data_30030 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of AN1-type zinc finger domain from Cuz1 (Cdc48 associated ubiquitin-like/zinc-finger protein-1) ; _BMRB_accession_number 30030 _BMRB_flat_file_name bmr30030.str _Entry_type original _Submission_date 2016-03-01 _Accession_date 2016-03-01 _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 Sun Z.-Y J. . 2 Hanna J. . . 3 Wagner G. . . 4 Bhanu M. K. . 5 Allan M. . . 6 Arthanari H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 303 "13C chemical shifts" 219 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-30 original BMRB . stop_ _Original_release_date 2016-09-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the Cuz1 AN1 Zinc Finger Domain: An Exposed LDFLP Motif Defines a Subfamily of AN1 Proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27662200 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Z.-Y J . 2 Bhanu M. K. . 3 Allan M. . . 4 Arthanari H. . . 5 Wagner G. . . 6 Hanna J. . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 11 _Journal_issue 9 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0163660 _Page_last e0163660 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CDC48-associated ubiquitin-like/zinc finger protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION' $entity_ZN '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 'CDC48-associated ubiquitin-like/zinc finger protein 1' _Molecular_mass 6003.831 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; MLDVGKHCAYCRQLDFLPFH CSFCNEDFCSNHRLKEDHHC RWLLEHEEV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 11 MET 2 12 LEU 3 13 ASP 4 14 VAL 5 15 GLY 6 16 LYS 7 17 HIS 8 18 CYS 9 19 ALA 10 20 TYR 11 21 CYS 12 22 ARG 13 23 GLN 14 24 LEU 15 25 ASP 16 26 PHE 17 27 LEU 18 28 PRO 19 29 PHE 20 30 HIS 21 31 CYS 22 32 SER 23 33 PHE 24 34 CYS 25 35 ASN 26 36 GLU 27 37 ASP 28 38 PHE 29 39 CYS 30 40 SER 31 41 ASN 32 42 HIS 33 43 ARG 34 44 LEU 35 45 LYS 36 46 GLU 37 47 ASP 38 48 HIS 39 49 HIS 40 50 CYS 41 51 ARG 42 52 TRP 43 53 LEU 44 54 LEU 45 55 GLU 46 56 HIS 47 57 GLU 48 58 GLU 49 59 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '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 _Gene_mnemonic $entity_1 'bakers yeast' 4932 Eukaryota Fungi Saccharomyces Cerevisiae '6xHIS-Cuz1-AN1-ZnF (residues 11-59) in pET45b' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 DE3 pET45b pJH190 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-100% 15N] cuz1, 5 mM Tris, 50 mM NaCl, 0.2 mM ZnCl2, 1 mM DTT, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 1 mM 'natural abundance' NaCl 50 mM 'natural abundance' Tris 5 mM 'natural abundance' ZnCl2 0.2 mM 'natural abundance' $entity_1 1.0 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.7 mM [U-100% 13C; U-100% 15N] cuz1, 5 mM Tris, 50 mM NaCl, 0.2 mM ZnCl2, 1 mM DTT, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 1 mM 'natural abundance' NaCl 50 mM 'natural abundance' Tris 5 mM 'natural abundance' ZnCl2 0.2 mM 'natural abundance' $entity_1 0.7 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.85 mM cuz1, 5 mM [U-2H] Tris, 50 mM NaCl, 0.2 mM ZnCl2, 1 mM [U-2H] DTT, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 1 mM [U-2H] NaCl 50 mM 'natural abundance' Tris 5 mM [U-2H] ZnCl2 0.2 mM 'natural abundance' $entity_1 0.85 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name hmsIST _Version . loop_ _Vendor _Address _Electronic_address 'Hyberts, S.G and Wagner, G' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_3 save_ save_2D_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 50 . mM pH 7.5 . 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Software_label $software_1 stop_ loop_ _Experiment_label '3D HNCA' '3D HNCO' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_2 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 11 1 MET N N 119.773 0.000 1 2 11 1 MET H H 7.970 0.000 1 3 11 1 MET CA C 55.576 0.000 1 4 11 1 MET HA H 4.395 0.000 1 5 11 1 MET CB C 32.577 0.000 1 6 11 1 MET HB2 H 2.046 0.000 2 7 11 1 MET HB3 H 1.986 0.000 2 8 11 1 MET CG C 32.121 0.000 1 9 11 1 MET HG2 H 2.533 0.000 2 10 11 1 MET HG3 H 2.455 0.000 2 11 11 1 MET C C 176.187 0.000 1 12 12 2 LEU N N 122.117 0.000 1 13 12 2 LEU H H 7.995 0.000 1 14 12 2 LEU CA C 55.474 0.000 1 15 12 2 LEU HA H 4.286 0.000 1 16 12 2 LEU CB C 42.474 0.000 1 17 12 2 LEU HB2 H 1.639 0.000 2 18 12 2 LEU HB3 H 1.535 0.000 2 19 12 2 LEU HG H 1.613 0.000 1 20 12 2 LEU HD1 H 0.847 0.000 2 21 12 2 LEU HD2 H 0.814 0.000 2 22 12 2 LEU CD1 C 25.077 0.000 2 23 12 2 LEU CD2 C 23.333 0.000 2 24 12 2 LEU C C 177.072 0.000 1 25 13 3 ASP N N 120.380 0.000 1 26 13 3 ASP H H 8.267 0.000 1 27 13 3 ASP CA C 54.552 0.000 1 28 13 3 ASP HA H 4.630 0.000 1 29 13 3 ASP CB C 41.130 0.000 1 30 13 3 ASP HB2 H 2.733 0.000 2 31 13 3 ASP HB3 H 2.614 0.000 2 32 13 3 ASP C C 176.149 0.000 1 33 14 4 VAL N N 117.840 0.000 1 34 14 4 VAL H H 7.881 0.000 1 35 14 4 VAL CA C 61.977 0.000 1 36 14 4 VAL HA H 4.233 0.000 1 37 14 4 VAL CB C 33.046 0.000 1 38 14 4 VAL HB H 2.169 0.000 1 39 14 4 VAL HG1 H 0.938 0.000 2 40 14 4 VAL HG2 H 0.923 0.000 2 41 14 4 VAL CG1 C 21.331 0.000 2 42 14 4 VAL CG2 C 20.053 0.000 2 43 14 4 VAL C C 176.128 0.000 1 44 15 5 GLY N N 109.871 0.000 1 45 15 5 GLY H H 8.212 0.000 1 46 15 5 GLY CA C 44.873 0.000 1 47 15 5 GLY HA2 H 3.478 0.000 2 48 15 5 GLY HA3 H 3.822 0.000 2 49 15 5 GLY C C 172.973 0.000 1 50 16 6 LYS N N 118.074 0.000 1 51 16 6 LYS H H 7.830 0.000 1 52 16 6 LYS CA C 54.426 0.000 1 53 16 6 LYS HA H 4.466 0.000 1 54 16 6 