data_30642 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone-modified variant of zinc finger 2 from the transcription factor Sp1 DNA binding domain: Aib in the metal-binding turn ; _BMRB_accession_number 30642 _BMRB_flat_file_name bmr30642.str _Entry_type original _Submission_date 2019-07-19 _Accession_date 2019-07-19 _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 Rao S. R. . 2 Horne W. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 195 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-19 original BMRB . stop_ _Original_release_date 2019-09-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone-modified variant of zinc finger 2 from the transcription factor Sp1 DNA binding domain: Aib in the metal-binding turn ; _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 Rao S. R. . 2 Horne W. S. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Transcription factor Sp1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION' $entity_ZN 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 3725.295 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; RPFXCTWXGCGKRFTRSDEL QRHKRTHTGEKX ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 PRO 3 PHE 4 NLE 5 CYS 6 THR 7 TRP 8 AIB 9 GLY 10 CYS 11 GLY 12 LYS 13 ARG 14 PHE 15 THR 16 ARG 17 SER 18 ASP 19 GLU 20 LEU 21 GLN 22 ARG 23 HIS 24 LYS 25 ARG 26 THR 27 HIS 28 THR 29 GLY 30 GLU 31 LYS 32 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code AIB _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _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 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 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 C ? ? SING CA CB1 ? ? SING CA CB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HO2 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? 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_ save_chem_comp_NLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORLEUCINE _BMRB_code NLE _PDB_code NLE _Standard_residue_derivative . _Molecular_mass 131.173 _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 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT 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 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 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 HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . 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 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.5 mM zinc finger 2 from transcription factor Sp1 DNA-binding domain, Aib turn variant, 10 mM [U-2H] TRIS, 0.05 mM DSS, 1.8 mM zinc chloride, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' TRIS 10 mM [U-2H] DSS 0.05 mM 'natural abundance' 'zinc chloride' 1.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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 'ionic strength' 10 . mM pH 6 . pH* pressure 1 . atm temperature 298 . 