data_17023 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the ZNF216 A20 zinc finger ; _BMRB_accession_number 17023 _BMRB_flat_file_name bmr17023.str _Entry_type original _Submission_date 2010-06-28 _Accession_date 2010-06-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of ZNF216 residues 1 to 60 containing an A20 type zinc finger from residues 14 to 45, the termini are disordered.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garner Thomas P. . 2 Long Jed E. . 3 Searle Mark S. . 4 Layfield Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 248 "13C chemical shifts" 207 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17024 'Znf_A20:ubiquitin complex' stop_ _Original_release_date 2012-08-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Co-localisation of ubiquitin receptors ZNF216 and p62 in a ubiquitin-mediated ternary complex' _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 Garner Thomas P. . 2 Strachan Joanna . . 3 Long Jed E. . 4 Layfield Robert . . 5 Searle Mark S. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'NMR Structural analysis' 'ubiquitin binding domains' ZNF216 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Znf_A20 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Znf_A20 $ZNF216-A20 Zinc $ZN stop_ _System_molecular_weight 6594.58 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ZNF216-A20 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ZNF216-A20 _Molecular_mass 6529.2 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'Proteasomal shuttling protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; GSMAQETNQTPGPMLCSTGC GFYGNPRTNGMCSVCYKEHL QRQQNSGRMSPMGTASGSNS PT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 ALA 5 GLN 6 GLU 7 THR 8 ASN 9 GLN 10 THR 11 PRO 12 GLY 13 PRO 14 MET 15 LEU 16 CYS 17 SER 18 THR 19 GLY 20 CYS 21 GLY 22 PHE 23 TYR 24 GLY 25 ASN 26 PRO 27 ARG 28 THR 29 ASN 30 GLY 31 MET 32 CYS 33 SER 34 VAL 35 CYS 36 TYR 37 LYS 38 GLU 39 HIS 40 LEU 41 GLN 42 ARG 43 GLN 44 GLN 45 ASN 46 SER 47 GLY 48 ARG 49 MET 50 SER 51 PRO 52 MET 53 GLY 54 THR 55 ALA 56 SER 57 GLY 58 SER 59 ASN 60 SER 61 PRO 62 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 17024 ZNF216-A20 100.00 62 100.00 100.00 8.69e-36 PDB 2KZY "Solution Nmr Structure Of The Znf216 A20 Zinc Finger" 100.00 62 100.00 100.00 8.69e-36 PDB 2L00 "Solution Structure Of The Non-Covalent Complex Of The Znf216 A20 Domain With Ubiquitin" 100.00 62 100.00 100.00 8.69e-36 DBJ BAC36321 "unnamed protein product [Mus musculus]" 96.77 213 100.00 100.00 1.49e-34 DBJ BAF83538 "unnamed protein product [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34 DBJ BAG73932 "zinc finger, AN1-type domain containing protein 5 [synthetic construct]" 96.77 213 100.00 100.00 1.42e-34 GB AAC42600 "zinc finger protein ZNF216 [Mus musculus]" 96.77 213 100.00 100.00 1.49e-34 GB AAC42601 "zinc finger protein 216 splice variant 1 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34 GB AAC42602 "zinc finger protein 216 splice variant 2 