data_15160 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Ubiquitin-Binding Zinc Finger (UBZ) Domain of the Human DNA Y-Polymerase Eta ; _BMRB_accession_number 15160 _BMRB_flat_file_name bmr15160.str _Entry_type original _Submission_date 2007-03-06 _Accession_date 2007-03-06 _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 Bomar Martha G. . 2 Zhou Pei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 "13C chemical shifts" 126 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-12-13 update author 'correct bond loop' 2007-03-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the ubiquitin-binding zinc finger domain of human DNA Y-polymerase eta' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17304240 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bomar Martha G. . 2 Pai Ming-Tao . . 3 Tzeng Shiou-Ru . . 4 Li 'Shawn Shun-Cheng' . . 5 Zhou Pei . . stop_ _Journal_abbreviation 'EMBO Rep.' _Journal_volume 8 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 247 _Page_last 251 _Year 2007 _Details . loop_ _Keyword 'polymerase eta' 'translesion synthesis' ubiquitin-binding 'UBZ domain' 'zinc finger' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'polymerase eta UBZ domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBZ domain' $UBZ_domain 'ZINC ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_UBZ_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBZ_domain _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; GSHMAAEDQVPCEKCGSLVP VWDMPEHMDYHFALELQKS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ALA 6 ALA 7 GLU 8 ASP 9 GLN 10 VAL 11 PRO 12 CYS 13 GLU 14 LYS 15 CYS 16 GLY 17 SER 18 LEU 19 VAL 20 PRO 21 VAL 22 TRP 23 ASP 24 MET 25 PRO 26 GLU 27 HIS 28 MET 29 ASP 30 TYR 31 HIS 32 PHE 33 ALA 34 LEU 35 GLU 36 LEU 37 GLN 38 LYS 39 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2I5O "Solution Structure Of The Ubiquitin-binding Zinc Finger (ubz) Domain Of The Human Dna Y-polymerase Eta" 100.00 39 100.00 100.00 7.71e-20 REF XP_004408176 "PREDICTED: DNA polymerase eta isoform X1 [Odobenus rosmarus divergens]" 92.31 712 97.22 100.00 6.37e-16 REF XP_011815748 "PREDICTED: DNA polymerase eta isoform X1 [Colobus angolensis palliatus]" 92.31 712 97.22 100.00 4.62e-16 REF XP_011815749 "PREDICTED: DNA polymerase eta isoform X2 [Colobus angolensis palliatus]" 92.31 588 97.22 100.00 4.43e-16 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 05:48:03 2006 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 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 $UBZ_domain . . . . 