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 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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 TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' 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 1 1 ARG HA H 4.181 0.000 1 2 1 1 ARG HB2 H 1.761 0.001 1 3 1 1 ARG HB3 H 1.761 0.001 1 4 1 1 ARG HG2 H 1.579 0.001 1 5 1 1 ARG HG3 H 1.579 0.001 1 6 1 1 ARG HD2 H 3.115 0.001 1 7 1 1 ARG HD3 H 3.115 0.001 1 8 2 2 PRO HA H 4.500 0.001 1 9 2 2 PRO HB2 H 2.188 0.002 2 10 2 2 PRO HB3 H 1.625 0.001 2 11 2 2 PRO HG2 H 1.956 0.002 2 12 2 2 PRO HG3 H 1.873 0.001 2 13 2 2 PRO HD2 H 3.696 0.001 2 14 2 2 PRO HD3 H 3.575 0.003 2 15 3 3 PHE H H 8.565 0.000 1 16 3 3 PHE HA H 4.631 0.002 1 17 3 3 PHE HB2 H 3.059 0.001 2 18 3 3 PHE HB3 H 2.955 0.001 2 19 3 3 PHE HD1 H 7.180 0.000 1 20 3 3 PHE HD2 H 7.180 0.000 1 21 3 3 PHE HE1 H 7.429 0.001 1 22 3 3 PHE HE2 H 7.429 0.001 1 23 4 4 NLE H H 8.420 0.001 1 24 4 4 NLE HA H 4.978 0.001 1 25 4 4 NLE HB2 H 1.537 0.004 2 26 4 4 NLE HB3 H 1.707 0.001 2 27 4 4 NLE HG2 H 1.071 0.000 2 28 4 4 NLE HG3 H 1.106 0.003 2 29 4 4 NLE QD H 1.202 0.002 1 30 4 4 NLE QE H 0.804 0.001 1 31 5 5 CYS H H 9.110 0.000 1 32 5 5 CYS HA H 4.580 0.001 1 33 5 5 CYS HB2 H 3.425 0.000 2 34 5 5 CYS HB3 H 2.901 0.000 2 35 6 6 THR HA H 4.507 0.001 1 36 6 6 THR HB H 4.675 0.000 1 37 6 6 THR HG2 H 1.276 0.000 1 38 7 7 TRP H H 8.851 0.001 1 39 7 7 TRP HA H 4.038 0.001 1 40 7 7 TRP HB2 H 2.786 0.001 2 41 7 7 TRP HB3 H 2.610 0.002 2 42 7 7 TRP HD1 H 6.837 0.000 1 43 7 7 TRP HE1 H 10.028 0.000 1 44 7 7 TRP HE3 H 7.393 0.000 1 45 7 7 TRP HZ2 H 7.457 0.000 1 46 7 7 TRP HZ3 H 7.080 0.000 1 47 7 7 TRP HH2 H 7.148 0.000 1 48 8 8 AIB H H 8.225 0.001 1 49 8 8 AIB QB1 H 1.106 0.000 2 50 8 8 AIB QB2 H 1.375 0.000 2 51 9 9 GLY H H 8.134 0.000 1 52 9 9 GLY HA2 H 4.011 0.000 2 53 9 9 GLY HA3 H 3.758 0.002 2 54 10 10 CYS H H 8.132 0.000 1 55 10 10 CYS HA H 4.418 0.001 1 56 10 10 CYS HB2 H 3.263 0.001 2 57 10 10 CYS HB3 H 3.170 0.002 2 58 11 11 GLY H H 8.452 0.001 1 59 11 11 GLY HA2 H 4.016 0.002 2 60 11 11 GLY HA3 H 3.877 0.003 2 61 12 12 LYS H H 8.078 0.000 1 62 12 12 LYS HA H 4.000 0.001 1 63 12 12 LYS HB2 H 1.417 0.002 1 64 12 12 LYS HB3 H 1.417 0.002 1 65 12 12 LYS HG2 H 1.329 0.001 2 66 12 12 LYS HG3 H 1.251 0.000 2 67 12 12 LYS HD2 H 1.490 0.002 1 68 12 12 LYS HD3 H 1.490 0.002 1 69 12 12 LYS HE2 H 3.003 0.000 1 70 12 12 LYS HE3 H 3.003 0.000 1 71 13 13 ARG H H 7.817 0.002 1 72 13 13 ARG HA H 5.064 0.001 1 73 13 13 ARG HB2 H 1.499 0.001 1 74 13 13 ARG HB3 H 1.499 0.001 1 75 13 13 ARG HG2 H 1.648 0.002 2 76 13 13 ARG HG3 H 1.442 0.003 2 77 13 13 ARG HD2 H 3.101 0.003 1 78 13 13 ARG HD3 H 3.101 0.003 1 79 13 13 ARG HE H 7.189 0.000 1 80 14 14 PHE H H 8.772 0.000 1 81 14 14 PHE HA H 4.880 0.002 1 82 14 14 PHE HB2 H 3.593 0.001 2 83 14 14 PHE HB3 H 2.646 0.002 2 84 14 14 PHE HD1 H 7.198 0.001 1 85 14 14 PHE HD2 H 7.198 0.001 1 86 14 14 PHE HE1 H 6.898 0.000 1 87 14 14 PHE HE2 H 6.898 0.000 1 88 14 14 PHE HZ H 6.213 0.000 1 89 15 15 THR H H 9.174 0.000 1 90 15 15 THR HA H 4.558 0.001 1 91 15 15 THR HB H 4.466 0.001 1 92 15 15 THR HG2 H 1.336 0.003 1 93 16 16 ARG H H 7.745 0.002 1 94 16 16 ARG HA H 4.717 0.001 1 95 16 16 ARG HB2 H 2.149 0.002 1 96 16 16 ARG HB3 H 2.149 0.002 1 97 16 16 ARG HG2 H 1.671 0.000 2 98 16 16 ARG HG3 H 1.642 0.000 2 99 16 16 ARG HD2 H 3.308 0.000 2 100 16 16 ARG HD3 H 3.260 0.002 2 101 17 17 SER H H 8.520 