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34 GB AAC61801 "zinc finger protein 216 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34 GB AAH11018 "Zinc finger, AN1-type domain 5 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34 REF NP_001090975 "AN1-type zinc finger protein 5 [Sus scrofa]" 96.77 213 100.00 100.00 1.36e-34 REF NP_001094515 "AN1-type zinc finger protein 5 [Bos taurus]" 96.77 213 100.00 100.00 1.39e-34 REF NP_001095890 "AN1-type zinc finger protein 5 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34 REF NP_001095891 "AN1-type zinc finger protein 5 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34 REF NP_001157077 "AN1-type zinc finger protein 5 [Ovis aries]" 96.77 213 100.00 100.00 1.39e-34 SP B5DF11 "RecName: Full=AN1-type zinc finger protein 5; AltName: Full=Zinc finger protein 216" 96.77 213 100.00 100.00 1.24e-34 SP O76080 "RecName: Full=AN1-type zinc finger protein 5; AltName: Full=Zinc finger A20 domain-containing protein 2; AltName: Full=Zinc fin" 96.77 213 100.00 100.00 1.42e-34 SP O88878 "RecName: Full=AN1-type zinc finger protein 5; AltName: Full=Zinc finger A20 domain-containing protein 2; AltName: Full=Zinc fin" 96.77 213 100.00 100.00 1.49e-34 TPG DAA26877 "TPA: zinc finger, AN1-type domain 5 [Bos taurus]" 96.77 213 100.00 100.00 1.39e-34 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 no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; 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 'not present' _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 _Gene_mnemonic _Details $ZNF216-A20 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus Zfand5 ; Synonyms:Zfp216_predicted ORF Names:rCG_48158 Evidence for protein confirmed at transcript level ; 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 _Details $ZNF216-A20 'recombinant technology' . Escherichia coli 'c41 (DE3)' PGEX-4T1 'Expresed as an N-terminal GST fusion seperated by a thrombin cleavage site' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 50uM ZnCl2 used 0.1 mM DSS used for referencing ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZNF216-A20 1 mM 'natural abundance' $ZN 50 uM 'natural abundance' DSS 0.1 mM 'natural abundance' TRIS 5 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 50 uM ZnCl2 added 0.1 mM DSS added ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZNF216-A20 1.2 mM '[U-100% 15N]' $ZN 50 uM 'natural abundance' DSS 0.1 mM 'natural abundance' TRIS 5 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 50 uM ZnCl2 added 0.1 mM DSS used ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZNF216-A20 0.8 mM '[U-100% 13C; U-100% 15N]' $ZN 50 uM 'natural abundance' DSS 0.1 mM 'natural abundance' TRIS 5 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'Sample 2 soaked in 7% PAG gel' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZNF216-A20 1.2 mM '[U-100% 15N]' $ZN 50 uM 'natural abundance' DSS 0.1 mM 'natural abundance' TRIS 5 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'Polyacrylamide gel' 7 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 1.1.