LYS CB C 35.858 0.000 1 55 16 6 LYS HB2 H 1.652 0.000 2 56 16 6 LYS HB3 H 1.342 0.000 2 57 16 6 LYS CG C 25.033 0.000 1 58 16 6 LYS HG2 H 1.328 0.000 1 59 16 6 LYS HG3 H 1.328 0.000 1 60 16 6 LYS CD C 28.930 0.000 1 61 16 6 LYS HD2 H 1.637 0.000 2 62 16 6 LYS HD3 H 1.509 0.000 2 63 16 6 LYS CE C 42.249 0.000 1 64 16 6 LYS HE2 H 2.909 0.000 1 65 16 6 LYS HE3 H 2.909 0.000 1 66 16 6 LYS C C 175.302 0.000 1 67 17 7 HIS N N 120.052 0.000 1 68 17 7 HIS H H 8.473 0.000 1 69 17 7 HIS CA C 56.523 0.000 1 70 17 7 HIS HA H 4.392 0.000 1 71 17 7 HIS CB C 30.295 0.000 1 72 17 7 HIS HB2 H 2.746 0.000 2 73 17 7 HIS HB3 H 2.533 0.000 2 74 17 7 HIS HD2 H 7.007 0.000 1 75 17 7 HIS C C 174.302 0.000 1 76 18 8 CYS N N 124.988 0.000 1 77 18 8 CYS H H 8.638 0.000 1 78 18 8 CYS CA C 59.126 0.000 1 79 18 8 CYS HA H 4.121 0.000 1 80 18 8 CYS CB C 32.273 0.000 1 81 18 8 CYS HB2 H 3.631 0.000 2 82 18 8 CYS HB3 H 3.151 0.000 2 83 18 8 CYS C C 177.561 0.000 1 84 19 9 ALA N N 133.659 0.000 1 85 19 9 ALA H H 9.189 0.000 1 86 19 9 ALA CA C 54.931 0.000 1 87 19 9 ALA HA H 4.087 0.000 1 88 19 9 ALA HB H 1.241 0.000 1 89 19 9 ALA CB C 18.194 0.000 1 90 19 9 ALA C C 177.381 0.000 1 91 20 10 TYR N N 119.187 0.000 1 92 20 10 TYR H H 9.153 0.000 1 93 20 10 TYR CA C 60.851 0.000 1 94 20 10 TYR HA H 4.710 0.000 1 95 20 10 TYR CB C 40.907 0.000 1 96 20 10 TYR HB2 H 3.327 0.000 2 97 20 10 TYR HB3 H 2.849 0.000 2 98 20 10 TYR HD1 H 6.301 0.000 3 99 20 10 TYR HD2 H 6.301 0.000 3 100 20 10 TYR HE1 H 6.552 0.000 3 101 20 10 TYR HE2 H 6.552 0.000 3 102 20 10 TYR CD1 C 132.042 0.000 3 103 20 10 TYR CE1 C 118.164 0.000 3 104 20 10 TYR C C 176.117 0.000 1 105 21 11 CYS N N 117.957 0.000 1 106 21 11 CYS H H 8.574 0.000 1 107 21 11 CYS CA C 58.635 0.000 1 108 21 11 CYS HA H 4.860 0.000 1 109 21 11 CYS CB C 33.807 0.000 1 110 21 11 CYS HB2 H 3.578 0.000 2 111 21 11 CYS HB3 H 2.680 0.000 2 112 21 11 CYS C C 175.977 0.000 1 113 22 12 ARG N N 116.961 0.000 1 114 22 12 ARG H H 8.256 0.000 1 115 22 12 ARG CA C 58.326 0.000 1 116 22 12 ARG HA H 4.139 0.000 1 117 22 12 ARG CB C 26.949 0.000 1 118 22 12 ARG HB2 H 2.213 0.000 2 119 22 12 ARG HB3 H 2.084 0.000 2 120 22 12 ARG CG C 27.156 0.000 1 121 22 12 ARG HG2 H 1.538 0.000 2 122 22 12 ARG HG3 H 1.462 0.000 2 123 22 12 ARG CD C 42.402 0.000 1 124 22 12 ARG HD2 H 3.083 0.000 2 125 22 12 ARG HD3 H 3.062 0.000 2 126 22 12 ARG C C 175.139 0.000 1 127 23 13 GLN N N 122.430 0.000 1 128 23 13 GLN H H 8.695 0.000 1 129 23 13 GLN CA C 56.952 0.000 1 130 23 13 GLN HA H 4.384 0.000 1 131 23 13 GLN CB C 30.114 0.000 1 132 23 13 GLN HB2 H 2.369 0.000 2 133 23 13 GLN HB3 H 2.059 0.000 2 134 23 13 GLN CG C 34.427 0.000 1 135 23 13 GLN HG2 H 2.546 0.000 2 136 23 13 GLN HG3 H 2.493 0.000 2 137 23 13 GLN NE2 N 113.839 0.000 1 138 23 