0.001 1 102 17 17 SER HA H 3.090 0.001 1 103 17 17 SER HB2 H 3.510 0.001 2 104 17 17 SER HB3 H 3.389 0.003 2 105 18 18 ASP H H 8.719 0.001 1 106 18 18 ASP HA H 4.204 0.003 1 107 18 18 ASP HB2 H 2.668 0.005 2 108 18 18 ASP HB3 H 2.592 0.000 2 109 19 19 GLU H H 7.037 0.001 1 110 19 19 GLU HA H 3.853 0.000 1 111 19 19 GLU HB2 H 2.305 0.001 2 112 19 19 GLU HB3 H 2.264 0.001 2 113 19 19 GLU HG2 H 2.081 0.003 1 114 19 19 GLU HG3 H 2.081 0.003 1 115 20 20 LEU H H 6.980 0.004 1 116 20 20 LEU HA H 3.258 0.001 1 117 20 20 LEU HB2 H 1.998 0.000 2 118 20 20 LEU HB3 H 1.290 0.003 2 119 20 20 LEU HG H 1.546 0.000 1 120 20 20 LEU HD1 H 1.069 0.001 2 121 20 20 LEU HD2 H 1.095 0.001 2 122 21 21 GLN H H 8.150 0.000 1 123 21 21 GLN HA H 3.863 0.002 1 124 21 21 GLN HB2 H 2.073 0.001 1 125 21 21 GLN HB3 H 2.073 0.001 1 126 21 21 GLN HG2 H 2.402 0.001 1 127 21 21 GLN HG3 H 2.402 0.001 1 128 22 22 ARG H H 7.675 0.004 1 129 22 22 ARG HA H 3.896 0.001 1 130 22 22 ARG HB2 H 1.808 0.000 2 131 22 22 ARG HB3 H 1.760 0.000 2 132 22 22 ARG HG2 H 1.506 0.000 1 133 22 22 ARG HG3 H 1.506 0.000 1 134 22 22 ARG HD2 H 3.229 0.000 2 135 22 22 ARG HD3 H 3.132 0.000 2 136 23 23 HIS H H 7.692 0.001 1 137 23 23 HIS HA H 4.232 0.001 1 138 23 23 HIS HB2 H 3.013 0.002 2 139 23 23 HIS HB3 H 2.866 0.002 2 140 23 23 HIS HD2 H 7.067 0.001 1 141 23 23 HIS HE1 H 7.901 0.001 1 142 24 24 LYS H H 8.746 0.000 1 143 24 24 LYS HA H 3.628 0.001 1 144 24 24 LYS HB2 H 1.963 0.000 1 145 24 24 LYS HB3 H 1.963 0.000 1 146 24 24 LYS HG2 H 1.846 0.000 1 147 24 24 LYS HG3 H 1.846 0.000 1 148 24 24 LYS HD2 H 1.780 0.000 1 149 24 24 LYS HD3 H 1.780 0.000 1 150 24 24 LYS HE2 H 3.170 0.000 2 151 24 24 LYS HE3 H 3.093 0.000 2 152 25 25 ARG H H 7.044 0.002 1 153 25 25 ARG HA H 4.127 0.002 1 154 25 25 ARG HB2 H 1.794 0.000 1 155 25 25 ARG HB3 H 1.794 0.000 1 156 25 25 ARG HG2 H 1.891 0.006 2 157 25 25 ARG HG3 H 1.635 0.001 2 158 25 25 ARG HD2 H 3.163 0.001 1 159 25 25 ARG HD3 H 3.163 0.001 1 160 25 25 ARG HE H 7.235 0.000 1 161 26 26 THR H H 7.670 0.002 1 162 26 26 THR HA H 4.022 0.000 1 163 26 26 THR HB H 3.927 0.000 1 164 26 26 THR HG2 H 1.109 0.001 1 165 27 27 HIS H H 6.872 0.000 1 166 27 27 HIS HA H 4.262 0.001 1 167 27 27 HIS HB2 H 2.120 0.001 2 168 27 27 HIS HB3 H 0.966 0.002 2 169 27 27 HIS HD2 H 6.227 0.001 1 170 27 27 HIS HE1 H 7.950 0.000 1 171 28 28 THR H H 7.459 0.000 1 172 28 28 THR HA H 4.248 0.000 1 173 28 28 THR HB H 4.301 0.003 1 174 28 28 THR HG2 H 1.168 0.000 1 175 29 29 GLY H H 8.167 0.000 1 176 29 29 GLY HA2 H 4.057 0.001 2 177 29 29 GLY HA3 H 3.962 0.002 2 178 30 30 GLU H H 8.177 0.000 1 179 30 30 GLU HA H 4.248 0.001 1 180 30 30 GLU HB2 H 2.047 0.003 2 181 30 30 GLU HB3 H 1.937 0.001 2 182 30 30 GLU HG2 H 2.257 0.003 1 183 30 30 GLU HG3 H 2.257 0.003 1 184 31 31 LYS H H 8.431 0.001 1 185 31 31 LYS HA H 4.253 0.001 1 186 31 31 LYS HB2 H 1.852 0.001 2 187 31 31 LYS HB3 H 1.768 0.001 2 188 31 31 LYS HG2 H 1.471 0.001 2 189 31 31 LYS HG3 H 1.424 0.003 2 190 31 31 LYS HD2 H 1.675 0.001 1 191 31 31 LYS HD3 H 1.675 0.001 1 192 31 31 LYS HE2 H 2.995 0.000 1 193 31 31 LYS HE3 H 2.995 0.000 1 194 32 32 NH2 HN1 H 7.083 0.000 2 195 32 32 NH2 HN2 H 7.544 0.000 2 stop_ save_