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.14 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'TXI Probe, triple axis gradients' 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_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_IPAP_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_4 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' 0.1 0.01 M pH 7 0.1 pH pressure 1 . atm temperature 298 0.05 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $CcpNMR stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Znf_A20 _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 GLY CA C 45.408 0.150 1 2 2 2 SER C C 176.198 0.150 1 3 2 2 SER CA C 58.354 0.025 1 4 2 2 SER CB C 63.877 0.169 1 5 3 3 MET H H 8.570 0.007 1 6 3 3 MET C C 176.118 0.054 1 7 3 3 MET CA C 55.752 0.017 1 8 3 3 MET CB C 32.636 0.092 1 9 3 3 MET N N 122.586 0.040 1 10 4 4 ALA H H 8.318 0.048 1 11 4 4 ALA HA H 4.295 0.001 1 12 4 4 ALA HB H 1.402 0.022 1 13 4 4 ALA C C 177.661 0.036 1 14 4 4 ALA CA C 52.839 0.065 1 15 4 4 ALA CB C 18.955 0.080 1 16 4 4 ALA N N 125.282 0.511 1 17 5 5 GLN H H 8.287 0.044 1 18 5 5 GLN HE21 H 6.859 0.005 1 19 5 5 GLN HE22 H 7.537 0.006 1 20 5 5 GLN C C 176.138 0.033 1 21 5 5 GLN CA C 56.176 0.100 1 22 5 5 GLN CB C 29.549 0.078 1 23 5 5 GLN N N 119.378 0.508 1 24 5 5 GLN NE2 N 112.393 0.001 1 25 6 6 GLU H H 8.447 0.044 1 26 6 6 GLU C C 176.797 0.011 1 27 6 6 GLU CA C 56.747 0.080 1 28 6 6 GLU CB C 30.189 0.046 1 29 6 6 GLU N N 122.225 0.510 1 30 7 7 THR H H 8.184 0.043 1 31 7 7 THR HA H 4.355 0.001 1 32 7 7 THR HB H 4.148 0.020 1 33 7 7 THR C C 174.394 0.025 1 34 7 7 THR CA C 61.958 0.087 1 35 7 7 THR CB C 69.848 0.065 1 36 7 7 THR N N 114.748 0.482 1 37 8 8 ASN H H 8.450 0.045 1 38 8 8 ASN HA H 4.725 0.020 1 39 8 8 ASN HB2 H 2.790 0.029 2 40 8 8 ASN HB3 H 2.894 0.004 2 41 8 8 ASN HD21 H 6.947 0.006 1 42 8 8 ASN HD22 H 7.624 0.004 1 43 8 8 ASN C C 175.024 0.150 1 44 8 8 ASN CA C 53.732 0.167 1 45 8 8 ASN CB C 38.900 0.133 1 46 8 8 ASN N N 120.826 0.460 1 47 8 8 ASN ND2 N 112.604 0.221 1 48 9 9 GLN H H 8.343 0.041 1 49 9 9 GLN HE21 H 6.838 0.005 1 50 9 9 GLN HE22 H 7.514 0.005 1 51 9 9 GLN C C 175.877 0.004 1 52 9 9 GLN CA C 55.909 0.085 1 53 9 9 GLN CB C 29.524 0.098 1 54 9 9 GLN N N 120.651 0.422 1 55 9 9 GLN NE2 N 112.493 0.400 1 56 10 10 THR H H 8.238 0.043 1 57 10 10 THR HA H 4.576 0.004 1 58 10 10 THR HB H 4.148 0.004 1 59 10 10 THR HG2 H 1.343 0.020 1 60 10 10 THR C C 174.899 0.150 1 61 10 10 THR CA C 60.089 0.148 1 62 10 10 THR CB C 69.769 0.049 1 63 10 10 THR CG2 C 20.212 0.150 1 64 10 10 THR N N 118.161 0.484 1 65 11 11 PRO HA H 4.414 0.006 1 66 11 11 PRO HB2 H 2.035 0.020 2 67 11 11 PRO HB3 H 2.305 0.002 2 68 11 11 PRO HD2 H 3.706 0.001 2 69 11 11 PRO HD3 H 3.827 0.010 2 70 11 11 PRO C C 177.088 0.150 1 71 11 11 PRO CA C 63.350 0.118 1 72 11 11 PRO CB C 32.122 0.021 1 73 11 11 PRO CD C 51.125 0.017 1 74 12 12 GLY H H 8.096 0.038 1 75 12 12 