data_34032 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Engineering protein stability with atomic precision in a monomeric miniprotein ; _BMRB_accession_number 34032 _BMRB_flat_file_name bmr34032.str _Entry_type original _Submission_date 2016-08-08 _Accession_date 2016-08-08 _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 Baker E. G. . 2 Hudson K. L. . 3 Williams C. . . 4 Bartlett G. G. . 5 Heal J. W. . 6 Sessions R. B. . 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" 199 "13C chemical shifts" 39 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-28 update BMRB 'update entry citation' 2017-05-12 original author 'original release' stop_ _Original_release_date 2017-05-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Engineering protein stability with atomic precision in a monomeric miniprotein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28530710 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baker E. G. . 2 Williams C. . . 3 Hudson K. L. . 4 Bartlett G. G. . 5 Heal J. W. . 6 'Porter Goff' K. L. . 7 Sessions R. B. . 8 Crump M. P. . 9 Woolfson D. N. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_volume 13 _Journal_issue 7 _Journal_ISSN 1552-4469 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 764 _Page_last 770 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PPaOMe _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 3849.365 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; XPPTKPTKPGDNATPEKLAK XQADLAKXQKDLADXX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 PRO 3 PRO 4 THR 5 LYS 6 PRO 7 THR 8 LYS 9 PRO 10 GLY 11 ASP 12 ASN 13 ALA 14 THR 15 PRO 16 GLU 17 LYS 18 LEU 19 ALA 20 LYS 21 0A1 22 GLN 23 ALA 24 ASP 25 LEU 26 ALA 27 LYS 28 0A1 29 GLN 30 LYS 31 ASP 32 LEU 33 ALA 34 ASP 35 0A1 36 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_0A1 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-methyl-L-tyrosine _BMRB_code 0A1 _PDB_code 0A1 _Standard_residue_derivative . _Molecular_mass 195.215 _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 . ? CD1 CD1 C . 0 . ? CE1 CE1 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? CM CM C . 0 . ? CE2 CE2 C . 0 . ? CD2 CD2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HXT HXT H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 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 HN1 ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? SING CB CG ? ? SING CB HBC1 ? ? SING CB HBC2 ? ? SING CG CD1 ? ? DOUB CG CD2 ? ? DOUB CD1 CE1 ? ? SING CD1 HD1 ? ? SING CE1 CZ ? ? SING CE1 HE1 ? ? SING CZ OH ? ? SING OH CM ? ? SING CM HMC1 ? ? SING CM HMC2 ? ? SING CM HMC3 ? ? DOUB CE2 CZ ? ? SING CE2 HE2 ? ? SING CD2 CE2 ? ? SING CD2 HD2 ? ? SING C OXT ? ? DOUB C O ? ? SING HXT OXT ? ? 