13 GLN HE21 H 7.773 0.000 2 139 23 13 GLN HE22 H 6.946 0.000 2 140 23 13 GLN C C 176.047 0.000 1 141 24 14 LEU N N 126.349 0.000 1 142 24 14 LEU H H 8.599 0.000 1 143 24 14 LEU CA C 55.380 0.000 1 144 24 14 LEU HA H 3.933 0.000 1 145 24 14 LEU CB C 42.560 0.000 1 146 24 14 LEU HB2 H 1.436 0.000 2 147 24 14 LEU HB3 H 1.103 0.000 2 148 24 14 LEU CG C 26.691 0.000 1 149 24 14 LEU HG H 0.881 0.000 1 150 24 14 LEU HD1 H 0.515 0.000 2 151 24 14 LEU HD2 H 0.218 0.000 2 152 24 14 LEU CD1 C 24.994 0.000 2 153 24 14 LEU CD2 C 22.710 0.000 2 154 24 14 LEU C C 175.913 0.000 1 155 25 15 ASP N N 127.166 0.000 1 156 25 15 ASP H H 8.419 0.000 1 157 25 15 ASP CA C 53.303 0.000 1 158 25 15 ASP HA H 4.676 0.000 1 159 25 15 ASP CB C 44.747 0.000 1 160 25 15 ASP HB2 H 2.507 0.000 2 161 25 15 ASP HB3 H 2.238 0.000 2 162 25 15 ASP C C 175.193 0.000 1 163 26 16 PHE N N 123.189 0.000 1 164 26 16 PHE H H 8.429 0.000 1 165 26 16 PHE CA C 59.308 0.000 1 166 26 16 PHE HA H 4.411 0.000 1 167 26 16 PHE CB C 39.065 0.000 1 168 26 16 PHE HB2 H 3.262 0.000 2 169 26 16 PHE HB3 H 2.869 0.000 2 170 26 16 PHE HD1 H 7.184 0.000 3 171 26 16 PHE HD2 H 7.184 0.000 3 172 26 16 PHE HE1 H 7.249 0.000 3 173 26 16 PHE HE2 H 7.249 0.000 3 174 26 16 PHE CD1 C 131.372 0.000 3 175 26 16 PHE CE1 C 131.347 0.000 3 176 26 16 PHE CZ C 129.760 0.000 1 177 26 16 PHE HZ H 7.205 0.000 1 178 26 16 PHE C C 175.318 0.000 1 179 27 17 LEU N N 123.172 0.000 1 180 27 17 LEU H H 8.921 0.000 1 181 27 17 LEU CA C 52.335 0.000 1 182 27 17 LEU HA H 4.666 0.000 1 183 27 17 LEU CB C 42.418 0.000 1 184 27 17 LEU HB2 H 1.624 0.000 2 185 27 17 LEU HB3 H 1.453 0.000 2 186 27 17 LEU CG C 26.664 0.000 1 187 27 17 LEU HG H 1.438 0.000 1 188 27 17 LEU HD1 H 0.902 0.000 2 189 27 17 LEU HD2 H 0.873 0.000 2 190 27 17 LEU CD1 C 24.434 0.000 2 191 27 17 LEU CD2 C 24.490 0.000 2 192 27 17 LEU C C 172.997 0.000 1 193 28 18 PRO CD C 49.770 0.000 1 194 28 18 PRO CA C 63.018 0.000 1 195 28 18 PRO HA H 4.409 0.000 1 196 28 18 PRO CB C 32.879 0.000 1 197 28 18 PRO HB2 H 1.865 0.000 2 198 28 18 PRO HB3 H 1.734 0.000 2 199 28 18 PRO CG C 26.952 0.000 1 200 28 18 PRO HG2 H 1.850 0.000 2 201 28 18 PRO HG3 H 1.717 0.000 2 202 28 18 PRO HD2 H 3.443 0.000 1 203 28 18 PRO HD3 H 3.443 0.000 1 204 28 18 PRO C C 176.128 0.000 1 205 29 19 PHE N N 121.004 0.000 1 206 29 19 PHE H H 9.415 0.000 1 207 29 19 PHE CA C 57.344 0.000 1 208 29 19 PHE HA H 4.598 0.000 1 209 29 19 PHE CB C 41.485 0.000 1 210 29 19 PHE HB2 H 2.956 0.000 1 211 29 19 PHE HB3 H 2.956 0.000 1 212 29 19 PHE HD1 H 7.295 0.000 3 213 29 19 PHE HD2 H 7.295 0.000 3 214 29 19 PHE HE1 H 7.447 0.000 3 215 29 19 PHE HE2 H 7.447 0.000 3 216 29 19 PHE CD1 C 131.984 0.000 3 217 29 19 PHE CE1 C 131.984 0.000 3 218 29 19 PHE CZ C 130.072 0.000 1 219 29 19 