GLY HA2 H 3.931 0.007 2 76 12 12 GLY HA3 H 4.156 0.005 2 77 12 12 GLY C C 171.425 0.150 1 78 12 12 GLY CA C 44.594 0.068 1 79 12 12 GLY N N 109.201 0.492 1 80 13 13 PRO HA H 4.351 0.012 1 81 13 13 PRO HB2 H 1.577 0.006 2 82 13 13 PRO HB3 H 2.022 0.007 2 83 13 13 PRO HD2 H 3.467 0.003 2 84 13 13 PRO HD3 H 3.530 0.003 2 85 13 13 PRO HG2 H 1.716 0.015 2 86 13 13 PRO HG3 H 1.775 0.005 2 87 13 13 PRO C C 176.271 0.150 1 88 13 13 PRO CA C 62.934 0.109 1 89 13 13 PRO CB C 32.090 0.063 1 90 13 13 PRO CD C 49.697 0.043 1 91 13 13 PRO CG C 27.090 0.007 1 92 14 14 MET H H 8.548 0.037 1 93 14 14 MET HA H 4.638 0.008 1 94 14 14 MET HB2 H 2.022 0.010 1 95 14 14 MET HG2 H 2.506 0.008 1 96 14 14 MET C C 175.969 0.025 1 97 14 14 MET CA C 54.613 0.030 1 98 14 14 MET CB C 34.491 0.095 1 99 14 14 MET CG C 31.548 0.019 1 100 14 14 MET N N 120.120 0.443 1 101 15 15 LEU H H 8.633 0.033 1 102 15 15 LEU HA H 4.263 0.014 1 103 15 15 LEU HB2 H 1.610 0.011 1 104 15 15 LEU HD1 H 0.418 0.006 2 105 15 15 LEU HD2 H 0.836 0.004 2 106 15 15 LEU HG H 1.603 0.009 1 107 15 15 LEU C C 176.495 0.010 1 108 15 15 LEU CA C 55.200 0.100 1 109 15 15 LEU CB C 41.782 0.049 1 110 15 15 LEU CD1 C 22.512 0.042 2 111 15 15 LEU CD2 C 25.279 0.051 2 112 15 15 LEU CG C 27.407 0.055 1 113 15 15 LEU N N 125.183 0.418 1 114 16 16 CYS H H 9.151 0.031 1 115 16 16 CYS HA H 4.312 0.007 1 116 16 16 CYS HB2 H 2.562 0.006 2 117 16 16 CYS HB3 H 3.398 0.007 2 118 16 16 CYS C C 178.952 0.007 1 119 16 16 CYS CA C 60.552 0.077 1 120 16 16 CYS CB C 30.414 0.029 1 121 16 16 CYS N N 124.705 0.398 1 122 17 17 SER H H 8.225 0.029 1 123 17 17 SER HA H 4.244 0.004 1 124 17 17 SER HB2 H 3.968 0.003 2 125 17 17 SER HB3 H 4.079 0.002 2 126 17 17 SER C C 175.771 0.027 1 127 17 17 SER CA C 60.685 0.013 1 128 17 17 SER CB C 63.408 0.042 1 129 17 17 SER N N 126.720 0.418 1 130 18 18 THR H H 8.687 0.030 1 131 18 18 THR HA H 4.429 0.004 1 132 18 18 THR HB H 4.598 0.008 1 133 18 18 THR HG2 H 1.460 0.006 1 134 18 18 THR C C 176.819 0.012 1 135 18 18 THR CA C 63.160 0.093 1 136 18 18 THR CB C 69.408 0.069 1 137 18 18 THR CG2 C 22.425 0.069 1 138 18 18 THR N N 115.417 0.436 1 139 19 19 GLY H H 7.989 0.033 1 140 19 19 GLY HA2 H 3.887 0.008 2 141 19 19 GLY HA3 H 4.253 0.009 2 142 19 19 GLY C C 175.631 0.004 1 143 19 19 GLY CA C 45.801 0.061 1 144 19 19 GLY N N 107.287 0.387 1 145 20 20 CYS H H 7.335 0.029 1 146 20 20 CYS HA H 4.288 0.005 1 147 20 20 CYS HB2 H 2.677 0.003 2 148 20 20 CYS HB3 H 3.269 0.005 2 149 20 20 CYS C C 176.101 0.020 1 150 20 20 CYS CA C 60.113 0.085 1 151 20 20 CYS CB C 30.100 0.043 1 152 20 20 CYS N N 119.655 0.390 1 153 21 21 GLY H H 8.891 0.034 1 154 21 21 GLY HA2 H 3.422 0.004 2 155 21 21 GLY HA3 H 4.227 0.005 2 156 21 21 GLY C C 173.972 0.015 1 157 21 21 GLY CA C 45.346 0.017 1 158 21 21 GLY N N 111.719 0.412 1 159 22 22 PHE H H 8.913 0.032 1 160 22 22 PHE HA H 4.621 0.007 1 161 22 22 PHE HB2 H 3.313 0.004 2 162 22 22 PHE HB3 H 3.394 0.006 2 163 22 22 PHE HD1 H 7.676 0.004 3 164 22 22 PHE HD2 H 7.676 0.004 3 165 22 