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_ 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 NA PPalpha_OMe, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 1.8 mM 'natural abundance' Na2HPO4 8.2 mM 'natural abundance' NaCl 137 mM 'natural abundance' NaOH 13.7 mM 'natural abundance' $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . 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 microcryoprobe-equipped save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _Details 'TCI 5mm z-PFG cryogenic probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _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 '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 0.000 internal indirect . . . 0.25144953 TMS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 TMS N 15 'methyl protons' ppm 0.000 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 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D DQF-COSY' 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 2.087 0.002 1 2 0 1 ACE H2 H 2.087 0.002 1 3 0 1 ACE H3 H 2.087 0.002 1 4 0 1 ACE CH3 C 25.987 0.000 1 5 1 2 PRO HA H 3.496 0.001 1 6 1 2 PRO HB2 H 1.855 0.007 2 7 1 2 PRO HB3 H 1.700 0.004 2 8 1 2 PRO HG2 H 1.861 0.005 2 9 1 2 PRO HG3 H 1.861 0.005 2 10 1 2 PRO HD2 H 3.441 0.002 2 11 1 2 PRO HD3 H 3.564 0.002 2 12 1 2 PRO CA C 62.471 0.000 1 13 1 2 PRO CD C 53.074 0.080 1 14 2 3 PRO HA H 4.515 0.001 1 15 2 3 PRO HB2 H 2.081 0.004 2 16 2 3 PRO HB3 H 2.442 0.005 2 17 2 3 PRO HG2 H 1.612 0.008 2 18 2 3 PRO HG3 H 1.613 0.006 2 19 2 3 PRO HD2 H 3.477 0.003 2 20 2 3 PRO HD3 H 3.077 0.008 2 21 3 4 THR H H 8.676 0.002 1 22 3 4 THR HA H 4.112 0.002 1 23 3 4 THR HB H 3.939 0.003 1 24 3 4 THR HG2 H 1.194 0.003 1 25 3 4 THR CA C 64.284 0.000 1 26 3 4 THR CB C 72.155 0.000 1 27 3 4 THR CG2 C 23.790 0.000 1 28 3 4 THR N N 117.149 0.000 1 29 4 5 LYS H H 8.804 0.011 1 30 4 5 LYS HA H 2.949 0.004 1 31 4 5 LYS HB2 H 1.076 0.005 2 32 4 5 LYS HB3 H 1.140 0.000 2 33 4 5 LYS HG2 H 1.197 0.006 1 34 4 5 LYS HG3 H 1.196 0.006 1 35 4 5 LYS HD2 H 0.603 0.005 2 36 4 5 LYS HD3 H 1.517 0.007 2 37 4 5 LYS HE2 H 2.836 0.001 2 38 4 5 LYS HE3 H 2.836 0.001 2 39 4 5 LYS CA C 56.666 0.000 1 40 4 5 LYS N N 129.174 0.000 1 41 5 6 PRO HA H 4.542 0.003 1 42 5 6 PRO HB2 H 2.390 0.003 2 43 5 6 PRO HB3 H 2.116 0.006 2 