PHE HZ H 7.421 0.000 1 220 29 19 PHE C C 174.464 0.000 1 221 30 20 HIS N N 126.259 0.000 1 222 30 20 HIS H H 8.765 0.000 1 223 30 20 HIS CA C 55.129 0.000 1 224 30 20 HIS HA H 5.116 0.000 1 225 30 20 HIS CB C 29.531 0.000 1 226 30 20 HIS HB2 H 3.072 0.000 2 227 30 20 HIS HB3 H 2.923 0.000 2 228 30 20 HIS ND1 N 178.714 0.000 1 229 30 20 HIS CD2 C 119.888 0.000 1 230 30 20 HIS CE1 C 136.395 0.000 1 231 30 20 HIS NE2 N 179.503 0.000 1 232 30 20 HIS HD2 H 6.845 0.000 1 233 30 20 HIS HE1 H 8.079 0.000 1 234 30 20 HIS C C 173.765 0.000 1 235 31 21 CYS N N 131.375 0.000 1 236 31 21 CYS H H 9.019 0.000 1 237 31 21 CYS CA C 58.831 0.000 1 238 31 21 CYS HA H 4.689 0.000 1 239 31 21 CYS CB C 31.813 0.000 1 240 31 21 CYS HB2 H 3.731 0.000 2 241 31 21 CYS HB3 H 2.958 0.000 2 242 31 21 CYS C C 176.764 0.000 1 243 32 22 SER N N 125.498 0.000 1 244 32 22 SER H H 9.116 0.000 1 245 32 22 SER CA C 60.382 0.000 1 246 32 22 SER HA H 4.199 0.000 1 247 32 22 SER CB C 62.931 0.000 1 248 32 22 SER HB2 H 3.742 0.000 2 249 32 22 SER HB3 H 3.662 0.000 2 250 32 22 SER C C 173.556 0.000 1 251 33 23 PHE N N 121.941 0.000 1 252 33 23 PHE H H 8.797 0.000 1 253 33 23 PHE CA C 60.543 0.000 1 254 33 23 PHE HA H 4.028 0.000 1 255 33 23 PHE CB C 38.639 0.000 1 256 33 23 PHE HB2 H 2.995 0.000 2 257 33 23 PHE HB3 H 2.554 0.000 2 258 33 23 PHE HD1 H 6.404 0.000 3 259 33 23 PHE HD2 H 6.404 0.000 3 260 33 23 PHE HE1 H 7.001 0.000 3 261 33 23 PHE HE2 H 7.001 0.000 3 262 33 23 PHE CD1 C 131.923 0.000 3 263 33 23 PHE CE1 C 131.066 0.000 3 264 33 23 PHE CZ C 129.649 0.000 1 265 33 23 PHE HZ H 7.072 0.000 1 266 33 23 PHE C C 176.327 0.000 1 267 34 24 CYS N N 116.575 0.000 1 268 34 24 CYS H H 7.964 0.000 1 269 34 24 CYS CA C 58.093 0.000 1 270 34 24 CYS HA H 5.026 0.000 1 271 34 24 CYS CB C 32.766 0.000 1 272 34 24 CYS HB2 H 3.592 0.000 2 273 34 24 CYS HB3 H 3.500 0.000 2 274 34 24 CYS C C 175.512 0.000 1 275 35 25 ASN N N 119.305 0.000 1 276 35 25 ASN H H 8.034 0.000 1 277 35 25 ASN CA C 54.593 0.000 1 278 35 25 ASN HA H 4.282 0.000 1 279 35 25 ASN CB C 37.536 0.000 1 280 35 25 ASN HB2 H 3.303 0.000 2 281 35 25 ASN HB3 H 2.732 0.000 2 282 35 25 ASN ND2 N 112.273 0.000 1 283 35 25 ASN HD21 H 7.588 0.000 2 284 35 25 ASN HD22 H 6.755 0.000 2 285 35 25 ASN C C 173.416 0.000 1 286 36 26 GLU N N 118.124 0.000 1 287 36 26 GLU H H 7.252 0.000 1 288 36 26 GLU CA C 54.734 0.000 1 289 36 26 GLU HA H 4.604 0.000 1 290 36 26 GLU CB C 32.856 0.000 1 291 36 26 GLU HB2 H 2.105 0.000 2 292 36 26 GLU HB3 H 1.467 0.000 2 293 36 26 GLU CG C 35.806 0.000 1 294 36 26 GLU HG2 H 2.283 0.000 2 295 36 26 GLU HG3 H 2.226 0.000 2 296 36 26 GLU C C 172.950 0.000 1 297 37 27 ASP N N 118.267 0.000 1 298 37 27 ASP H H 8.175 0.000 1 299 37 27 ASP CA C 53.537 0.000 1 300 37 27 ASP HA H 