22 PHE HE1 H 7.403 0.007 3 166 22 22 PHE HE2 H 7.403 0.007 3 167 22 22 PHE HZ H 7.342 0.006 1 168 22 22 PHE C C 175.205 0.010 1 169 22 22 PHE CA C 57.225 0.039 1 170 22 22 PHE CB C 38.855 0.035 1 171 22 22 PHE N N 123.319 0.375 1 172 23 23 TYR H H 8.540 0.030 1 173 23 23 TYR HA H 4.714 0.006 1 174 23 23 TYR HB2 H 2.885 0.006 2 175 23 23 TYR HB3 H 3.151 0.006 2 176 23 23 TYR HD1 H 7.067 0.008 3 177 23 23 TYR HD2 H 7.067 0.008 3 178 23 23 TYR HE1 H 6.784 0.004 3 179 23 23 TYR HE2 H 6.784 0.004 3 180 23 23 TYR C C 176.695 0.011 1 181 23 23 TYR CA C 59.605 0.064 1 182 23 23 TYR CB C 38.321 0.075 1 183 23 23 TYR N N 118.787 0.433 1 184 24 24 GLY H H 8.785 0.027 1 185 24 24 GLY HA2 H 3.053 0.006 2 186 24 24 GLY HA3 H 3.955 0.004 2 187 24 24 GLY C C 171.574 0.019 1 188 24 24 GLY CA C 43.417 0.023 1 189 24 24 GLY N N 108.302 0.335 1 190 25 25 ASN H H 6.799 0.035 1 191 25 25 ASN HA H 5.194 0.006 1 192 25 25 ASN HB2 H 2.651 0.008 2 193 25 25 ASN HB3 H 3.396 0.006 2 194 25 25 ASN HD21 H 7.050 0.011 1 195 25 25 ASN HD22 H 7.655 0.013 1 196 25 25 ASN C C 175.538 0.150 1 197 25 25 ASN CA C 49.978 0.048 1 198 25 25 ASN CB C 41.029 0.051 1 199 25 25 ASN N N 116.897 0.331 1 200 25 25 ASN ND2 N 113.055 0.217 1 201 26 26 PRO HA H 4.237 0.005 1 202 26 26 PRO HB2 H 2.004 0.017 2 203 26 26 PRO HB3 H 2.397 0.007 2 204 26 26 PRO HD2 H 3.845 0.005 2 205 26 26 PRO HD3 H 3.945 0.015 2 206 26 26 PRO HG2 H 2.052 0.007 1 207 26 26 PRO C C 178.135 0.150 1 208 26 26 PRO CA C 64.950 0.127 1 209 26 26 PRO CB C 32.309 0.112 1 210 26 26 PRO CD C 51.729 0.044 1 211 26 26 PRO CG C 27.402 0.043 1 212 27 27 ARG H H 8.426 0.040 1 213 27 27 ARG HA H 4.257 0.005 1 214 27 27 ARG HB2 H 1.717 0.007 2 215 27 27 ARG HB3 H 1.895 0.008 2 216 27 27 ARG HG2 H 1.646 0.019 1 217 27 27 ARG C C 177.195 0.017 1 218 27 27 ARG CA C 57.384 0.085 1 219 27 27 ARG CB C 29.887 0.145 1 220 27 27 ARG N N 115.128 0.419 1 221 28 28 THR H H 7.533 0.027 1 222 28 28 THR HA H 3.760 0.009 1 223 28 28 THR HB H 3.178 0.011 1 224 28 28 THR HG2 H 0.484 0.005 1 225 28 28 THR C C 175.220 0.150 1 226 28 28 THR CA C 58.394 0.080 1 227 28 28 THR CB C 66.577 0.166 1 228 28 28 THR CG2 C 20.302 0.034 1 229 28 28 THR N N 110.844 0.337 1 230 29 29 ASN H H 8.122 0.030 1 231 29 29 ASN HA H 4.408 0.005 1 232 29 29 ASN HB2 H 2.625 0.009 2 233 29 29 ASN HB3 H 3.187 0.005 2 234 29 29 ASN HD21 H 6.798 0.006 1 235 29 29 ASN HD22 H 6.964 0.007 1 236 29 29 ASN C C 174.575 0.022 1 237 29 29 ASN CA C 54.136 0.092 1 238 29 29 ASN CB C 37.968 0.083 1 239 29 29 ASN CG C 177.831 0.028 1 240 29 29 ASN N N 117.131 0.412 1 241 29 29 ASN ND2 N 109.603 0.235 1 242 30 30 GLY H H 7.848 0.035 1 243 30 30 GLY HA2 H 3.396 0.004 2 244 30 30 GLY HA3 H 4.064 0.005 2 245 30 30 GLY C C 174.168 0.013 1 246 30 30 GLY CA C 46.012 0.066 1 247 30 30 GLY N N 104.571 0.459 1 248 31 31 MET H H 7.826 0.027 1 249 31 31 MET HA H 5.928 0.008 1 250 31 31 MET HB2 H 2.271 0.010 2 251 31 31 MET HB3 H 2.379 0.005 2 252 31 31 MET HE H 1.805 0.008 1 253 31 31 MET HG2 H 2.609 0.006 1 254 31 