ? SING C8 C14 ? ? DOUB C7 O7 ? ? SING C15 C14 ? ? SING C13 C14 ? ? SING C7 O1 ? ? SING C8 H8 ? ? SING C9 H9 ? ? SING C9 HAI ? ? SING C11 H112 ? ? SING C11 H111 ? ? SING C12 HAG ? ? SING C12 H12 ? ? SING C13 HAL ? ? SING C13 HAK ? ? SING C14 H14 ? ? SING C15 O2 ? ? SING O1 H1 ? ? SING O2 H2 ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DPR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PROLINE _BMRB_code DPR _PDB_code DPR _Standard_residue_derivative . _Molecular_mass 115.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_4G6 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 2-methylpropane-1,2-diamine _BMRB_code 4G6 _PDB_code 4G6 _Standard_residue_derivative . _Molecular_mass 88.151 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CAA CAA C . 0 . ? CAF CAF C . 0 . ? CAB CAB C . 0 . ? NAD NAD N . 0 . ? CAE CAE C . 0 . ? NAC NAC N . 0 . ? HAC HAC H . 0 . ? HAB HAB H . 0 . ? HAA HAA H . 0 . ? HAF HAF H . 0 . ? HAD HAD H . 0 . ? HAE HAE H . 0 . ? HAL HAL H . 0 . ? H1 H1 H . 0 . ? HAH HAH H . 0 . ? HAG HAG H . 0 . ? HAI HAI H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING NAC CAE ? ? SING CAE CAF ? ? SING NAD CAF ? ? SING CAF CAA ? ? SING CAF CAB ? ? SING CAA HAC ? ? SING CAA HAB ? ? SING CAA HAA ? ? SING CAB HAF ? ? SING CAB HAD ? ? SING CAB HAE ? ? SING NAD HAL ? ? SING NAD H1 ? ? SING CAE HAH ? ? SING CAE HAG ? ? SING NAC HAI ? ? SING NAC H3 ? ? stop_ save_ save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity '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 _Isotopic_labeling $entity 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.35 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_600_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.8 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 0 1 NH2 HN1 H 8.407 . . 2 1 2 THR HA H 4.354 . . 3 1 2 THR HB H 3.814 . . 4 1 2 THR HG2 H 1.201 . . 5 2 3 GLU H H 8.513 . . 6 2 3 GLU HA H 4.322 . . 7 2 3 GLU HB2 H 1.646 . . 8 2 3 GLU HB3 H 1.372 . . 9 2 3 GLU HG2 H 2.822 . . 10 2 3 GLU HG3 H 2.822 . . 11 3 4 ILE H H 8.621 . . 12 3 4 ILE HA H 4.526 . . 13 3 4 ILE HB H 2.093 . . 14 3 4 ILE HG12 H 1.276 . . 15 3 4 ILE HG13 H 1.089 . . 16 3 4 ILE HG2 H 0.907 . . 17 4 5 ARG H H 8.693 . . 18 4 5 ARG HA H 4.609 . . 19 4 5 ARG HB2 H 1.756 . . 20 4 5 ARG HB3 H 1.756 . . 21 4 5 ARG HG2 H 1.542 . . 22 4 5 ARG HG3 H 1.542 . . 23 4 5 ARG HD2 H 3.079 . . 24 4 5 ARG HD3 H 3.079 . . 