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 $UBZ_domain 'recombinant technology' . Escherichia coli . pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 2 mM '[U-100% 15N]' phosphate 25 mM 'natural abundance' KCL 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 2 mM '[U-100% 13C; U-100% 15N]' phosphate 25 mM 'natural abundance' KCL 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 2 mM '[U-10% 13C; U-100% 15N]' phosphate 25 mM 'natural abundance' KCL 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HN(COCA)CB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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' 100 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'UBZ domain' _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 2 2 SER HA H 4.499 0.020 1 2 2 2 SER HB2 H 3.839 0.020 1 3 2 2 SER HB3 H 3.839 0.020 1 4 2 2 SER CA C 58.100 0.400 1 5 2 2 SER CB C 63.694 0.400 1 6 3 3 HIS HA H 4.666 0.020 1 7 3 3 HIS HB2 H 3.168 0.020 2 8 3 3 HIS HB3 H 3.122 0.020 2 9 3 3 HIS CA C 56.125 0.400 1 10 3 3 HIS CB C 30.448 0.400 1 11 4 4 MET H H 8.352 0.020 1 12 4 4 MET HA H 4.467 0.020 1 13 4 4 MET HB2 H 1.940 0.020 2 14 4 4 MET HB3 H 2.055 0.020 2 15 4 4 MET HG2 H 2.466 0.020 2 16 4 4 MET HG3 H 2.517 0.020 2 17 4 4 MET HE H 2.083 0.020 1 18 4 4 MET CA C 55.043 0.400 1 19 4 4 MET CB C 32.902 0.400 1 20 4 4 MET CG C 31.694 0.400 1 21 4 4 MET CE C 16.693 0.400 1 22 4 4 MET N N 122.060 0.400 1 23 5 5 ALA H H 8.549 0.020 1 24 5 5 ALA HA H 4.348 0.020 1 25 5 5 ALA HB H 1.433 0.020 1 26 5 5 ALA CA C 52.095 0.400 1 27 5 5 ALA CB C 19.279 0.400 1 28 5 5 ALA N N 126.109 0.400 1 29 6 6 ALA H H 8.412 0.020 1 30 6 6 ALA HA H 4.247 0.020 1 31 6 6 ALA HB H 1.416 0.020 1 32 6 6 ALA CA C 52.993 0.400 1 33 6 6 ALA CB C 18.862 0.400 1 34 6 6 ALA N N 123.795 0.400 1 35 7 7 GLU H H 8.520 0.020 1 36 7 7 GLU HA H 4.279 0.020 1 37 7 7 GLU HB2 H 1.990 0.020 2 38 7 7 GLU HB3 H 2.114 0.020 2 39 7 7 GLU HG2 H 2.303 0.020 1 40 7 7 GLU HG3 H 2.303 0.020 1 41 7 7 GLU CA C 56.975 0.400 1 42 7 7 GLU CB C 29.522 0.400 1 43 7 7 GLU CG C 36.130 0.400 1 44 7 7 GLU N N 117.626 0.400 1 45 8 8 ASP H H 8.103 0.020 1 46 8 8 ASP HA H 4.627 0.020 1 47 8 8 ASP HB2 H 2.755 0.020 2 48 8 8 ASP HB3 H 2.826 0.020 2 49 8 8 ASP CA C 54.530 0.400 1 50 8 8 ASP CB C 41.042 0.400 1 51 8 8 ASP N N 119.361 0.400 1 52 9 9 GLN H H 7.791 0.020 1 53 9 9 GLN HA H 4.640 0.020 1 54 9 9 GLN HB2 H 1.629 0.020 2 55 9 9 GLN HB3 H 1.760 0.020 2 56 9 9 GLN HG2 H 1.852 0.020 2 57 9 9 GLN HG3 H 2.233 0.020 2 58 9 9 GLN HE21 H 6.587 0.020 2 59 9 9 GLN HE22 H 7.249 0.020 2 60 9 9 GLN CA C 54.318 0.400 1 61 9 9 GLN CB C 31.478 0.400 1 62 9 9 GLN CG C 33.562 0.400 1 63 9 9 GLN N N 118.205 0.400 1 64 9 9 GLN NE2 N 110.108 0.400 1 65 10 10 VAL H H 8.693 0.020 1 66 10 10 VAL HA H 4.668 0.020 1 67 10 10 VAL