31 MET C C 177.589 0.020 1 255 31 31 MET CA C 54.416 0.130 1 256 31 31 MET CB C 36.705 0.025 1 257 31 31 MET CE C 18.303 0.015 1 258 31 31 MET CG C 33.580 0.097 1 259 31 31 MET N N 119.347 0.369 1 260 32 32 CYS H H 10.103 0.024 1 261 32 32 CYS HA H 4.942 0.002 1 262 32 32 CYS HB2 H 2.900 0.004 2 263 32 32 CYS HB3 H 3.447 0.008 2 264 32 32 CYS C C 175.511 0.011 1 265 32 32 CYS CA C 58.273 0.086 1 266 32 32 CYS CB C 31.428 0.068 1 267 32 32 CYS N N 123.829 0.380 1 268 33 33 SER H H 8.597 0.047 1 269 33 33 SER HA H 4.196 0.002 1 270 33 33 SER HB2 H 4.004 0.011 1 271 33 33 SER C C 176.818 0.150 1 272 33 33 SER CA C 62.726 0.109 1 273 33 33 SER CB C 62.860 0.078 1 274 33 33 SER N N 113.564 0.405 1 275 34 34 VAL H H 7.737 0.029 1 276 34 34 VAL HA H 3.755 0.003 1 277 34 34 VAL HB H 2.279 0.005 1 278 34 34 VAL HG1 H 0.950 0.003 2 279 34 34 VAL HG2 H 1.020 0.005 2 280 34 34 VAL C C 178.931 0.015 1 281 34 34 VAL CA C 66.659 0.062 1 282 34 34 VAL CB C 32.315 0.055 1 283 34 34 VAL CG1 C 21.641 0.551 2 284 34 34 VAL CG2 C 22.573 0.062 2 285 34 34 VAL N N 124.072 0.392 1 286 35 35 CYS H H 9.091 0.032 1 287 35 35 CYS HA H 4.016 0.005 1 288 35 35 CYS HB2 H 2.990 0.010 2 289 35 35 CYS HB3 H 3.014 0.016 2 290 35 35 CYS C C 178.934 0.150 1 291 35 35 CYS CA C 64.623 0.044 1 292 35 35 CYS CB C 29.205 0.050 1 293 35 35 CYS N N 125.387 0.317 1 294 36 36 TYR H H 9.171 0.032 1 295 36 36 TYR HA H 4.576 0.010 1 296 36 36 TYR HB2 H 2.995 0.006 2 297 36 36 TYR HB3 H 3.277 0.005 2 298 36 36 TYR HD1 H 7.140 0.003 3 299 36 36 TYR HD2 H 7.140 0.003 3 300 36 36 TYR HE1 H 6.805 0.004 3 301 36 36 TYR HE2 H 6.805 0.004 3 302 36 36 TYR C C 176.990 0.003 1 303 36 36 TYR CA C 61.164 0.089 1 304 36 36 TYR CB C 38.636 0.083 1 305 36 36 TYR N N 121.288 0.360 1 306 37 37 LYS H H 7.719 0.029 1 307 37 37 LYS HA H 3.839 0.004 1 308 37 37 LYS HB2 H 2.030 0.010 1 309 37 37 LYS HD2 H 1.677 0.005 2 310 37 37 LYS HD3 H 1.734 0.010 2 311 37 37 LYS HE2 H 3.012 0.014 1 312 37 37 LYS HG2 H 1.459 0.006 1 313 37 37 LYS C C 179.437 0.044 1 314 37 37 LYS CA C 59.957 0.056 1 315 37 37 LYS CB C 32.204 0.157 1 316 37 37 LYS CD C 25.292 0.030 1 317 37 37 LYS CE C 42.151 0.023 1 318 37 37 LYS CG C 25.271 0.016 1 319 37 37 LYS N N 118.479 0.312 1 320 38 38 GLU H H 7.691 0.027 1 321 38 38 GLU HA H 4.059 0.003 1 322 38 38 GLU HB2 H 2.143 0.006 1 323 38 38 GLU HG2 H 2.267 0.010 2 324 38 38 GLU HG3 H 2.439 0.007 2 325 38 38 GLU C C 178.622 0.015 1 326 38 38 GLU CA C 59.533 0.168 1 327 38 38 GLU CB C 29.241 0.050 1 328 38 38 GLU CG C 36.295 0.076 1 329 38 38 GLU N N 118.991 0.293 1 330 39 39 HIS H H 8.318 0.026 1 331 39 39 HIS HA H 4.242 0.019 1 332 39 39 HIS HB2 H 3.073 0.004 2 333 39 39 HIS HB3 H 3.447 0.009 2 334 39 39 HIS HD2 H 6.696 0.006 1 335 39 39 HIS HE1 H 7.691 0.013 1 336 39 39 HIS C C 177.918 0.132 1 337 39 39 HIS CA C 59.904 0.056 1 338 39 39 HIS CB C 30.486 0.091 1 339 39 39 HIS N N 121.172 0.318 1 340 40 40 LEU H H 8.228 0.026 1 341 40 40 LEU HA H 3.718 0.004 1 342 40 40 LEU HB2 H 1.303 0.006 2 343 40 40 LEU