data_30643 ####################### # 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: Orn in the metal-binding turn ; _BMRB_accession_number 30643 _BMRB_flat_file_name bmr30643.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" 194 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: Orn 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 3697.285 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; RPFXCTWXCGKRFTRSDELQ RHKRTHTGEKX ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 PRO 3 PHE 4 NLE 5 CYS 6 THR 7 TRP 8 ORN 9 CYS 10 GLY 11 LYS 12 ARG 13 PHE 14 THR 15 ARG 16 SER 17 ASP 18 GLU 19 LEU 20 GLN 21 ARG 22 HIS 23 LYS 24 ARG 25 THR 26 HIS 27 THR 28 GLY 29 GLU 30 LYS 31 NH2 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_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_ save_chem_comp_ORN _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-ornithine _BMRB_code ORN _PDB_code ORN _Standard_residue_derivative . _Molecular_mass 132.161 _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 . ? NE NE N . 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 . ? 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 . ? 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 CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE HE1 ? ? SING NE HE2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 ; 1.2 mM zinc finger 2 from transcription factor Sp1 DNA-binding domain, Orn 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 1.2 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 4.243 0.000 1 2 1 1 ARG HB2 H 1.802 0.000 1 3 1 1 ARG HB3 H 1.802 0.000 1 4 1 1 ARG HG2 H 1.603 0.000 2 5 1 1 ARG HG3 H 1.541 0.000 2 6 1 1 ARG HD2 H 3.132 0.001 1 7 1 1 ARG HD3 H 3.132 0.001 1 8 2 2 PRO HA H 4.511 0.002 1 9 2 2 PRO HB2 H 2.203 0.001 2 10 2 2 PRO HB3 H 1.674 0.001 2 11 2 2 PRO HG2 H 1.958 0.001 2 12 2 2 PRO HG3 H 1.900 0.000 2 13 2 2 PRO HD2 H 3.684 0.001 2 14 2 2 PRO HD3 H 3.563 0.004 2 15 3 3 PHE H H 8.574 0.000 1 16 3 3 PHE HA H 4.649 0.001 1 17 3 3 PHE HB2 H 3.065 0.000 2 18 3 3 PHE HB3 H 2.988 0.003 2 19 3 3 PHE HD1 H 7.178 0.000 1 20 3 3 PHE HD2 H 7.178 0.000 1 21 3 3 PHE HE1 H 7.419 0.000 1 22 3 3 PHE HE2 H 7.419 0.000 1 23 4 4 NLE H H 8.406 0.001 1 24 4 4 NLE HA H 5.124 0.001 1 25 4 4 NLE HB2 H 1.509 0.004 2 26 4 4 NLE HB3 H 1.677 0.002 2 27 4 4 NLE QD H 1.201 0.004 1 28 4 4 NLE QE H 0.796 0.002 1 29 4 4 NLE QG H 1.099 0.006 1 30 5 5 CYS H H 9.197 0.000 1 31 5 5 CYS HA H 4.551 0.001 1 32 5 5 CYS HB2 H 3.412 0.002 2 33 5 5 CYS HB3 H 2.927 0.000 2 34 6 6 THR H H 8.057 0.000 1 35 6 6 THR HA H 4.819 0.002 1 36 6 6 THR HB H 4.686 