HB H 2.016 0.020 1 68 10 10 VAL HG1 H 0.893 0.020 2 69 10 10 VAL HG2 H 0.822 0.020 2 70 10 10 VAL CA C 57.713 0.400 1 71 10 10 VAL CB C 34.446 0.400 1 72 10 10 VAL CG1 C 21.336 0.400 1 73 10 10 VAL CG2 C 19.457 0.400 1 74 10 10 VAL N N 119.361 0.400 1 75 11 11 PRO HA H 4.580 0.020 1 76 11 11 PRO HB2 H 1.729 0.020 2 77 11 11 PRO HB3 H 1.964 0.020 2 78 11 11 PRO HG2 H 1.903 0.020 2 79 11 11 PRO HG3 H 2.142 0.020 2 80 11 11 PRO HD2 H 3.649 0.020 1 81 11 11 PRO HD3 H 3.649 0.020 1 82 11 11 PRO CA C 61.331 0.400 1 83 11 11 PRO CB C 31.000 0.400 1 84 11 11 PRO CG C 27.297 0.400 1 85 11 11 PRO CD C 50.462 0.400 1 86 12 12 CYS H H 8.879 0.020 1 87 12 12 CYS HA H 4.347 0.020 1 88 12 12 CYS HB2 H 2.634 0.020 2 89 12 12 CYS HB3 H 3.203 0.020 2 90 12 12 CYS CA C 58.725 0.400 1 91 12 12 CYS CB C 29.785 0.400 1 92 12 12 CYS N N 126.494 0.400 1 93 13 13 GLU H H 9.413 0.020 1 94 13 13 GLU HA H 4.132 0.020 1 95 13 13 GLU HB2 H 2.098 0.020 1 96 13 13 GLU HB3 H 2.098 0.020 1 97 13 13 GLU HG2 H 2.320 0.020 1 98 13 13 GLU HG3 H 2.320 0.020 1 99 13 13 GLU CA C 58.598 0.400 1 100 13 13 GLU CB C 29.807 0.400 1 101 13 13 GLU CG C 36.181 0.400 1 102 13 13 GLU N N 131.314 0.400 1 103 14 14 LYS H H 9.302 0.020 1 104 14 14 LYS HA H 4.269 0.020 1 105 14 14 LYS HB2 H 0.972 0.020 2 106 14 14 LYS HB3 H 1.239 0.020 2 107 14 14 LYS HG2 H 1.129 0.020 1 108 14 14 LYS HG3 H 1.129 0.020 1 109 14 14 LYS HD2 H 1.211 0.020 2 110 14 14 LYS HD3 H 1.298 0.020 2 111 14 14 LYS HE2 H 2.832 0.020 1 112 14 14 LYS HE3 H 2.832 0.020 1 113 14 14 LYS CA C 57.500 0.400 1 114 14 14 LYS CB C 32.715 0.400 1 115 14 14 LYS CG C 25.406 0.400 1 116 14 14 LYS CD C 28.479 0.400 1 117 14 14 LYS CE C 41.553 0.400 1 118 14 14 LYS N N 121.096 0.400 1 119 15 15 CYS H H 8.461 0.020 1 120 15 15 CYS HA H 5.168 0.020 1 121 15 15 CYS HB2 H 2.974 0.020 2 122 15 15 CYS HB3 H 3.530 0.020 2 123 15 15 CYS CA C 58.139 0.400 1 124 15 15 CYS CB C 32.489 0.400 1 125 15 15 CYS N N 116.470 0.400 1 126 16 16 GLY H H 8.197 0.020 1 127 16 16 GLY HA2 H 4.241 0.020 2 128 16 16 GLY HA3 H 3.836 0.020 2 129 16 16 GLY CA C 45.951 0.400 1 130 16 16 GLY N N 113.578 0.400 1 131 17 17 SER H H 8.278 0.020 1 132 17 17 SER HA H 4.336 0.020 1 133 17 17 SER HB2 H 3.629 0.020 2 134 17 17 SER HB3 H 3.647 0.020 2 135 17 17 SER CA C 59.663 0.400 1 136 17 17 SER CB C 63.493 0.400 1 137 17 17 SER N N 118.205 0.400 1 138 18 18 LEU H H 8.418 0.020 1 139 18 18 LEU HA H 4.337 0.020 1 140 18 18 LEU HB2 H 1.066 0.020 2 141 18 18 LEU HB3 H 1.628 0.020 2 142 18 18 LEU HG H 1.578 0.020 1 143 18 18 LEU HD1 H 0.771 0.020 2 144 18 18 LEU HD2 H 0.599 0.020 2 145 18 18 LEU CA C 54.307 0.400 1 146 18 18 LEU CB C 41.436 0.400 1 147 18 18 LEU CG C 26.935 0.400 