HB3 H 1.611 0.006 2 344 40 40 LEU HD1 H 0.627 0.004 2 345 40 40 LEU HD2 H 0.664 0.005 2 346 40 40 LEU HG H 1.224 0.007 1 347 40 40 LEU C C 180.023 0.003 1 348 40 40 LEU CA C 57.473 0.111 1 349 40 40 LEU CB C 41.760 0.070 1 350 40 40 LEU CD1 C 25.257 0.019 2 351 40 40 LEU CD2 C 22.426 0.022 2 352 40 40 LEU CG C 26.185 0.126 1 353 40 40 LEU N N 119.274 0.338 1 354 41 41 GLN H H 7.785 0.025 1 355 41 41 GLN HA H 4.026 0.006 1 356 41 41 GLN HB2 H 2.161 0.003 1 357 41 41 GLN HE21 H 6.848 0.004 1 358 41 41 GLN HE22 H 7.400 0.007 1 359 41 41 GLN HG2 H 2.386 0.004 2 360 41 41 GLN HG3 H 2.476 0.002 2 361 41 41 GLN C C 178.137 0.009 1 362 41 41 GLN CA C 58.213 0.112 1 363 41 41 GLN CB C 28.444 0.056 1 364 41 41 GLN CD C 180.335 0.016 1 365 41 41 GLN CG C 33.822 0.082 1 366 41 41 GLN N N 118.290 0.312 1 367 41 41 GLN NE2 N 111.634 0.150 1 368 42 42 ARG H H 7.869 0.031 1 369 42 42 ARG HA H 4.123 0.010 1 370 42 42 ARG HB2 H 1.884 0.006 1 371 42 42 ARG HD2 H 3.181 0.008 2 372 42 42 ARG HD3 H 3.243 0.020 2 373 42 42 ARG HG2 H 1.619 0.005 2 374 42 42 ARG HG3 H 1.797 0.014 2 375 42 42 ARG C C 178.372 0.010 1 376 42 42 ARG CA C 58.284 0.101 1 377 42 42 ARG CB C 30.233 0.086 1 378 42 42 ARG CD C 43.357 0.069 1 379 42 42 ARG CG C 27.865 0.012 1 380 42 42 ARG N N 119.057 0.352 1 381 43 43 GLN H H 7.829 0.030 1 382 43 43 GLN HA H 4.087 0.005 1 383 43 43 GLN HB2 H 1.947 0.007 2 384 43 43 GLN HB3 H 2.050 0.010 2 385 43 43 GLN HE21 H 6.777 0.006 1 386 43 43 GLN HE22 H 7.140 0.003 1 387 43 43 GLN HG2 H 2.194 0.004 1 388 43 43 GLN C C 177.450 0.027 1 389 43 43 GLN CA C 56.974 0.154 1 390 43 43 GLN CB C 28.781 0.046 1 391 43 43 GLN CG C 33.673 0.031 1 392 43 43 GLN N N 118.107 0.338 1 393 43 43 GLN NE2 N 111.808 0.184 1 394 44 44 GLN H H 7.954 0.043 1 395 44 44 GLN HA H 4.214 0.013 1 396 44 44 GLN HB2 H 2.074 0.020 1 397 44 44 GLN HE21 H 6.817 0.004 1 398 44 44 GLN HE22 H 7.435 0.005 1 399 44 44 GLN HG2 H 2.414 0.002 1 400 44 44 GLN C C 176.723 0.020 1 401 44 44 GLN CA C 56.956 0.026 1 402 44 44 GLN CB C 28.788 0.017 1 403 44 44 GLN CG C 33.801 0.171 1 404 44 44 GLN N N 118.974 0.442 1 405 44 44 GLN NE2 N 111.634 0.045 1 406 45 45 ASN H H 8.151 0.045 1 407 45 45 ASN HA H 4.722 0.020 1 408 45 45 ASN HB2 H 2.771 0.020 2 409 45 45 ASN HB3 H 2.852 0.011 2 410 45 45 ASN HD21 H 6.904 0.004 1 411 45 45 ASN HD22 H 7.596 0.008 1 412 45 45 ASN C C 175.776 0.150 1 413 45 45 ASN CA C 53.582 0.130 1 414 45 45 ASN CB C 38.803 0.079 1 415 45 45 ASN N N 118.277 0.480 1 416 45 45 ASN ND2 N 112.568 0.149 1 417 46 46 SER H H 8.128 0.004 1 418 46 46 SER HA H 4.400 0.020 1 419 46 46 SER HB2 H 3.935 0.020 1 420 46 46 SER C C 175.217 0.150 1 421 46 46 SER CA C 59.415 0.105 1 422 46 46 SER CB C 63.871 0.015 1 423 46 46 SER N N 115.552 0.027 1 424 47 47 GLY H H 8.316 0.042 1 425 47 47 GLY HA2 H 4.013 0.005 1 426 47 47 GLY C C 174.237 0.011 1 427 47 47 GLY CA C 45.524 0.058 1 428 47 47 GLY N N 110.274 0.417 1 429 48 48 ARG H H 7.959 0.051 1 430 48 48 ARG HA H 4.347 0.002 1 431 48 48 ARG HB2 H 1.869 0.020 1 432 