data_34033 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Engineering protein stability with atomic precision in a monomeric miniprotein ; _BMRB_accession_number 34033 _BMRB_flat_file_name bmr34033.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 Williams C. . . 3 Hudson K. L. . 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" 38 "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 PPa-CH3 _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 3801.367 _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 4PH 22 GLN 23 ALA 24 ASP 25 LEU 26 ALA 27 LYS 28 4PH 29 GLN 30 LYS 31 ASP 32 LEU 33 ALA 34 ASP 35 4PH 36 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_4PH _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-methyl-L-phenylalanine _BMRB_code 4PH _PDB_code 4PH _Standard_residue_derivative . _Molecular_mass 179.216 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD2 CD2 C . 0 . ? CD1 CD1 C . 0 . ? CE2 CE2 C . 0 . ? CE1 CE1 C . 0 . ? CZ CZ C . 0 . ? C C C . 0 . ? C33 C33 C . 0 . ? O O O . 0 . ? N N N . 0 . ? OXT OXT O . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD2 HD2 H . 0 . ? HD1 HD1 H . 0 . ? HE2 HE2 H . 0 . ? HE1 HE1 H . 0 . ? H33 H33 H . 0 . ? H33A H33A H . 0 . ? H33B H33B H . 0 . ? H H H . 0 . ? H2 H2 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 CB CA ? ? SING N CA ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CD2 CG ? ? SING CG CD1 ? ? SING CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ CE1 ? ? SING CE1 HE1 ? ? SING CZ C33 ? ? DOUB O C ? ? SING C OXT ? ? SING C33 H33 ? ? SING C33 H33A ? ? SING C33 H33B ? ? SING N H ? ? SING N H2 ? ? SING OXT HXT ? ? 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 PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH, 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 2.3 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_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 . . . 0.101329118 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 2.098 0.002 1 2 0 1 ACE H2 H 2.098 0.002 1 3 0 1 ACE H3 H 2.098 0.002 1 4 0 1 ACE CH3 C 26.034 0.000 1 5 1 2 PRO HA H 3.664 0.001 1 6 1 2 PRO HB2 H 1.757 0.001 2 7 1 2 PRO HB3 H 1.896 0.004 2 8 1 2 PRO HG2 H 1.897 0.003 2 9 1 2 PRO HG3 H 1.758 0.003 2 10 1 2 PRO HD2 H 3.496 0.003 2 11 1 2 PRO HD3 H 3.573 0.001 2 12 1 2 PRO CA C 62.591 0.000 1 13 2 3 PRO HA H 4.549 0.002 1 14 2 3 PRO HB2 H 2.372 0.005 2 15 2 3 PRO HB3 H 2.103 0.002 2 16 2 3 PRO HG2 H 1.760 0.002 2 17 2 3 PRO HG3 H 1.708 0.007 2 18 2 3 PRO HD2 H 3.207 0.002 2 19 2 3 PRO HD3 H 3.302 0.006 2 20 3 4 THR H H 8.672 0.008 1 21 3 4 THR HA H 4.337 0.016 1 22 3 4 THR HB H 3.937 0.017 1 23 3 4 THR HG2 H 1.147 0.001 1 24 3 4 THR CA C 64.290 0.000 1 