1 148 18 18 LEU CD1 C 24.706 0.400 1 149 18 18 LEU CD2 C 22.870 0.400 1 150 18 18 LEU N N 123.988 0.400 1 151 19 19 VAL H H 8.653 0.020 1 152 19 19 VAL HA H 4.304 0.020 1 153 19 19 VAL HB H 1.739 0.020 1 154 19 19 VAL HG1 H 0.764 0.020 2 155 19 19 VAL HG2 H 0.098 0.020 2 156 19 19 VAL CA C 58.560 0.400 1 157 19 19 VAL CB C 35.935 0.400 1 158 19 19 VAL CG1 C 19.873 0.400 1 159 19 19 VAL CG2 C 19.042 0.400 1 160 19 19 VAL N N 127.073 0.400 1 161 20 20 PRO HA H 4.347 0.020 1 162 20 20 PRO HB2 H 0.974 0.020 2 163 20 20 PRO HB3 H 1.592 0.020 2 164 20 20 PRO HG2 H 1.993 0.020 2 165 20 20 PRO HG3 H 1.813 0.020 2 166 20 20 PRO HD2 H 3.811 0.020 2 167 20 20 PRO HD3 H 3.539 0.020 2 168 20 20 PRO CA C 62.434 0.400 1 169 20 20 PRO CB C 30.987 0.400 1 170 20 20 PRO CG C 28.209 0.400 1 171 20 20 PRO CD C 51.088 0.400 1 172 21 21 VAL H H 8.355 0.020 1 173 21 21 VAL HA H 3.535 0.020 1 174 21 21 VAL HB H 1.942 0.020 1 175 21 21 VAL HG1 H 0.868 0.020 2 176 21 21 VAL HG2 H 0.919 0.020 2 177 21 21 VAL CA C 66.096 0.400 1 178 21 21 VAL CB C 31.748 0.400 1 179 21 21 VAL CG1 C 20.370 0.400 1 180 21 21 VAL CG2 C 21.211 0.400 1 181 21 21 VAL N N 123.024 0.400 1 182 22 22 TRP H H 7.028 0.020 1 183 22 22 TRP HA H 4.604 0.020 1 184 22 22 TRP HB2 H 3.356 0.020 2 185 22 22 TRP HB3 H 3.522 0.020 2 186 22 22 TRP HD1 H 7.317 0.020 1 187 22 22 TRP HE1 H 10.416 0.020 1 188 22 22 TRP HE3 H 7.704 0.020 1 189 22 22 TRP HZ2 H 7.546 0.020 1 190 22 22 TRP HZ3 H 7.264 0.020 1 191 22 22 TRP HH2 H 7.302 0.020 1 192 22 22 TRP CA C 57.736 0.400 1 193 22 22 TRP CB C 27.357 0.400 1 194 22 22 TRP CD1 C 127.943 0.400 1 195 22 22 TRP CE3 C 120.369 0.400 1 196 22 22 TRP CZ2 C 114.815 0.400 1 197 22 22 TRP CZ3 C 122.545 0.400 1 198 22 22 TRP CH2 C 124.909 0.400 1 199 22 22 TRP N N 116.084 0.400 1 200 22 22 TRP NE1 N 131.892 0.400 1 201 23 23 ASP H H 7.565 0.020 1 202 23 23 ASP HA H 5.159 0.020 1 203 23 23 ASP HB2 H 2.233 0.020 2 204 23 23 ASP HB3 H 2.854 0.020 2 205 23 23 ASP CA C 53.658 0.400 1 206 23 23 ASP CB C 42.138 0.400 1 207 23 23 ASP N N 119.747 0.400 1 208 24 24 MET H H 7.405 0.020 1 209 24 24 MET HA H 4.602 0.020 1 210 24 24 MET HB2 H 1.971 0.020 2 211 24 24 MET HB3 H 2.334 0.020 2 212 24 24 MET HG2 H 2.574 0.020 2 213 24 24 MET HG3 H 2.691 0.020 2 214 24 24 MET HE H 1.968 0.020 1 215 24 24 MET CA C 58.342 0.400 1 216 24 24 MET CB C 28.697 0.400 1 217 24 24 MET CG C 32.893 0.400 1 218 24 24 MET CE C 17.547 0.400 1 219 24 24 MET N N 121.675 0.400 1 220 25 25 PRO HA H 4.292 0.020 1 221 25 25 PRO HB2 H 1.967 0.020 2 222 25 25 PRO HB3 H 2.410 0.020 2 223 25 25 PRO HG2 H 1.980 0.020 2 224 25 25 PRO HG3 H 2.255 0.020 2 225 25 25 PRO HD2 H 3.661 0.020 2 226 25 25 PRO HD3 H 3.782 