48 48 ARG C C 176.280 0.040 1 433 48 48 ARG CA C 56.241 0.079 1 434 48 48 ARG CB C 30.669 0.025 1 435 48 48 ARG N N 120.094 0.509 1 436 49 49 MET H H 8.333 0.044 1 437 49 49 MET HA H 4.516 0.002 1 438 49 49 MET HB2 H 2.016 0.002 2 439 49 49 MET HB3 H 2.110 0.001 2 440 49 49 MET HG2 H 2.558 0.008 2 441 49 49 MET HG3 H 2.624 0.001 2 442 49 49 MET C C 175.997 0.029 1 443 49 49 MET CA C 55.346 0.013 1 444 49 49 MET CB C 33.007 0.071 1 445 49 49 MET CG C 32.065 0.150 1 446 49 49 MET N N 121.096 0.450 1 447 50 50 SER H H 8.301 0.039 1 448 50 50 SER HB2 H 3.878 0.020 1 449 50 50 SER C C 172.887 0.150 1 450 50 50 SER CA C 56.527 0.150 1 451 50 50 SER CB C 63.557 0.006 1 452 50 50 SER N N 118.459 0.402 1 453 51 51 PRO C C 177.137 0.150 1 454 51 51 PRO CA C 63.470 0.032 1 455 51 51 PRO CB C 31.768 0.150 1 456 52 52 MET H H 8.369 0.048 1 457 52 52 MET C C 176.900 0.010 1 458 52 52 MET CA C 55.890 0.103 1 459 52 52 MET CB C 32.576 0.136 1 460 52 52 MET N N 119.912 0.537 1 461 53 53 GLY H H 8.358 0.044 1 462 53 53 GLY HA2 H 4.020 0.003 1 463 53 53 GLY C C 174.333 0.033 1 464 53 53 GLY CA C 45.377 0.036 1 465 53 53 GLY N N 110.105 0.424 1 466 54 54 THR H H 8.038 0.040 1 467 54 54 THR HA H 4.356 0.008 1 468 54 54 THR HB H 4.250 0.020 1 469 54 54 THR HG2 H 1.216 0.020 1 470 54 54 THR C C 174.615 0.150 1 471 54 54 THR CA C 61.845 0.008 1 472 54 54 THR CB C 70.066 0.048 1 473 54 54 THR CG2 C 21.558 0.150 1 474 54 54 THR N N 113.550 0.476 1 475 55 55 ALA H H 8.406 0.037 1 476 55 55 ALA HA H 4.402 0.020 1 477 55 55 ALA HB H 1.423 0.020 1 478 55 55 ALA C C 177.794 0.001 1 479 55 55 ALA CA C 52.735 0.056 1 480 55 55 ALA CB C 19.142 0.039 1 481 55 55 ALA N N 126.617 0.413 1 482 56 56 SER H H 8.317 0.007 1 483 56 56 SER HA H 4.453 0.020 1 484 56 56 SER HB2 H 3.879 0.020 1 485 56 56 SER C C 175.228 0.150 1 486 56 56 SER CA C 58.493 0.025 1 487 56 56 SER CB C 63.812 0.131 1 488 56 56 SER N N 115.265 0.036 1 489 57 57 GLY H H 8.404 0.003 1 490 57 57 GLY CA C 45.390 0.053 1 491 57 57 GLY N N 110.922 0.045 1 492 58 58 SER H H 8.232 0.005 1 493 58 58 SER CA C 58.323 0.150 1 494 58 58 SER CB C 63.904 0.150 1 495 58 58 SER N N 115.531 0.040 1 496 59 59 ASN H H 8.476 0.034 1 497 59 59 ASN HD21 H 6.907 0.002 1 498 59 59 ASN HD22 H 7.582 0.003 1 499 59 59 ASN C C 174.878 0.150 1 500 59 59 ASN CA C 53.373 0.087 1 501 59 59 ASN CB C 39.059 0.028 1 502 59 59 ASN N N 120.644 0.336 1 503 59 59 ASN ND2 N 112.726 0.157 1 504 60 60 SER H H 8.194 0.041 1 505 60 60 SER C C 172.684 0.150 1 506 60 60 SER CA C 56.391 0.150 1 507 60 60 SER CB C 63.485 0.150 1 508 60 60 SER N N 117.251 0.481 1 509 61 61 PRO C C 176.426 0.016 1 510 61 61 PRO CA C 63.793 0.150 1 511 61 61 PRO CB C 31.993 0.007 1 512 62 62 THR H H 7.763 0.037 1 513 62 62 THR HA H 4.146 0.002 1 514 62 62 THR HB H 4.231 0.003 1 515 62 62 THR HG2 H 1.178 0.003 1 516 62 62 THR C C 179.327 0.000 1 517 62 62 THR CA C 63.339 0.029 1 518 62 62 THR CB C 71.050 0.072 1 519 62 62 THR CG2 C 22.060 0.150 1 520 62 62 THR N N 119.132 0.442 1 stop_ save_