25 3 4 THR CG2 C 23.560 0.000 1 26 3 4 THR N N 114.567 0.000 1 27 4 5 LYS H H 8.686 0.002 1 28 4 5 LYS HA H 2.870 0.004 1 29 4 5 LYS HB2 H 1.425 0.003 2 30 4 5 LYS HB3 H 1.370 0.005 2 31 4 5 LYS HG2 H 1.122 0.005 2 32 4 5 LYS HG3 H 0.647 0.003 2 33 4 5 LYS HD2 H 1.370 0.004 1 34 4 5 LYS HD3 H 1.370 0.004 1 35 4 5 LYS HE2 H 2.864 0.002 2 36 4 5 LYS HE3 H 2.903 0.000 2 37 4 5 LYS N N 128.405 0.000 1 38 5 6 PRO HA H 4.495 0.002 1 39 5 6 PRO HB2 H 2.398 0.001 1 40 5 6 PRO HG2 H 1.664 0.003 2 41 5 6 PRO HG3 H 1.561 0.008 2 42 5 6 PRO HD2 H 3.421 0.003 2 43 5 6 PRO HD3 H 3.101 0.005 2 44 6 7 THR H H 8.584 0.002 1 45 6 7 THR HG2 H 1.192 0.002 1 46 6 7 THR CB C 72.241 0.009 1 47 6 7 THR CG2 C 23.760 0.000 1 48 6 7 THR N N 115.866 0.000 1 49 7 8 LYS H H 8.640 0.002 1 50 7 8 LYS HA H 3.258 0.004 1 51 7 8 LYS HB2 H 1.539 0.000 1 52 7 8 LYS HG2 H 0.952 0.003 1 53 7 8 LYS HG3 H 0.952 0.003 1 54 7 8 LYS HD2 H 1.451 0.002 2 55 7 8 LYS HD3 H 1.334 0.004 2 56 7 8 LYS HE2 H 2.929 0.004 1 57 7 8 LYS HE3 H 2.929 0.004 1 58 7 8 LYS CA C 56.791 0.000 1 59 7 8 LYS N N 127.254 0.000 1 60 8 9 PRO HA H 4.354 0.017 1 61 8 9 PRO HB2 H 2.181 0.014 2 62 8 9 PRO HB3 H 1.777 0.013 2 63 8 9 PRO HG2 H 1.704 0.014 2 64 8 9 PRO HG3 H 1.696 0.005 2 65 8 9 PRO HD2 H 3.006 0.013 2 66 8 9 PRO HD3 H 2.849 0.007 2 67 8 9 PRO CA C 64.748 0.000 1 68 9 10 GLY H H 8.366 0.023 1 69 9 10 GLY HA2 H 3.866 0.020 2 70 9 10 GLY HA3 H 4.009 0.023 2 71 9 10 GLY N N 106.688 0.000 1 72 10 11 ASP H H 8.536 0.003 1 73 10 11 ASP HA H 4.344 0.008 1 74 10 11 ASP HB2 H 2.654 0.005 2 75 10 11 ASP HB3 H 2.530 0.002 2 76 10 11 ASP N N 117.720 0.000 1 77 11 12 ASN H H 8.644 0.003 1 78 11 12 ASN HA H 4.670 0.004 1 79 11 12 ASN HB2 H 2.862 0.005 2 80 11 12 ASN HB3 H 2.863 0.004 2 81 11 12 ASN HD21 H 7.726 0.002 1 82 11 12 ASN HD22 H 7.028 0.003 1 83 11 12 ASN CA C 54.809 0.000 1 84 11 12 ASN CB C 39.586 0.000 1 85 11 12 ASN N N 114.754 0.000 1 86 11 12 ASN ND2 N 111.990 0.007 1 87 12 13 ALA H H 7.489 0.003 1 88 12 13 ALA HA H 4.288 0.001 1 89 12 13 ALA HB H 1.397 0.003 1 90 12 13 ALA CA C 54.706 0.000 1 91 12 13 ALA CB C 21.868 0.000 1 92 12 13 ALA N N 120.868 0.000 1 93 13 14 THR H H 7.700 0.002 1 94 13 14 THR HA H 4.579 0.001 1 95 13 14 THR HB H 4.827 0.002 1 96 13 14 THR HG2 H 1.454 0.001 1 97 13 14 THR CB C 70.309 0.000 1 98 13 14 THR CG2 C 24.477 0.000 1 99 13 14 THR N N 110.064 0.000 1 100 14 15 PRO HA H 4.257 0.000 1 101 14 15 PRO HB2 H 1.980 0.004 2 102 14 15 PRO HB3 H 1.982 0.002 2 103 14 15 PRO HG2 H 2.261 0.001 2 104 14 15 PRO HG3 H 2.091 0.007 2 105 14 15 PRO HD2 H 3.925 0.004 2 106 14 15 PRO HD3 H 3.985 0.001 2 107 14 15 PRO CA C 67.775 0.000 1 108 15 16 GLU H H 9.074 0.005 1 109 15 16 GLU HA H 4.167 0.004 1 110 15 16 