44 5 6 PRO HG2 H 1.701 0.004 2 45 5 6 PRO HG3 H 1.739 0.000 2 46 5 6 PRO HD2 H 3.259 0.003 2 47 5 6 PRO HD3 H 3.157 0.004 2 48 6 7 THR H H 8.768 0.002 1 49 6 7 THR HA H 4.299 0.002 1 50 6 7 THR HB H 3.941 0.002 1 51 6 7 THR HG2 H 1.140 0.002 1 52 6 7 THR CA C 63.553 0.000 1 53 6 7 THR N N 115.782 0.000 1 54 7 8 LYS H H 8.780 0.016 1 55 7 8 LYS HA H 3.324 0.004 1 56 7 8 LYS HB2 H 1.552 0.001 1 57 7 8 LYS HG2 H 0.992 0.004 1 58 7 8 LYS HG3 H 0.992 0.004 1 59 7 8 LYS HD2 H 1.307 0.003 2 60 7 8 LYS HD3 H 1.411 0.003 2 61 7 8 LYS HE2 H 2.938 0.004 1 62 7 8 LYS HE3 H 2.939 0.004 1 63 7 8 LYS CA C 56.970 0.000 1 64 7 8 LYS N N 127.647 0.000 1 65 8 9 PRO HA H 4.361 0.002 1 66 8 9 PRO HB2 H 1.778 0.005 2 67 8 9 PRO HB3 H 2.158 0.007 2 68 8 9 PRO HG2 H 1.687 0.013 2 69 8 9 PRO HG3 H 1.688 0.015 2 70 8 9 PRO HD2 H 2.819 0.005 2 71 8 9 PRO HD3 H 2.975 0.013 2 72 8 9 PRO CA C 64.661 0.000 1 73 9 10 GLY H H 8.373 0.001 1 74 9 10 GLY HA2 H 4.017 0.006 2 75 9 10 GLY HA3 H 3.883 0.006 2 76 9 10 GLY CA C 46.234 0.025 1 77 9 10 GLY N N 107.116 0.000 1 78 10 11 ASP H H 8.547 0.001 1 79 10 11 ASP HA H 4.335 0.007 1 80 10 11 ASP HB2 H 2.654 0.008 2 81 10 11 ASP HB3 H 2.523 0.003 2 82 10 11 ASP N N 118.154 0.000 1 83 11 12 ASN H H 8.649 0.001 1 84 11 12 ASN HA H 4.672 0.001 1 85 11 12 ASN HB2 H 2.862 0.002 1 86 11 12 ASN HB3 H 2.862 0.002 1 87 11 12 ASN HD21 H 7.725 0.001 1 88 11 12 ASN HD22 H 7.026 0.000 1 89 11 12 ASN CA C 54.762 0.000 1 90 11 12 ASN CB C 39.575 0.000 1 91 11 12 ASN N N 115.114 0.000 1 92 11 12 ASN ND2 N 112.473 0.003 1 93 12 13 ALA H H 7.444 0.001 1 94 12 13 ALA HA H 4.291 0.001 1 95 12 13 ALA HB H 1.394 0.002 1 96 12 13 ALA CA C 54.600 0.000 1 97 12 13 ALA CB C 21.874 0.000 1 98 12 13 ALA N N 121.220 0.000 1 99 13 14 THR H H 7.723 0.002 1 100 13 14 THR HA H 4.575 0.001 1 101 13 14 THR HB H 4.830 0.001 1 102 13 14 THR HG2 H 1.454 0.001 1 103 13 14 THR CA C 61.786 0.000 1 104 13 14 THR CB C 70.428 0.000 1 105 13 14 THR N N 110.544 0.000 1 106 14 15 PRO HA H 4.253 0.002 1 107 14 15 PRO HB2 H 1.977 0.005 2 108 14 15 PRO HB3 H 1.978 0.003 2 109 14 15 PRO HG2 H 2.261 0.002 2 110 14 15 PRO HG3 H 2.091 0.004 2 111 14 15 PRO HD2 H 3.983 0.002 2 112 14 15 PRO HD3 H 3.925 0.003 2 113 14 15 PRO CA C 67.795 0.000 1 114 14 15 PRO CD C 52.382 0.000 1 115 15 16 GLU H H 9.071 0.001 1 116 15 16 GLU HA H 4.162 0.004 1 117 15 16 GLU HB2 H 2.140 0.002 2 118 15 16 GLU HB3 H 1.970 0.002 2 119 15 16 GLU HG2 H 2.418 0.013 2 120 15 16 GLU HG3 H 2.339 0.001 2 121 15 16 GLU CG C 38.681 0.022 1 122 15 16 GLU N N 