0.020 2 227 25 25 PRO CA C 66.910 0.400 1 228 25 25 PRO CB C 30.555 0.400 1 229 25 25 PRO CG C 28.442 0.400 1 230 25 25 PRO CD C 49.841 0.400 1 231 26 26 GLU H H 7.806 0.020 1 232 26 26 GLU HA H 4.146 0.020 1 233 26 26 GLU HB2 H 2.178 0.020 2 234 26 26 GLU HB3 H 2.113 0.020 2 235 26 26 GLU HG2 H 2.364 0.020 2 236 26 26 GLU HG3 H 2.401 0.020 2 237 26 26 GLU CA C 59.181 0.400 1 238 26 26 GLU CB C 29.212 0.400 1 239 26 26 GLU CG C 36.890 0.400 1 240 26 26 GLU N N 117.819 0.400 1 241 27 27 HIS H H 8.459 0.020 1 242 27 27 HIS HA H 4.233 0.020 1 243 27 27 HIS HB2 H 3.749 0.020 2 244 27 27 HIS HB3 H 3.166 0.020 2 245 27 27 HIS HD2 H 7.507 0.020 1 246 27 27 HIS HE1 H 7.787 0.020 1 247 27 27 HIS CA C 59.861 0.400 1 248 27 27 HIS CB C 28.707 0.400 1 249 27 27 HIS CD2 C 127.943 0.400 1 250 27 27 HIS CE1 C 139.202 0.400 1 251 27 27 HIS N N 121.868 0.400 1 252 28 28 MET H H 9.013 0.020 1 253 28 28 MET HA H 4.505 0.020 1 254 28 28 MET HB2 H 2.084 0.020 2 255 28 28 MET HB3 H 2.325 0.020 2 256 28 28 MET HG2 H 2.908 0.020 1 257 28 28 MET HG3 H 2.908 0.020 1 258 28 28 MET HE H 2.139 0.020 1 259 28 28 MET CA C 56.934 0.400 1 260 28 28 MET CB C 29.110 0.400 1 261 28 28 MET CG C 31.913 0.400 1 262 28 28 MET CE C 16.052 0.400 1 263 28 28 MET N N 117.241 0.400 1 264 29 29 ASP H H 8.132 0.020 1 265 29 29 ASP HA H 4.627 0.020 1 266 29 29 ASP HB2 H 2.722 0.020 2 267 29 29 ASP HB3 H 2.931 0.020 2 268 29 29 ASP CA C 57.497 0.400 1 269 29 29 ASP CB C 40.149 0.400 1 270 29 29 ASP N N 121.868 0.400 1 271 30 30 TYR H H 7.912 0.020 1 272 30 30 TYR HA H 4.372 0.020 1 273 30 30 TYR HB2 H 3.095 0.020 2 274 30 30 TYR HB3 H 3.166 0.020 2 275 30 30 TYR HD1 H 6.770 0.020 1 276 30 30 TYR HD2 H 6.770 0.020 1 277 30 30 TYR HE1 H 6.589 0.020 1 278 30 30 TYR HE2 H 6.589 0.020 1 279 30 30 TYR CA C 60.284 0.400 1 280 30 30 TYR CB C 36.194 0.400 1 281 30 30 TYR CD1 C 133.118 0.400 1 282 30 30 TYR CE1 C 117.750 0.400 1 283 30 30 TYR N N 122.639 0.400 1 284 31 31 HIS H H 7.334 0.020 1 285 31 31 HIS HA H 4.041 0.020 1 286 31 31 HIS HB2 H 2.888 0.020 2 287 31 31 HIS HB3 H 3.260 0.020 2 288 31 31 HIS HD2 H 6.863 0.020 1 289 31 31 HIS HE1 H 8.037 0.020 1 290 31 31 HIS CA C 59.227 0.400 1 291 31 31 HIS CB C 28.036 0.400 1 292 31 31 HIS CD2 C 127.500 0.400 1 293 31 31 HIS CE1 C 140.061 0.400 1 294 31 31 HIS N N 116.855 0.400 1 295 32 32 PHE H H 8.351 0.020 1 296 32 32 PHE HA H 4.414 0.020 1 297 32 32 PHE HB2 H 3.212 0.020 2 298 32 32 PHE HB3 H 3.316 0.020 2 299 32 32 PHE HD1 H 7.353 0.020 1 300 32 32 PHE HD2 H 7.353 0.020 1 301 32 32 PHE HE1 H 7.309 0.020 1 302 32 32 PHE HE2 H 7.309 0.020 1 303 32 32 PHE CA C 59.916 0.400 1 304 32 32 PHE CB C 38.290 0.400 1 305 32 32 PHE CD1 C 131.600 0.400 1 