5.466 0.000 1 301 37 27 ASP CB C 44.647 0.000 1 302 37 27 ASP HB2 H 2.290 0.000 2 303 37 27 ASP HB3 H 2.136 0.000 2 304 37 27 ASP C C 174.161 0.000 1 305 38 28 PHE N N 116.492 0.000 1 306 38 28 PHE H H 9.026 0.000 1 307 38 28 PHE CA C 57.877 0.000 1 308 38 28 PHE HA H 5.662 0.000 1 309 38 28 PHE CB C 45.543 0.000 1 310 38 28 PHE HB2 H 3.412 0.000 2 311 38 28 PHE HB3 H 2.489 0.000 2 312 38 28 PHE CD1 C 130.313 0.000 3 313 38 28 PHE HD1 H 7.727 0.000 3 314 38 28 PHE CE1 C 132.529 0.000 3 315 38 28 PHE HE1 H 7.297 0.000 3 316 38 28 PHE CZ C 130.927 0.000 1 317 38 28 PHE HZ H 6.918 0.000 1 318 38 28 PHE CE2 C 131.423 0.000 3 319 38 28 PHE HE2 H 6.521 0.000 3 320 38 28 PHE CD2 C 131.502 0.000 3 321 38 28 PHE HD2 H 6.797 0.000 3 322 38 28 PHE C C 175.488 0.000 1 323 39 29 CYS N N 117.430 0.000 1 324 39 29 CYS H H 9.388 0.000 1 325 39 29 CYS CA C 57.559 0.000 1 326 39 29 CYS HA H 5.112 0.000 1 327 39 29 CYS CB C 31.925 0.000 1 328 39 29 CYS HB2 H 3.710 0.000 2 329 39 29 CYS HB3 H 2.988 0.000 2 330 39 29 CYS C C 176.746 0.000 1 331 40 30 SER N N 112.961 0.000 1 332 40 30 SER H H 8.651 0.000 1 333 40 30 SER CA C 62.020 0.000 1 334 40 30 SER HA H 3.908 0.000 1 335 40 30 SER CB C 62.951 0.000 1 336 40 30 SER HB2 H 4.051 0.000 2 337 40 30 SER HB3 H 4.010 0.000 2 338 40 30 SER C C 176.829 0.000 1 339 41 31 ASN N N 118.191 0.000 1 340 41 31 ASN H H 8.148 0.000 1 341 41 31 ASN CA C 55.136 0.000 1 342 41 31 ASN HA H 4.446 0.000 1 343 41 31 ASN CB C 38.236 0.000 1 344 41 31 ASN HB2 H 2.180 0.000 1 345 41 31 ASN HB3 H 2.180 0.000 1 346 41 31 ASN ND2 N 114.441 0.000 1 347 41 31 ASN HD21 H 7.614 0.000 2 348 41 31 ASN HD22 H 7.031 0.000 2 349 41 31 ASN C C 176.606 0.000 1 350 42 32 HIS N N 118.543 0.000 1 351 42 32 HIS H H 7.970 0.000 1 352 42 32 HIS CA C 57.119 0.000 1 353 42 32 HIS HA H 4.713 0.000 1 354 42 32 HIS CB C 32.070 0.000 1 355 42 32 HIS HB2 H 3.431 0.000 2 356 42 32 HIS HB3 H 3.250 0.000 2 357 42 32 HIS ND1 N 217.721 0.000 1 358 42 32 HIS CD2 C 119.893 0.000 1 359 42 32 HIS CE1 C 139.077 0.000 1 360 42 32 HIS NE2 N 172.002 0.000 1 361 42 32 HIS HD2 H 6.930 0.000 1 362 42 32 HIS HE1 H 8.161 0.000 1 363 42 32 HIS C C 172.973 0.000 1 364 43 33 ARG N N 119.773 0.000 1 365 43 33 ARG H H 7.086 0.000 1 366 43 33 ARG CA C 59.670 0.000 1 367 43 33 ARG HA H 3.811 0.000 1 368 43 33 ARG CB C 30.461 0.000 1 369 43 33 ARG HB2 H 1.415 0.000 2 370 43 33 ARG HB3 H 1.329 0.000 2 371 43 33 ARG CG C 26.213 0.000 1 372 43 33 ARG HG2 H 1.384 0.000 2 373 43 33 ARG HG3 H 1.038 0.000 2 374 43 33 ARG CD C 43.147 0.000 1 375 43 33 ARG HD2 H 2.464 0.000 2 376 43 33 ARG HD3 H 2.427 0.000 2 377 43 33 ARG C C 176.490 0.000 1 378 44 34 LEU N N 119.944 0.000 1 379 44 34 LEU H H 8.481 0.000 1 380 44 34 LEU CA C 55.046 0.000 1 381 44 34 LEU HA H 