GLU HB2 H 1.973 0.003 2 111 15 16 GLU HB3 H 2.141 0.003 2 112 15 16 GLU HG2 H 2.345 0.002 2 113 15 16 GLU HG3 H 2.420 0.014 2 114 15 16 GLU N N 116.636 0.000 1 115 16 17 LYS H H 7.882 0.002 1 116 16 17 LYS HA H 4.179 0.013 1 117 16 17 LYS HB2 H 1.830 0.003 2 118 16 17 LYS HB3 H 2.076 0.003 2 119 16 17 LYS N N 120.750 0.000 1 120 17 18 LEU H H 8.398 0.002 1 121 17 18 LEU HA H 4.157 0.004 1 122 17 18 LEU HB2 H 1.893 0.002 2 123 17 18 LEU HB3 H 1.653 0.004 2 124 17 18 LEU HD1 H 0.863 0.001 2 125 17 18 LEU HD2 H 0.892 0.001 2 126 17 18 LEU CD1 C 25.004 0.000 2 127 17 18 LEU CD2 C 26.959 0.000 2 128 17 18 LEU N N 120.611 0.000 1 129 18 19 ALA H H 8.427 0.003 1 130 18 19 ALA HA H 4.261 0.003 1 131 18 19 ALA HB H 1.521 0.005 1 132 18 19 ALA N N 121.386 0.000 1 133 19 20 LYS H H 8.045 0.002 1 134 19 20 LYS HA H 4.210 0.011 1 135 19 20 LYS HB2 H 1.972 0.002 2 136 19 20 LYS HB3 H 2.045 0.002 2 137 19 20 LYS HG2 H 1.523 0.007 2 138 19 20 LYS HG3 H 1.526 0.007 2 139 19 20 LYS N N 119.950 0.000 1 140 20 21 4PH H H 7.965 0.006 1 141 20 21 4PH H33 H 2.289 0.003 1 142 20 21 4PH H33A H 2.289 0.003 1 143 20 21 4PH H33B H 2.289 0.003 1 144 20 21 4PH C33 C 25.153 0.000 1 145 20 21 4PH N N 117.996 0.000 1 146 20 21 4PH CA C 61.713 0.000 1 147 20 21 4PH CD1 C 133.980 0.000 1 148 20 21 4PH CD2 C 133.980 0.000 1 149 20 21 4PH CE1 C 134.191 0.000 1 150 20 21 4PH CE2 C 134.191 0.000 1 151 20 21 4PH HA H 4.588 0.002 1 152 20 21 4PH HB2 H 3.249 0.005 2 153 20 21 4PH HB3 H 3.174 0.009 2 154 20 21 4PH HD1 H 7.194 0.003 1 155 20 21 4PH HD2 H 7.195 0.003 1 156 20 21 4PH HE1 H 6.974 0.003 1 157 20 21 4PH HE2 H 6.975 0.005 1 158 21 22 GLN H H 8.019 0.013 1 159 21 22 GLN HA H 3.705 0.005 1 160 21 22 GLN HB2 H 2.193 0.014 2 161 21 22 GLN HB3 H 2.180 0.007 2 162 21 22 GLN HG2 H 2.688 0.000 2 163 21 22 GLN HG3 H 2.620 0.002 2 164 21 22 GLN HE21 H 7.092 0.002 1 165 21 22 GLN HE22 H 7.773 0.002 1 166 21 22 GLN CA C 60.682 0.000 1 167 21 22 GLN N N 114.882 0.000 1 168 21 22 GLN NE2 N 111.268 0.010 1 169 22 23 ALA H H 7.974 0.003 1 170 22 23 ALA HA H 4.235 0.002 1 171 22 23 ALA HB H 1.563 0.004 1 172 22 23 ALA CB C 19.965 0.000 1 173 22 23 ALA N N 122.202 0.000 1 174 23 24 ASP H H 9.186 0.002 1 175 23 24 ASP HA H 4.427 0.002 1 176 23 24 ASP HB2 H 2.845 0.006 2 177 23 24 ASP HB3 H 2.475 0.005 2 178 23 24 ASP N N 121.250 0.000 1 179 24 25 LEU H H 9.086 0.003 1 180 24 25 LEU HA H 3.916 0.002 1 181 24 25 LEU HB2 H 1.571 0.008 2 182 24 25 LEU HB3 H 0.931 0.003 2 183 24 25 LEU HD1 H 0.807 0.003 2 184 24 25 LEU HD2 H 0.809 0.002 2 185 24 25 LEU CA C 59.713 0.000 1 186 24 25 LEU N N 123.895 0.000 1 187 25 26 ALA H H 7.811 0.002 1 188 25 26 ALA HA H 4.200 0.001 1 189 25 26 ALA HB H 1.522 0.006 1 190 25 26 ALA N N 