data_34295 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Stabilising and Understanding a Miniprotein by Rational Design. ; _BMRB_accession_number 34295 _BMRB_flat_file_name bmr34295.str _Entry_type original _Submission_date 2018-06-26 _Accession_date 2018-06-26 _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 'Porter Goff' K. L. . 2 Williams C. . . 3 Baker E. G. . 4 Nicol D. . . 5 Samphire J. L. . 6 Zieleniewski F. L. . 7 Crump M. P. . 8 Woolfson D. N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 213 "13C chemical shifts" 35 "15N chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-31 update BMRB 'update entry citation' 2019-07-02 original author 'original release' stop_ _Original_release_date 2019-07-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Stabilizing and Understanding a Miniprotein by Rational Redesign. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31251570 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Porter Goff' K. L. . 2 Nicol D. . . 3 Williams C. . . 4 Crump M. P. . 5 Zieleniewski F. . . 6 Samphire J. . . 7 Baker E. G. . 8 Woolfson D. N. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 58 _Journal_issue 28 _Journal_ASTM BICHAW _Journal_ISSN 0006-2960 _Journal_CSD 0033 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3060 _Page_last 3064 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PPaTyr _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3791.348 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; XPPKKPKKPGDNATPEKLAA YEKELAAYEKELAAYX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 PRO 3 2 PRO 4 3 LYS 5 4 LYS 6 5 PRO 7 6 LYS 8 7 LYS 9 8 PRO 10 9 GLY 11 10 ASP 12 11 ASN 13 12 ALA 14 13 THR 15 14 PRO 16 15 GLU 17 16 LYS 18 17 LEU 19 18 ALA 20 19 ALA 21 20 TYR 22 21 GLU 23 22 LYS 24 23 GLU 25 24 LEU 26 25 ALA 27 26 ALA 28 27 TYR 29 28 GLU 30 29 LYS 31 30 GLU 32 31 LEU 33 32 ALA 34 33 ALA 35 34 TYR 36 35 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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_ 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Streptococcus mutans' 1309 Bacteria . Streptococcus mutans 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM Optimised PPa-TYR, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 2.7 mM KCL, 137 mM NaCl, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' Na2HPO4 8.2 mM 'natural abundance' KH2PO4 1.8 mM 'natural abundance' KCL 2.7 mM 'natural abundance' NaCl 137 mM 'natural abundance' D2O 10 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version 2.3.1 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name VNMR _Version 4 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_6 _Saveframe_category software _Name NMRDraw _Version 9.