25 4 5 ARG HE H 7.215 . . 26 5 6 VAL H H 8.375 . . 27 5 6 VAL HA H 4.373 . . 28 5 6 VAL HG1 H 0.865 . . 29 5 6 VAL HG2 H 0.865 . . 30 6 7 4FU HA1 H 2.619 . . 31 6 7 4FU HA2 H 3.074 . . 32 6 7 4FU HB11 H 1.811 . . 33 6 7 4FU HB12 H 1.938 . . 34 6 7 4FU HB21 H 2.074 . . 35 6 7 4FU HG12 H 2.610 . . 36 6 7 4FU HG21 H 1.394 . . 37 7 8 GLY H H 8.197 . . 38 7 8 GLY HA2 H 4.031 . . 39 7 8 GLY HA3 H 3.837 . . 40 8 9 VAL H H 8.123 . . 41 8 9 VAL HA H 4.213 . . 42 8 9 VAL HB H 2.186 . . 43 8 9 VAL HG1 H 0.947 . . 44 8 9 VAL HG2 H 0.947 . . 45 9 10 THR H H 8.680 . . 46 9 10 THR HA H 4.805 . . 47 9 10 THR HB H 4.019 . . 48 9 10 THR HG2 H 1.081 . . 49 10 11 ILE H H 8.812 . . 50 10 11 ILE HA H 4.360 . . 51 10 11 ILE HB H 1.786 . . 52 10 11 ILE HG2 H 0.816 . . 53 11 12 ARG H H 8.549 . . 54 11 12 ARG HA H 4.385 . . 55 11 12 ARG HB2 H 1.778 . . 56 11 12 ARG HB3 H 1.778 . . 57 11 12 ARG HG2 H 1.541 . . 58 11 12 ARG HG3 H 1.541 . . 59 11 12 ARG HD2 H 3.127 . . 60 11 12 ARG HD3 H 3.127 . . 61 11 12 ARG HE H 7.250 . . 62 11 12 ARG HH11 H 7.114 . . 63 11 12 ARG HH12 H 7.114 . . 64 11 12 ARG HH21 H 7.114 . . 65 11 12 ARG HH22 H 7.114 . . 66 12 13 MET H H 8.848 . . 67 12 13 MET HA H 4.551 . . 68 12 13 MET HB2 H 2.085 . . 69 12 13 MET HB3 H 1.898 . . 70 12 13 MET HG2 H 2.314 . . 71 12 13 MET HG3 H 2.314 . . 72 13 14 ARG H H 8.359 . . 73 13 14 ARG HA H 4.201 . . 74 13 14 ARG HB2 H 1.155 . . 75 13 14 ARG HB3 H 1.155 . . 76 13 14 ARG HG2 H 1.468 . . 77 13 14 ARG HG3 H 1.468 . . 78 13 14 ARG HD2 H 2.829 . . 79 13 14 ARG HD3 H 2.829 . . 80 13 14 ARG HE H 7.542 . . 81 14 15 DAL H H 8.444 . . 82 14 15 DAL HA H 4.341 . . 83 14 15 DAL HB1 H 1.216 . . 84 14 15 DAL HB2 H 1.216 . . 85 14 15 DAL HB3 H 1.216 . . 86 15 16 SER H H 8.407 . . 87 15 16 SER HA H 4.336 . . 88 15 16 SER HB2 H 3.792 . . 89 15 16 SER HB3 H 3.792 . . 90 16 17 HIS H H 8.657 . . 91 16 17 HIS HA H 4.666 . . 92 16 17 HIS HB2 H 3.308 . . 93 16 17 HIS HB3 H 3.203 . . 94 16 17 HIS HD2 H 7.271 . . 95 16 17 HIS HE1 H 8.566 . . 96 17 18 DAL H H 8.184 . . 97 17 18 DAL HA H 4.233 . . 98 17 18 DAL HB1 H 1.120 . . 99 17 18 DAL HB2 H 1.120 . . 100 17 18 DAL HB3 H 1.120 . . 101 18 19 PHE H H 8.317 . . 102 18 19 PHE HA H 4.777 . . 103 18 19 PHE HB2 H 3.088 . . 104 18 19 PHE HB3 H 2.880 . . 105 18 19 PHE HD1 H 7.301 . . 106 18 19 PHE HD2 H 7.301 . . 107 18 19 PHE HE1 H 7.752 . . 108 18 19 PHE HE2 H 7.752 . . 