0.000 1 37 6 6 THR HG2 H 1.185 0.001 1 38 7 7 TRP H H 8.735 0.001 1 39 7 7 TRP HA H 4.231 0.001 1 40 7 7 TRP HB2 H 2.792 0.001 2 41 7 7 TRP HB3 H 2.757 0.000 2 42 7 7 TRP HD1 H 6.879 0.000 1 43 7 7 TRP HE1 H 10.049 0.000 1 44 7 7 TRP HE3 H 7.414 0.000 1 45 7 7 TRP HZ2 H 7.433 0.000 1 46 7 7 TRP HZ3 H 7.110 0.000 1 47 7 7 TRP HH2 H 7.192 0.000 1 48 8 8 ORN HA H 3.976 0.001 1 49 8 8 ORN HD2 H 2.842 0.001 2 50 8 8 ORN HD3 H 3.390 0.002 2 51 8 8 ORN HE1 H 7.778 0.001 1 52 8 8 ORN QB H 1.740 0.000 1 53 8 8 ORN QG H 1.612 0.001 1 54 9 9 CYS HA H 4.024 0.000 1 55 9 9 CYS HB2 H 3.346 0.000 2 56 9 9 CYS HB3 H 3.212 0.000 2 57 10 10 GLY H H 8.475 0.001 1 58 10 10 GLY HA2 H 4.080 0.000 2 59 10 10 GLY HA3 H 3.959 0.000 2 60 11 11 LYS H H 8.084 0.001 1 61 11 11 LYS HA H 3.975 0.001 1 62 11 11 LYS HB2 H 1.413 0.000 1 63 11 11 LYS HB3 H 1.413 0.000 1 64 11 11 LYS HG2 H 1.288 0.000 1 65 11 11 LYS HG3 H 1.288 0.000 1 66 11 11 LYS HD2 H 1.454 0.001 1 67 11 11 LYS HD3 H 1.454 0.001 1 68 11 11 LYS HE2 H 2.980 0.000 1 69 11 11 LYS HE3 H 2.980 0.000 1 70 12 12 ARG H H 7.814 0.001 1 71 12 12 ARG HA H 5.050 0.002 1 72 12 12 ARG HB2 H 1.525 0.002 1 73 12 12 ARG HB3 H 1.525 0.002 1 74 12 12 ARG HG2 H 1.660 0.001 2 75 12 12 ARG HG3 H 1.444 0.002 2 76 12 12 ARG HD2 H 3.107 0.002 1 77 12 12 ARG HD3 H 3.107 0.002 1 78 12 12 ARG HE H 7.200 0.000 1 79 13 13 PHE H H 8.763 0.000 1 80 13 13 PHE HA H 4.878 0.002 1 81 13 13 PHE HB2 H 3.580 0.002 2 82 13 13 PHE HB3 H 2.632 0.002 2 83 13 13 PHE HD1 H 7.191 0.001 1 84 13 13 PHE HD2 H 7.191 0.001 1 85 13 13 PHE HE1 H 6.913 0.000 1 86 13 13 PHE HE2 H 6.913 0.000 1 87 13 13 PHE HZ H 6.258 0.001 1 88 14 14 THR H H 9.169 0.001 1 89 14 14 THR HA H 4.587 0.001 1 90 14 14 THR HB H 4.466 0.001 1 91 14 14 THR HG2 H 1.330 0.001 1 92 15 15 ARG H H 7.744 0.001 1 93 15 15 ARG HA H 4.714 0.001 1 94 15 15 ARG HB2 H 2.156 0.001 1 95 15 15 ARG HB3 H 2.156 0.001 1 96 15 15 ARG HG2 H 1.671 0.002 2 97 15 15 ARG HG3 H 1.645 0.001 2 98 15 15 ARG HD2 H 3.311 0.002 2 99 15 15 ARG HD3 H 3.263 0.003 2 100 15 15 ARG HE H 8.063 0.001 1 101 16 16 SER H H 8.557 0.000 1 102 16 16 SER HA H 3.105 0.000 1 103 16 16 SER HB2 H 3.542 0.002 2 104 16 16 SER HB3 H 3.433 0.002 2 105 17 17 ASP H H 8.728 0.000 1 106 17 17 ASP HA H 4.210 0.001 1 107 17 17 ASP HB2 H 2.675 0.001 2 108 17 17 ASP HB3 H 2.592 0.003 2 109 18 18 GLU H H 7.057 0.001 1 110 18 18 GLU HA H 3.865 0.000 1 111 18 18 GLU HB2 H 2.273 0.001 1 112 18 18 GLU HB3 H 2.273 0.001 1 113 18 18 GLU HG2 H 2.320 0.001 2 114 18 18 GLU HG3 H 2.099 0.000 2 115 19 19 LEU H H 6.981 0.001 1 116 19 19 LEU HA H 3.230 0.001 1 117 19 19 LEU HB2 H 