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_7 _Saveframe_category software _Name NMRPipe _Version 9.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details '1.7mm TCI cryoprobe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details '5mm cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_100ms_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 100ms NOESY' _Sample_label $sample_1 save_ save_2D_100ms_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 100ms NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_250ms_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 250ms NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_250ms_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 250ms NOESY' _Sample_label $sample_1 save_ save_1H-13N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13N HSQC' _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 'ionic strength' 0.1698 . M pH 7.4 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TMS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 TMS H 1 'methyl protons' ppm 0 internal direct . . . 1 TMS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 100ms NOESY' '2D 1H-1H TOCSY' '1H-15N HSQC' '2D 1H-1H 250ms NOESY' '1H-13N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 ACE H1 H 2.096 0.006 1 2 0 1 ACE H2 H 2.096 0.006 1 3 0 1 ACE H3 H 2.096 0.006 1 4 0 1 ACE CH3 H 23.405 0.000 1 5 1 2 PRO HA H 3.532 0.021 1 6 1 2 PRO HB2 H 1.923 0.000 1 7 1 2 PRO HB3 H 1.923 0.000 1 8 1 2 PRO HG2 H 1.922 0.001 2 9 1 2 PRO HG3 H 1.866 0.005 2 10 1 2 PRO HD2 H 3.566 0.006 2 11 1 2 PRO HD3 H 3.522 0.020 2 12 1 2 PRO CA C 59.814 0.000 1 13 2 3 PRO HA H 4.413 0.009 1 14 2 3 PRO HB2 H 2.338 0.033 2 15 2 3 PRO HB3 H 1.981 0.012 2 16 2 3 PRO HG2 H 1.686 0.004 2 17 2 3 PRO HG3 H 1.742 0.011 2 18 2 3 PRO HD2 H 3.138 0.011 2 19 2 3 PRO HD3 H 3.219 0.014 2 20 2 3 PRO CA C 61.792 0.000 1 21 2 3 PRO CD C 48.893 0.006 1 22 3 4 LYS H H 8.736 0.006 1 23 3 4 LYS HA H 4.325 0.010 1 24 3 4 LYS HB2 H 1.684 0.000 1 25 3 4 LYS HB3 H 1.684 0.000 1 26 3 4 LYS HE2 H 2.994 0.000 1 27 3 4 LYS HE3 H 2.994 0.000 1 28 3 4 LYS N N 122.219 0.000 1 29 4 5 LYS H H 8.630 0.005 1 30 4 5 LYS HA H 3.146 0.011 1 31 4 5 LYS HB2 H 1.494 0.000 2 32 4 5 LYS HB3 H 1.250 0.022 2 33 4 5 LYS HG2 H 0.702 0.004 1 34 4 5 LYS HG3 H 0.702 0.004 1 35 4 5 LYS HD2 H 1.566 0.000 1 36 4 5 LYS HD3 H 1.566 0.000 1 37 4 5 LYS HE2 H 2.985 0.000 2 38 4 5 LYS HE3 H 2.981 0.004 2 39 4 5 LYS CA C 53.919 0.000 1 40 4 5 LYS N N 128.845 0.000 1 41 5 6 PRO HA H 4.404 