109 18 19 PHE HZ H 7.611 . . 110 19 20 TRP H H 8.450 . . 111 19 20 TRP HA H 4.726 . . 112 19 20 TRP HB2 H 3.111 . . 113 19 20 TRP HB3 H 2.911 . . 114 19 20 TRP HD1 H 7.107 . . 115 19 20 TRP HE1 H 10.085 . . 116 19 20 TRP HE3 H 7.560 . . 117 19 20 TRP HZ2 H 7.045 . . 118 19 20 TRP HZ3 H 7.166 . . 119 19 20 TRP HH2 H 7.425 . . 120 20 21 VAL H H 8.284 . . 121 20 21 VAL HA H 4.090 . . 122 20 21 VAL HB H 1.927 . . 123 20 21 VAL HG1 H 0.869 . . 124 20 21 VAL HG2 H 0.869 . . 125 21 22 GLN H H 8.579 . . 126 21 22 GLN HA H 4.319 . . 127 21 22 GLN HB2 H 2.240 . . 128 21 22 GLN HB3 H 1.947 . . 129 21 22 GLN HG2 H 3.366 . . 130 21 22 GLN HG3 H 3.366 . . 131 21 22 GLN HE21 H 7.187 . . 132 21 22 GLN HE22 H 7.858 . . 133 22 23 VAL H H 7.985 . . 134 22 23 VAL HA H 4.402 . . 135 22 23 VAL HB H 1.948 . . 136 22 23 VAL HG1 H 0.834 . . 137 22 23 VAL HG2 H 0.834 . . 138 23 24 DPR HA H 4.279 . . 139 23 24 DPR HB2 H 2.242 . . 140 23 24 DPR HB3 H 2.242 . . 141 23 24 DPR HD2 H 3.794 . . 142 23 24 DPR HD3 H 3.794 . . 143 23 24 DPR HG2 H 2.019 . . 144 23 24 DPR HG3 H 2.019 . . 145 24 25 4G6 HA2 H 3.565 . . 146 24 25 4G6 HA3 H 3.505 . . 147 24 25 4G6 HM H 1.289 . . 148 24 25 4G6 HN H 8.064 . . 149 25 26 LYS H H 8.620 . . 150 25 26 LYS HA H 4.477 . . 151 25 26 LYS HB2 H 2.429 . . 152 25 26 LYS HB3 H 2.013 . . 153 25 26 LYS HG2 H 1.515 . . 154 25 26 LYS HG3 H 1.515 . . 155 25 26 LYS HD2 H 1.757 . . 156 25 26 LYS HD3 H 1.757 . . 157 25 26 LYS HE2 H 3.013 . . 158 25 26 LYS HE3 H 3.013 . . 159 25 26 LYS HZ H 7.637 . . 160 26 27 GLU H H 8.555 . . 161 26 27 GLU HA H 4.514 . . 162 27 28 PHE H H 8.489 . . 163 27 28 PHE HA H 4.540 . . 164 27 28 PHE HB2 H 2.989 . . 165 27 28 PHE HB3 H 2.989 . . 166 27 28 PHE HD1 H 6.495 . . 167 27 28 PHE HD2 H 6.495 . . 168 27 28 PHE HE1 H 7.252 . . 169 27 28 PHE HE2 H 7.252 . . 170 27 28 PHE HZ H 7.047 . . 171 28 29 LYS H H 8.576 . . 172 28 29 LYS HA H 4.467 . . 173 28 29 LYS HB2 H 1.845 . . 174 28 29 LYS HB3 H 1.845 . . 175 28 29 LYS HG2 H 1.417 . . 176 28 29 LYS HG3 H 1.417 . . 177 28 29 LYS HD2 H 1.730 . . 178 28 29 LYS HD3 H 1.534 . . 179 28 29 LYS HE2 H 3.017 . . 180 28 29 LYS HE3 H 3.017 . . 181 29 30 HIS H H 8.441 . . 182 29 30 HIS HA H 4.908 . . 183 29 30 HIS HB2 H 3.091 . . 184 29 30 HIS HB3 H 2.959 . . 185 29 30 HIS HD2 H 7.128 . . 186 29 30 HIS HE1 H 8.513 . . 187 30 31 ACE H1 H 1.776 . . 188 30 31 ACE H2 H 1.776 . . 189 30 31 ACE H3 H 1.776 . . stop_ save_