4.154 0.000 1 382 44 34 LEU CB C 40.285 0.000 1 383 44 34 LEU HB2 H 1.712 0.000 2 384 44 34 LEU HB3 H 1.400 0.000 2 385 44 34 LEU CG C 26.622 0.000 1 386 44 34 LEU HG H 1.607 0.000 1 387 44 34 LEU HD1 H 0.855 0.000 2 388 44 34 LEU HD2 H 0.799 0.000 2 389 44 34 LEU CD1 C 25.184 0.000 2 390 44 34 LEU CD2 C 22.352 0.000 2 391 44 34 LEU C C 178.725 0.000 1 392 45 35 LYS N N 121.685 0.000 1 393 45 35 LYS H H 8.537 0.000 1 394 45 35 LYS CA C 60.555 0.000 1 395 45 35 LYS HA H 2.434 0.000 1 396 45 35 LYS CB C 32.221 0.000 1 397 45 35 LYS HB2 H 1.572 0.000 2 398 45 35 LYS HB3 H 1.274 0.000 2 399 45 35 LYS CG C 24.777 0.000 1 400 45 35 LYS HG2 H 1.725 0.000 2 401 45 35 LYS HG3 H 1.507 0.000 2 402 45 35 LYS CD C 29.398 0.000 1 403 45 35 LYS HD2 H 1.150 0.000 2 404 45 35 LYS HD3 H 1.122 0.000 2 405 45 35 LYS CE C 40.495 0.000 1 406 45 35 LYS HE2 H 2.294 0.000 2 407 45 35 LYS HE3 H 2.063 0.000 2 408 45 35 LYS C C 178.236 0.000 1 409 46 36 GLU N N 116.444 0.000 1 410 46 36 GLU H H 9.528 0.000 1 411 46 36 GLU CA C 59.280 0.000 1 412 46 36 GLU HA H 3.677 0.000 1 413 46 36 GLU CB C 28.360 0.000 1 414 46 36 GLU HB2 H 1.793 0.000 2 415 46 36 GLU HB3 H 1.793 0.000 2 416 46 36 GLU CG C 36.525 0.000 1 417 46 36 GLU HG2 H 2.256 0.000 2 418 46 36 GLU HG3 H 2.107 0.000 2 419 46 36 GLU C C 178.143 0.000 1 420 47 37 ASP N N 117.352 0.000 1 421 47 37 ASP H H 6.878 0.000 1 422 47 37 ASP CA C 55.586 0.000 1 423 47 37 ASP HA H 4.516 0.000 1 424 47 37 ASP CB C 41.444 0.000 1 425 47 37 ASP HB2 H 2.752 0.000 2 426 47 37 ASP HB3 H 2.536 0.000 2 427 47 37 ASP C C 176.420 0.000 1 428 48 38 HIS N N 111.888 0.000 1 429 48 38 HIS H H 7.003 0.000 1 430 48 38 HIS CA C 54.165 0.000 1 431 48 38 HIS HA H 4.037 0.000 1 432 48 38 HIS CB C 28.080 0.000 1 433 48 38 HIS HB2 H 3.033 0.000 2 434 48 38 HIS HB3 H 2.433 0.000 2 435 48 38 HIS ND1 N 175.806 0.000 1 436 48 38 HIS CD2 C 128.715 0.000 1 437 48 38 HIS HD1 H 10.436 0.000 1 438 48 38 HIS CE1 C 136.782 0.000 1 439 48 38 HIS NE2 N 215.747 0.000 1 440 48 38 HIS HD2 H 6.402 0.000 1 441 48 38 HIS HE1 H 7.397 0.000 1 442 48 38 HIS C C 172.973 0.000 1 443 49 39 HIS N N 118.133 0.000 1 444 49 39 HIS H H 7.226 0.000 1 445 49 39 HIS CA C 55.746 0.000 1 446 49 39 HIS HA H 3.828 0.000 1 447 49 39 HIS CB C 26.538 0.000 1 448 49 39 HIS HB2 H 3.220 0.000 1 449 49 39 HIS HB3 H 3.220 0.000 1 450 49 39 HIS ND1 N 186.373 0.000 1 451 49 39 HIS CD2 C 120.077 0.000 1 452 49 39 HIS CE1 C 136.171 0.000 1 453 49 39 HIS NE2 N 177.845 0.000 1 454 49 39 HIS HD2 H 6.818 0.000 1 455 49 39 HIS HE1 H 8.042 0.000 1 456 49 39 HIS C C 173.183 0.000 1 457 50 40 CYS N N 117.917 0.000 1 458 50 40 CYS H H 7.455 0.000 1 459 50 40 CYS CA C 63.166 0.000 1 460 50 40 CYS HA H 3.998 0.000 1 461 50 40 CYS CB C 30.971 0.000 1 462 50 40 CYS HB2 H 