0.008 1 42 5 6 PRO HB2 H 2.405 0.006 2 43 5 6 PRO HB3 H 1.925 0.010 2 44 5 6 PRO HG2 H 1.667 0.010 2 45 5 6 PRO HG3 H 1.718 0.000 2 46 5 6 PRO HD2 H 3.449 0.005 2 47 5 6 PRO HD3 H 3.028 0.006 2 48 5 6 PRO CA C 61.771 0.000 1 49 6 7 LYS H H 8.727 0.006 1 50 6 7 LYS HA H 4.185 0.009 1 51 6 7 LYS HB2 H 1.682 0.007 1 52 6 7 LYS HB3 H 1.682 0.007 1 53 6 7 LYS HG2 H 1.356 0.000 1 54 6 7 LYS HG3 H 1.356 0.000 1 55 6 7 LYS HD2 H 1.421 0.001 2 56 6 7 LYS HD3 H 1.422 0.000 2 57 6 7 LYS HE2 H 2.997 0.002 1 58 6 7 LYS HE3 H 2.997 0.002 1 59 6 7 LYS N N 123.851 0.000 1 60 7 8 LYS H H 8.549 0.003 1 61 7 8 LYS HA H 3.518 0.004 1 62 7 8 LYS HB2 H 1.531 0.021 2 63 7 8 LYS HB3 H 1.570 0.005 2 64 7 8 LYS HG2 H 1.041 0.004 2 65 7 8 LYS HG3 H 1.363 0.005 2 66 7 8 LYS HD2 H 1.578 0.000 1 67 7 8 LYS HD3 H 1.578 0.000 1 68 7 8 LYS HE2 H 2.950 0.007 2 69 7 8 LYS HE3 H 2.955 0.003 2 70 7 8 LYS CA C 54.214 0.000 1 71 7 8 LYS N N 127.980 0.000 1 72 8 9 PRO HA H 4.331 0.005 1 73 8 9 PRO HB2 H 1.755 0.011 2 74 8 9 PRO HB3 H 1.672 0.010 2 75 8 9 PRO HG2 H 2.168 0.009 1 76 8 9 PRO HD2 H 2.799 0.010 2 77 8 9 PRO HD3 H 2.969 0.010 2 78 8 9 PRO CA C 62.146 0.000 1 79 8 9 PRO CD C 49.705 0.000 1 80 9 10 GLY H H 8.354 0.002 1 81 9 10 GLY HA2 H 3.871 0.009 2 82 9 10 GLY HA3 H 4.038 0.009 2 83 9 10 GLY CA C 43.710 0.003 1 84 9 10 GLY N N 108.328 0.000 1 85 10 11 ASP H H 8.522 0.003 1 86 10 11 ASP HA H 4.329 0.009 1 87 10 11 ASP HB2 H 2.652 0.011 2 88 10 11 ASP HB3 H 2.537 0.010 2 89 10 11 ASP CB C 40.024 0.004 1 90 10 11 ASP N N 119.162 0.000 1 91 11 12 ASN H H 8.638 0.007 1 92 11 12 ASN HA H 4.667 0.004 1 93 11 12 ASN HB2 H 2.864 0.008 2 94 11 12 ASN HB3 H 2.867 0.006 2 95 11 12 ASN HD21 H 7.720 0.002 1 96 11 12 ASN HD22 H 7.020 0.002 1 97 11 12 ASN CA C 52.135 0.000 1 98 11 12 ASN CB C 36.985 0.000 1 99 11 12 ASN N N 116.249 0.000 1 100 11 12 ASN ND2 N 113.664 0.005 1 101 12 13 ALA H H 7.449 0.009 1 102 12 13 ALA HA H 4.290 0.007 1 103 12 13 ALA HB H 1.420 0.038 1 104 12 13 ALA CA C 52.044 0.000 1 105 12 13 ALA CB C 21.949 0.000 1 106 12 13 ALA N N 122.598 0.000 1 107 13 14 THR H H 7.790 0.006 1 108 13 14 THR HA H 4.576 0.008 1 109 13 14 THR HB H 4.837 0.004 1 110 13 14 THR HG1 H 5.767 0.000 1 111 13 14 THR HG2 H 1.450 0.005 1 112 13 14 THR CA C 59.206 0.000 1 113 13 14 THR CB C 67.815 0.000 1 114 13 14 THR N N 111.964 0.000 1 115 14 15 PRO HA H 4.259 0.012 1 116 14 15 PRO HB2 H 1.968 0.006 2 117 14 15 PRO HB3 H 2.095 0.005 2 118 14 15 PRO HG2 H 2.262 0.009 2 119 14 15 PRO HG3 H 2.430 0.008 2 120 14 15 PRO HD2 H 3.944 0.026 2 121 14 15 PRO HD3 H 3.959 0.022 2 122 14 15 PRO CA C 65.179 0.000 1 123 14 15 PRO CD