1.991 0.000 2 118 19 19 LEU HB3 H 1.258 0.005 2 119 19 19 LEU HG H 1.532 0.001 1 120 19 19 LEU HD1 H 1.062 0.001 2 121 19 19 LEU HD2 H 1.095 0.002 2 122 20 20 GLN H H 8.138 0.000 1 123 20 20 GLN HA H 3.856 0.001 1 124 20 20 GLN HB2 H 2.073 0.001 1 125 20 20 GLN HB3 H 2.073 0.001 1 126 20 20 GLN HG2 H 2.413 0.001 2 127 20 20 GLN HG3 H 2.388 0.000 2 128 21 21 ARG H H 7.699 0.000 1 129 21 21 ARG HA H 3.896 0.001 1 130 21 21 ARG HB2 H 1.821 0.000 2 131 21 21 ARG HB3 H 1.768 0.000 2 132 21 21 ARG HG2 H 1.517 0.000 1 133 21 21 ARG HG3 H 1.517 0.000 1 134 21 21 ARG HD2 H 3.232 0.000 2 135 21 21 ARG HD3 H 3.148 0.002 2 136 21 21 ARG HE H 7.316 0.001 1 137 22 22 HIS H H 7.695 0.000 1 138 22 22 HIS HA H 4.265 0.001 1 139 22 22 HIS HB2 H 3.030 0.002 2 140 22 22 HIS HB3 H 2.912 0.000 2 141 22 22 HIS HD2 H 7.138 0.000 1 142 22 22 HIS HE1 H 7.944 0.000 1 143 23 23 LYS H H 8.752 0.000 1 144 23 23 LYS HA H 3.632 0.001 1 145 23 23 LYS HB2 H 1.912 0.000 1 146 23 23 LYS HB3 H 1.912 0.000 1 147 23 23 LYS HG2 H 1.705 0.000 1 148 23 23 LYS HG3 H 1.705 0.000 1 149 23 23 LYS HD2 H 1.636 0.000 1 150 23 23 LYS HD3 H 1.636 0.000 1 151 23 23 LYS HE2 H 3.014 0.001 2 152 23 23 LYS HE3 H 2.896 0.000 2 153 24 24 ARG H H 7.096 0.000 1 154 24 24 ARG HA H 4.122 0.001 1 155 24 24 ARG HB2 H 1.833 0.000 2 156 24 24 ARG HB3 H 1.802 0.000 2 157 24 24 ARG HG2 H 1.896 0.000 2 158 24 24 ARG HG3 H 1.644 0.000 2 159 24 24 ARG HD2 H 3.169 0.000 1 160 24 24 ARG HD3 H 3.169 0.000 1 161 24 24 ARG HE H 7.241 0.000 1 162 25 25 THR H H 7.678 0.000 1 163 25 25 THR HA H 4.074 0.001 1 164 25 25 THR HB H 3.999 0.001 1 165 25 25 THR HG2 H 1.154 0.000 1 166 26 26 HIS H H 7.009 0.000 1 167 26 26 HIS HA H 4.396 0.000 1 168 26 26 HIS HB2 H 2.231 0.001 2 169 26 26 HIS HB3 H 1.552 0.000 2 170 26 26 HIS HD2 H 6.330 0.000 1 171 26 26 HIS HE1 H 8.078 0.000 1 172 27 27 THR H H 7.538 0.001 1 173 27 27 THR HA H 4.239 0.002 1 174 27 27 THR HB H 4.277 0.001 1 175 27 27 THR HG2 H 1.139 0.001 1 176 28 28 GLY H H 8.225 0.000 1 177 28 28 GLY HA2 H 4.045 0.000 2 178 28 28 GLY HA3 H 3.958 0.000 2 179 29 29 GLU H H 8.146 0.001 1 180 29 29 GLU HA H 4.242 0.001 1 181 29 29 GLU HB2 H 2.044 0.003 2 182 29 29 GLU HB3 H 1.941 0.001 2 183 29 29 GLU HG2 H 2.252 0.001 1 184 29 29 GLU HG3 H 2.252 0.001 1 185 30 30 LYS H H 8.421 0.001 1 186 30 30 LYS HA H 4.226 0.001 1 187 30 30 LYS HB2 H 1.822 0.001 2 188 30 30 LYS HB3 H 1.741 0.001 2 189 30 30 LYS HG2 H 1.441 0.001 2 190 30 30 LYS HG3 H 1.379 0.002 2 191 30 30 LYS HD2 H 1.652 0.001 1 192 30 30 LYS HD3 H 1.652 0.001 1 193 30 30 LYS HE2 H 2.975 0.003 1 194 30 30 LYS HE3 H 2.975 0.003 1 stop_ save_