117.006 0.000 1 123 16 17 LYS H H 7.873 0.001 1 124 16 17 LYS HA H 4.180 0.018 1 125 16 17 LYS HB2 H 1.837 0.004 2 126 16 17 LYS HB3 H 2.077 0.002 2 127 16 17 LYS N N 121.320 0.000 1 128 17 18 LEU H H 8.407 0.007 1 129 17 18 LEU HA H 4.145 0.004 1 130 17 18 LEU HB2 H 1.878 0.002 2 131 17 18 LEU HB3 H 1.658 0.004 2 132 17 18 LEU HD1 H 0.867 0.006 2 133 17 18 LEU HD2 H 0.891 0.003 2 134 17 18 LEU N N 121.053 0.000 1 135 18 19 ALA H H 8.426 0.005 1 136 18 19 ALA HA H 4.249 0.004 1 137 18 19 ALA HB H 1.517 0.003 1 138 18 19 ALA N N 121.613 0.000 1 139 19 20 LYS H H 8.036 0.002 1 140 19 20 LYS HA H 4.207 0.003 1 141 19 20 LYS HB2 H 1.970 0.002 2 142 19 20 LYS HB3 H 2.036 0.004 2 143 19 20 LYS N N 120.275 0.000 1 144 20 21 0A1 N N 118.290 0.000 1 145 20 21 0A1 CD1 C 135.192 0.000 1 146 20 21 0A1 CD2 C 135.192 0.000 1 147 20 21 0A1 CE1 C 118.285 0.000 1 148 20 21 0A1 CE2 C 118.285 0.000 1 149 20 21 0A1 CM C 59.823 0.000 1 150 20 21 0A1 HA H 4.591 0.002 1 151 20 21 0A1 HBC1 H 3.035 0.000 1 152 20 21 0A1 HBC2 H 3.193 0.038 1 153 20 21 0A1 HD1 H 7.254 0.003 1 154 20 21 0A1 HD2 H 7.253 0.003 1 155 20 21 0A1 HE1 H 6.716 0.003 1 156 20 21 0A1 HE2 H 6.717 0.004 1 157 20 21 0A1 HMC1 H 3.768 0.001 1 158 20 21 0A1 HMC2 H 3.768 0.001 1 159 20 21 0A1 HMC3 H 3.768 0.001 1 160 21 22 GLN H H 8.092 0.001 1 161 21 22 GLN HA H 3.661 0.002 1 162 21 22 GLN HB2 H 2.204 0.006 2 163 21 22 GLN HB3 H 2.171 0.011 2 164 21 22 GLN HG2 H 2.624 0.002 1 165 21 22 GLN HG3 H 2.624 0.002 1 166 21 22 GLN HE21 H 7.761 0.001 1 167 21 22 GLN HE22 H 7.097 0.001 1 168 21 22 GLN CA C 60.753 0.000 1 169 21 22 GLN N N 115.760 0.000 1 170 21 22 GLN NE2 N 111.415 0.005 1 171 22 23 ALA H H 7.985 0.006 1 172 22 23 ALA HA H 4.236 0.003 1 173 22 23 ALA HB H 1.563 0.003 1 174 22 23 ALA CB C 19.947 0.000 1 175 22 23 ALA N N 122.593 0.000 1 176 23 24 ASP H H 9.223 0.001 1 177 23 24 ASP HA H 4.426 0.004 1 178 23 24 ASP HB2 H 2.850 0.002 2 179 23 24 ASP HB3 H 2.465 0.015 2 180 23 24 ASP N N 121.498 0.000 1 181 24 25 LEU H H 9.145 0.001 1 182 24 25 LEU HA H 3.916 0.004 1 183 24 25 LEU HB2 H 1.424 0.022 2 184 24 25 LEU HB3 H 1.597 0.005 2 185 24 25 LEU HD1 H 0.867 0.002 2 186 24 25 LEU HD2 H 0.788 0.008 2 187 24 25 LEU CA C 59.793 0.000 1 188 24 25 LEU N N 124.356 0.000 1 189 25 26 ALA H H 7.799 0.001 1 190 25 26 ALA HA H 4.202 0.000 1 191 25 26 ALA HB H 1.517 0.003 1 192 25 26 ALA N N 121.057 0.000 1 193 26 27 LYS H H 7.933 0.001 1 194 26 27 LYS HA H 4.106 0.008 1 195 26 27 LYS HB2 H 2.014 0.004 2 196 26 27 LYS HB3 H 1.929 0.005 2 197 26 27 