120.618 0.000 1 191 26 27 LYS H H 7.931 0.003 1 192 26 27 LYS HA H 4.108 0.006 1 193 26 27 LYS HB2 H 1.928 0.007 2 194 26 27 LYS HB3 H 2.018 0.007 2 195 26 27 LYS HG2 H 1.521 0.007 2 196 26 27 LYS HG3 H 1.520 0.008 2 197 26 27 LYS N N 118.772 0.000 1 198 27 28 4PH H H 8.198 0.003 1 199 27 28 4PH H33 H 2.338 0.001 1 200 27 28 4PH H33A H 2.338 0.001 1 201 27 28 4PH H33B H 2.338 0.001 1 202 27 28 4PH C33 C 25.846 0.000 1 203 27 28 4PH N N 119.122 0.000 1 204 27 28 4PH CD1 C 133.969 0.000 1 205 27 28 4PH CD2 C 133.969 0.000 1 206 27 28 4PH CE1 C 134.237 0.000 1 207 27 28 4PH CE2 C 134.237 0.000 1 208 27 28 4PH HA H 4.444 0.007 1 209 27 28 4PH HB2 H 3.249 0.004 2 210 27 28 4PH HB3 H 3.317 0.002 2 211 27 28 4PH HD1 H 7.066 0.005 1 212 27 28 4PH HD2 H 7.065 0.005 1 213 27 28 4PH HE1 H 7.038 0.005 1 214 27 28 4PH HE2 H 7.038 0.004 1 215 28 29 GLN H H 8.321 0.002 1 216 28 29 GLN HA H 3.641 0.003 1 217 28 29 GLN HB2 H 2.050 0.003 2 218 28 29 GLN HB3 H 2.184 0.003 2 219 28 29 GLN HG2 H 2.561 0.011 2 220 28 29 GLN HG3 H 2.681 0.015 2 221 28 29 GLN HE21 H 7.490 0.015 1 222 28 29 GLN HE22 H 6.997 0.003 1 223 28 29 GLN CA C 60.727 0.000 1 224 28 29 GLN N N 115.082 0.000 1 225 28 29 GLN NE2 N 109.316 0.002 1 226 29 30 LYS H H 7.708 0.002 1 227 29 30 LYS HA H 4.099 0.004 1 228 29 30 LYS HB2 H 1.906 0.002 2 229 29 30 LYS HB3 H 2.046 0.006 2 230 29 30 LYS N N 120.479 0.000 1 231 30 31 ASP H H 8.935 0.002 1 232 30 31 ASP HA H 4.325 0.007 1 233 30 31 ASP HB2 H 2.756 0.003 2 234 30 31 ASP HB3 H 2.525 0.003 2 235 30 31 ASP N N 119.619 0.000 1 236 31 32 LEU H H 8.709 0.003 1 237 31 32 LEU HA H 3.840 0.003 1 238 31 32 LEU HB2 H 1.481 0.002 2 239 31 32 LEU HB3 H 1.381 0.001 2 240 31 32 LEU HD1 H 1.013 0.004 2 241 31 32 LEU HD2 H 0.762 0.003 2 242 31 32 LEU CA C 59.492 0.000 1 243 31 32 LEU N N 120.711 0.000 1 244 32 33 ALA H H 7.600 0.002 1 245 32 33 ALA HA H 4.111 0.002 1 246 32 33 ALA HB H 1.509 0.003 1 247 32 33 ALA N N 121.106 0.000 1 248 33 34 ASP H H 8.161 0.002 1 249 33 34 ASP HA H 4.433 0.001 1 250 33 34 ASP HB2 H 2.677 0.007 2 251 33 34 ASP HB3 H 2.679 0.004 2 252 33 34 ASP N N 116.322 0.000 1 253 34 35 4PH H H 7.976 0.003 1 254 34 35 4PH H33 H 2.285 0.005 1 255 34 35 4PH H33A H 2.285 0.005 1 256 34 35 4PH H33B H 2.285 0.005 1 257 34 35 4PH C33 C 25.271 0.000 1 258 34 35 4PH N N 119.991 0.000 1 259 34 35 4PH CD1 C 134.080 0.000 1 260 34 35 4PH CD2 C 134.080 0.000 1 261 34 35 4PH CE1 C 134.034 0.000 1 262 34 35 4PH CE2 C 134.034 0.000 1 263 34 35 4PH HA H 4.235 0.007 1 264 34 35 4PH HB2 H 3.197 0.005 2 265 34 35 4PH HB3 H 3.092 0.004 2 266 34 35 4PH HD1 H 7.186 0.007 1 267 34 35 4PH HD2 H 7.189 0.004 1 268 34 35 4PH HE1 H 7.168 0.004 1 269 34 35 4PH HE2 H 7.167 0.004 1 stop_ save_