C 49.792 0.000 1 124 15 16 GLU H H 9.082 0.005 1 125 15 16 GLU HA H 4.153 0.011 1 126 15 16 GLU HB2 H 2.131 0.010 2 127 15 16 GLU HB3 H 1.978 0.013 2 128 15 16 GLU HG2 H 2.436 0.011 2 129 15 16 GLU HG3 H 2.333 0.010 2 130 15 16 GLU N N 118.003 0.000 1 131 16 17 LYS H H 7.901 0.005 1 132 16 17 LYS HA H 4.243 0.008 1 133 16 17 LYS HB2 H 2.086 0.006 2 134 16 17 LYS HB3 H 1.875 0.008 2 135 16 17 LYS HG2 H 1.550 0.000 2 136 16 17 LYS HG3 H 1.391 0.000 2 137 16 17 LYS HE2 H 3.020 0.000 1 138 16 17 LYS HE3 H 3.020 0.000 1 139 16 17 LYS CA C 58.053 0.000 1 140 16 17 LYS N N 122.960 0.000 1 141 17 18 LEU H H 8.407 0.003 1 142 17 18 LEU HA H 4.150 0.007 1 143 17 18 LEU HB2 H 1.657 0.037 2 144 17 18 LEU HB3 H 1.861 0.011 2 145 17 18 LEU HD1 H 0.847 0.000 2 146 17 18 LEU HD2 H 0.884 0.000 2 147 17 18 LEU N N 122.152 0.000 1 148 18 19 ALA H H 8.367 0.005 1 149 18 19 ALA HA H 4.271 0.000 1 150 18 19 ALA HB H 1.513 0.008 1 151 18 19 ALA N N 122.215 0.000 1 152 19 20 ALA H H 7.963 0.003 1 153 19 20 ALA HA H 4.227 0.008 1 154 19 20 ALA HB H 1.599 0.007 1 155 19 20 ALA N N 121.794 0.000 1 156 20 21 TYR H H 8.075 0.003 1 157 20 21 TYR HA H 4.482 0.005 1 158 20 21 TYR HB2 H 3.189 0.008 2 159 20 21 TYR HB3 H 3.246 0.007 2 160 20 21 TYR HD1 H 7.151 0.029 1 161 20 21 TYR HD2 H 7.151 0.029 1 162 20 21 TYR HE1 H 6.572 0.009 1 163 20 21 TYR HE2 H 6.572 0.009 1 164 20 21 TYR CA C 60.208 0.000 1 165 20 21 TYR N N 120.415 0.000 1 166 21 22 GLU H H 8.249 0.005 1 167 21 22 GLU HA H 3.661 0.007 1 168 21 22 GLU HB2 H 2.113 0.002 2 169 21 22 GLU HB3 H 2.154 0.001 2 170 21 22 GLU HG2 H 2.554 0.004 2 171 21 22 GLU HG3 H 2.394 0.004 2 172 21 22 GLU CA C 59.098 0.049 1 173 21 22 GLU N N 118.620 0.000 1 174 22 23 LYS H H 7.631 0.012 1 175 22 23 LYS HA H 4.145 0.015 1 176 22 23 LYS HB2 H 1.999 0.009 2 177 22 23 LYS HB3 H 2.001 0.006 2 178 22 23 LYS HG2 H 1.639 0.009 1 179 22 23 LYS HG3 H 1.639 0.009 1 180 22 23 LYS HD2 H 1.459 0.000 1 181 22 23 LYS HD3 H 1.459 0.000 1 182 22 23 LYS HE2 H 3.007 0.000 1 183 22 23 LYS HE3 H 3.007 0.000 1 184 22 23 LYS N N 119.856 0.000 1 185 23 24 GLU H H 8.370 0.005 1 186 23 24 GLU HA H 4.084 0.003 1 187 23 24 GLU HB2 H 1.986 0.006 2 188 23 24 GLU HB3 H 2.230 0.008 2 189 23 24 GLU HG2 H 2.558 0.004 2 190 23 24 GLU HG3 H 2.225 0.001 2 191 23 24 GLU N N 122.454 0.000 1 192 24 25 LEU H H 9.226 0.001 1 193 24 25 LEU HA H 3.943 0.006 1 194 24 25 LEU HB2 H 1.463 0.008 2 195 24 25 LEU HB3 H 1.571 0.001 2 196 24 25 LEU HD1 H 0.860 0.005 2 197 24 25 LEU HD2 H 0.902 0.003 2 198 24 25 LEU CA C 57.346 0.000 1 199 24 25 LEU N N 123.915 0.000 1 200 25 26 ALA H H 7.749 0.004 1 201 25 26 ALA HA H 4.228 