LYS HG2 H 1.520 0.002 1 198 26 27 LYS HG3 H 1.520 0.002 1 199 26 27 LYS N N 119.219 0.000 1 200 27 28 0A1 N N 119.392 0.000 1 201 27 28 0A1 CD1 C 135.481 0.000 1 202 27 28 0A1 CD2 C 135.481 0.000 1 203 27 28 0A1 CE1 C 118.440 0.000 1 204 27 28 0A1 CE2 C 118.440 0.000 1 205 27 28 0A1 CM C 59.874 0.000 1 206 27 28 0A1 HA H 4.429 0.004 1 207 27 28 0A1 HBC1 H 3.321 0.001 2 208 27 28 0A1 HBC2 H 3.256 0.001 2 209 27 28 0A1 HD1 H 7.112 0.003 1 210 27 28 0A1 HD2 H 7.111 0.002 1 211 27 28 0A1 HE1 H 6.808 0.002 1 212 27 28 0A1 HE2 H 6.808 0.002 1 213 27 28 0A1 HMC1 H 3.815 0.006 1 214 27 28 0A1 HMC2 H 3.815 0.006 1 215 27 28 0A1 HMC3 H 3.815 0.006 1 216 28 29 GLN H H 8.376 0.001 1 217 28 29 GLN HA H 3.606 0.003 1 218 28 29 GLN HB2 H 2.204 0.006 1 219 28 29 GLN HB3 H 2.204 0.006 1 220 28 29 GLN HG2 H 2.705 0.003 2 221 28 29 GLN HG3 H 2.575 0.003 2 222 28 29 GLN HE21 H 7.531 0.001 1 223 28 29 GLN HE22 H 7.017 0.001 1 224 28 29 GLN CA C 60.777 0.000 1 225 28 29 GLN N N 115.966 0.000 1 226 28 29 GLN NE2 N 109.667 0.009 1 227 29 30 LYS H H 7.658 0.001 1 228 29 30 LYS HA H 4.101 0.005 1 229 29 30 LYS HB2 H 1.911 0.007 2 230 29 30 LYS HB3 H 2.052 0.003 2 231 29 30 LYS HG2 H 1.513 0.005 2 232 29 30 LYS HG3 H 1.514 0.006 2 233 29 30 LYS N N 120.923 0.000 1 234 30 31 ASP H H 9.001 0.002 1 235 30 31 ASP HA H 4.322 0.003 1 236 30 31 ASP HB2 H 2.519 0.002 2 237 30 31 ASP HB3 H 2.747 0.002 2 238 30 31 ASP N N 120.000 0.000 1 239 31 32 LEU H H 8.846 0.001 1 240 31 32 LEU HA H 3.830 0.007 1 241 31 32 LEU HB2 H 1.509 0.007 2 242 31 32 LEU HB3 H 0.896 0.002 2 243 31 32 LEU HD1 H 0.752 0.015 2 244 31 32 LEU HD2 H 0.791 0.003 2 245 31 32 LEU N N 121.342 0.000 1 246 32 33 ALA H H 7.595 0.001 1 247 32 33 ALA HA H 4.110 0.003 1 248 32 33 ALA HB H 1.519 0.002 1 249 32 33 ALA N N 121.669 0.000 1 250 33 34 ASP H H 8.136 0.001 1 251 33 34 ASP HA H 4.430 0.001 1 252 33 34 ASP HB2 H 2.696 0.002 1 253 33 34 ASP HB3 H 2.696 0.002 1 254 33 34 ASP N N 116.623 0.000 1 255 34 35 0A1 N N 120.599 0.000 1 256 34 35 0A1 CD1 C 135.315 0.000 1 257 34 35 0A1 CD2 C 135.315 0.000 1 258 34 35 0A1 CE1 C 118.714 0.000 1 259 34 35 0A1 CE2 C 118.714 0.000 1 260 34 35 0A1 CM C 59.877 0.000 1 261 34 35 0A1 HA H 4.185 0.002 1 262 34 35 0A1 HBC1 H 3.221 0.003 2 263 34 35 0A1 HBC2 H 3.085 0.002 2 264 34 35 0A1 HD1 H 7.249 0.003 1 265 34 35 0A1 HD2 H 7.248 0.002 1 266 34 35 0A1 HE1 H 6.912 0.001 1 267 34 35 0A1 HE2 H 6.912 0.001 1 268 34 35 0A1 HMC1 H 3.801 0.001 1 269 34 35 0A1 HMC2 H 3.801 0.001 1 270 34 35 0A1 HMC3 H 3.801 0.001 1 stop_ save_