306 32 32 PHE CE1 C 129.458 0.400 1 307 32 32 PHE N N 119.361 0.400 1 308 33 33 ALA H H 8.119 0.020 1 309 33 33 ALA HA H 4.104 0.020 1 310 33 33 ALA HB H 1.487 0.020 1 311 33 33 ALA CA C 54.298 0.400 1 312 33 33 ALA CB C 17.952 0.400 1 313 33 33 ALA N N 121.289 0.400 1 314 34 34 LEU H H 7.647 0.020 1 315 34 34 LEU HA H 4.038 0.020 1 316 34 34 LEU HB2 H 1.483 0.020 2 317 34 34 LEU HB3 H 1.678 0.020 2 318 34 34 LEU HG H 1.410 0.020 1 319 34 34 LEU HD1 H 0.658 0.020 2 320 34 34 LEU HD2 H 0.745 0.020 2 321 34 34 LEU CA C 56.838 0.400 1 322 34 34 LEU CB C 42.079 0.400 1 323 34 34 LEU CG C 26.537 0.400 1 324 34 34 LEU CD1 C 24.573 0.400 1 325 34 34 LEU CD2 C 23.010 0.400 1 326 34 34 LEU N N 118.783 0.400 1 327 35 35 GLU H H 7.857 0.020 1 328 35 35 GLU HA H 4.064 0.020 1 329 35 35 GLU HB2 H 2.045 0.020 1 330 35 35 GLU HB3 H 2.045 0.020 1 331 35 35 GLU HG2 H 2.284 0.020 2 332 35 35 GLU HG3 H 2.454 0.020 2 333 35 35 GLU CA C 57.562 0.400 1 334 35 35 GLU CB C 29.300 0.400 1 335 35 35 GLU CG C 36.394 0.400 1 336 35 35 GLU N N 118.783 0.400 1 337 36 36 LEU H H 7.659 0.020 1 338 36 36 LEU HA H 4.187 0.020 1 339 36 36 LEU HB2 H 1.577 0.020 2 340 36 36 LEU HB3 H 1.658 0.020 2 341 36 36 LEU HG H 1.638 0.020 1 342 36 36 LEU HD1 H 0.860 0.020 2 343 36 36 LEU HD2 H 0.828 0.020 2 344 36 36 LEU CA C 55.746 0.400 1 345 36 36 LEU CB C 41.962 0.400 1 346 36 36 LEU CG C 26.550 0.400 1 347 36 36 LEU CD1 C 24.706 0.400 1 348 36 36 LEU CD2 C 23.150 0.400 1 349 36 36 LEU N N 120.132 0.400 1 350 37 37 GLN H H 7.841 0.020 1 351 37 37 GLN HA H 4.269 0.020 1 352 37 37 GLN HB2 H 2.041 0.020 2 353 37 37 GLN HB3 H 2.158 0.020 2 354 37 37 GLN HG2 H 2.373 0.020 2 355 37 37 GLN HG3 H 2.466 0.020 2 356 37 37 GLN HE21 H 6.830 0.020 2 357 37 37 GLN HE22 H 7.479 0.020 2 358 37 37 GLN CA C 55.714 0.400 1 359 37 37 GLN CB C 28.793 0.400 1 360 37 37 GLN CG C 33.647 0.400 1 361 37 37 GLN N N 118.976 0.400 1 362 37 37 GLN NE2 N 112.025 0.400 1 363 38 38 LYS H H 8.052 0.020 1 364 38 38 LYS HA H 4.373 0.020 1 365 38 38 LYS HB2 H 1.909 0.020 2 366 38 38 LYS HB3 H 1.798 0.020 2 367 38 38 LYS HG2 H 1.469 0.020 2 368 38 38 LYS HG3 H 1.500 0.020 2 369 38 38 LYS HD2 H 1.693 0.020 1 370 38 38 LYS HD3 H 1.693 0.020 1 371 38 38 LYS HE2 H 3.009 0.020 1 372 38 38 LYS HE3 H 3.009 0.020 1 373 38 38 LYS CA C 56.130 0.400 1 374 38 38 LYS CB C 32.707 0.400 1 375 38 38 LYS CG C 24.520 0.400 1 376 38 38 LYS CD C 28.655 0.400 1 377 38 38 LYS CE C 41.798 0.400 1 378 38 38 LYS N N 122.060 0.400 1 379 39 39 SER H H 7.945 0.020 1 380 39 39 SER HA H 4.388 0.020 1 381 39 39 SER HB2 H 3.862 0.020 1 382 39 39 SER HB3 H 3.862 0.020 1 383 39 39 SER CB C 64.683 0.400 1 384 39 39 SER N N 122.831 0.400 1 stop_ save_