0.002 1 202 25 26 ALA HB H 1.513 0.012 1 203 25 26 ALA N N 121.208 0.000 1 204 26 27 ALA H H 7.798 0.006 1 205 26 27 ALA HA H 4.205 0.004 1 206 26 27 ALA HB H 1.560 0.008 1 207 26 27 ALA N N 121.301 0.000 1 208 27 28 TYR H H 8.300 0.004 1 209 27 28 TYR HA H 4.370 0.007 1 210 27 28 TYR HB2 H 3.240 0.007 2 211 27 28 TYR HB3 H 3.341 0.005 2 212 27 28 TYR HD1 H 7.064 0.007 1 213 27 28 TYR HD2 H 7.064 0.007 1 214 27 28 TYR HE1 H 6.655 0.006 1 215 27 28 TYR HE2 H 6.655 0.006 1 216 27 28 TYR CA C 60.172 0.000 1 217 27 28 TYR CB C 37.257 0.005 1 218 27 28 TYR CD1 C 133.127 0.000 1 219 27 28 TYR CD2 C 133.127 0.000 1 220 27 28 TYR CE1 C 117.367 0.000 1 221 27 28 TYR CE2 C 117.367 0.000 1 222 27 28 TYR N N 121.950 0.000 1 223 28 29 GLU H H 8.647 0.002 1 224 28 29 GLU HA H 3.587 0.009 1 225 28 29 GLU HB2 H 2.014 0.004 2 226 28 29 GLU HB3 H 2.103 0.000 2 227 28 29 GLU HG2 H 2.384 0.006 2 228 28 29 GLU HG3 H 2.621 0.001 2 229 28 29 GLU N N 119.047 0.000 1 230 29 30 LYS H H 7.647 0.009 1 231 29 30 LYS HA H 4.096 0.010 1 232 29 30 LYS HB2 H 1.961 0.009 1 233 29 30 LYS HB3 H 1.961 0.009 1 234 29 30 LYS HG2 H 1.600 0.002 2 235 29 30 LYS HG3 H 1.602 0.001 2 236 29 30 LYS HD2 H 1.423 0.000 1 237 29 30 LYS HD3 H 1.423 0.000 1 238 29 30 LYS HE2 H 2.993 0.000 1 239 29 30 LYS HE3 H 2.993 0.000 1 240 29 30 LYS N N 120.252 0.000 1 241 30 31 GLU H H 8.243 0.003 1 242 30 31 GLU HA H 4.062 0.007 1 243 30 31 GLU HB2 H 1.958 0.000 2 244 30 31 GLU HB3 H 1.992 0.005 2 245 30 31 GLU HG2 H 2.119 0.001 2 246 30 31 GLU HG3 H 2.238 0.003 2 247 30 31 GLU N N 121.939 0.000 1 248 31 32 LEU H H 8.996 0.004 1 249 31 32 LEU HA H 3.835 0.008 1 250 31 32 LEU HB2 H 1.516 0.008 2 251 31 32 LEU HB3 H 1.389 0.008 2 252 31 32 LEU HD1 H 0.830 0.009 2 253 31 32 LEU HD2 H 0.919 0.010 2 254 31 32 LEU CA C 57.033 0.000 1 255 31 32 LEU N N 122.212 0.000 1 256 32 33 ALA H H 7.671 0.003 1 257 32 33 ALA HA H 4.117 0.005 1 258 32 33 ALA HB H 1.469 0.000 1 259 32 33 ALA CA C 53.881 0.000 1 260 32 33 ALA N N 121.118 0.000 1 261 33 34 ALA H H 7.475 0.006 1 262 33 34 ALA HA H 4.206 0.010 1 263 33 34 ALA HB H 1.461 0.007 1 264 33 34 ALA N N 119.237 0.000 1 265 34 35 TYR H H 7.922 0.004 1 266 34 35 TYR HA H 4.162 0.008 1 267 34 35 TYR HB2 H 3.189 0.005 2 268 34 35 TYR HB3 H 3.063 0.009 2 269 34 35 TYR HD1 H 7.180 0.008 1 270 34 35 TYR HD2 H 7.180 0.008 1 271 34 35 TYR HE1 H 6.779 0.006 1 272 34 35 TYR HE2 H 6.779 0.006 1 273 34 35 TYR CB C 38.423 0.000 1 274 34 35 TYR CD1 C 132.685 0.000 1 275 34 35 TYR CD2 C 132.685 0.000 1 276 34 35 TYR CE1 C 117.507 0.000 1 277 34 35 TYR CE2 C 117.507 0.000 1 278 34 35 TYR N N 120.697 0.000 1 stop_ save_