2.543 0.000 2 463 50 40 CYS HB3 H 2.436 0.000 2 464 50 40 CYS C C 178.446 0.000 1 465 51 41 ARG N N 131.668 0.000 1 466 51 41 ARG H H 9.280 0.000 1 467 51 41 ARG CA C 59.211 0.000 1 468 51 41 ARG HA H 4.203 0.000 1 469 51 41 ARG CB C 30.274 0.000 1 470 51 41 ARG HB2 H 2.125 0.000 2 471 51 41 ARG HB3 H 2.032 0.000 2 472 51 41 ARG CG C 27.391 0.000 1 473 51 41 ARG HG2 H 1.871 0.000 1 474 51 41 ARG HG3 H 1.871 0.000 1 475 51 41 ARG CD C 43.483 0.000 1 476 51 41 ARG HD2 H 3.374 0.000 1 477 51 41 ARG HD3 H 3.374 0.000 1 478 51 41 ARG C C 177.633 0.000 1 479 52 42 TRP N N 121.530 0.000 1 480 52 42 TRP H H 8.542 0.000 1 481 52 42 TRP CA C 61.099 0.000 1 482 52 42 TRP HA H 4.370 0.000 1 483 52 42 TRP CB C 31.152 0.000 1 484 52 42 TRP HB2 H 3.541 0.000 2 485 52 42 TRP HB3 H 3.240 0.000 2 486 52 42 TRP CD1 C 127.533 0.000 1 487 52 42 TRP CE3 C 119.715 0.000 1 488 52 42 TRP NE1 N 130.203 0.000 1 489 52 42 TRP HD1 H 7.237 0.000 1 490 52 42 TRP HE3 H 7.113 0.000 1 491 52 42 TRP CZ3 C 121.754 0.000 1 492 52 42 TRP CZ2 C 114.741 0.000 1 493 52 42 TRP HE1 H 10.214 0.000 1 494 52 42 TRP HZ3 H 6.844 0.000 1 495 52 42 TRP CH2 C 124.585 0.000 1 496 52 42 TRP HZ2 H 7.313 0.000 1 497 52 42 TRP HH2 H 7.021 0.000 1 498 52 42 TRP C C 178.259 0.000 1 499 53 43 LEU N N 116.211 0.000 1 500 53 43 LEU H H 7.646 0.000 1 501 53 43 LEU CA C 56.737 0.000 1 502 53 43 LEU HA H 3.950 0.000 1 503 53 43 LEU CB C 41.934 0.000 1 504 53 43 LEU HB2 H 1.811 0.000 2 505 53 43 LEU HB3 H 1.565 0.000 2 506 53 43 LEU CG C 27.493 0.000 1 507 53 43 LEU HG H 1.561 0.000 1 508 53 43 LEU HD1 H 0.775 0.000 2 509 53 43 LEU HD2 H 0.906 0.000 2 510 53 43 LEU CD1 C 25.344 0.000 2 511 53 43 LEU CD2 C 23.231 0.000 2 512 53 43 LEU C C 178.166 0.000 1 513 54 44 LEU N N 117.852 0.000 1 514 54 44 LEU H H 7.397 0.000 1 515 54 44 LEU CA C 56.205 0.000 1 516 54 44 LEU HA H 4.163 0.000 1 517 54 44 LEU CB C 42.037 0.000 1 518 54 44 LEU HB2 H 1.789 0.000 2 519 54 44 LEU HB3 H 1.601 0.000 2 520 54 44 LEU CG C 27.014 0.000 1 521 54 44 LEU HG H 1.633 0.000 1 522 54 44 LEU HD1 H 0.918 0.000 2 523 54 44 LEU HD2 H 0.822 0.000 2 524 54 44 LEU CD1 C 25.077 0.000 2 525 54 44 LEU CD2 C 23.029 0.000 2 526 54 44 LEU C C 178.306 0.000 1 527 55 45 GLU N N 116.902 0.000 1 528 55 45 GLU H H 7.553 0.000 1 529 55 45 GLU CA C 56.492 0.000 1 530 55 45 GLU HA H 4.147 0.000 1 531 55 45 GLU CB C 30.655 0.000 1 532 55 45 GLU HB2 H 1.816 0.000 2 533 55 45 GLU HB3 H 1.710 0.000 2 534 55 45 GLU CG C 36.412 0.000 1 535 55 45 GLU HG2 H 2.212 0.000 2 536 55 45 GLU HG3 H 2.067 0.000 2 537 55 45 GLU C C 175.907 0.000 1 538 56 46 HIS N N 117.411 0.000 1 539 56 46 HIS H H 7.595 0.000 1 540 56 46 HIS CA C 55.576 0.000 1 541 56 46 HIS HA H 4.415 0.000 1 542 56 46 HIS CB C 29.063 0.000 1 543 56 46 HIS HB2 H 2.706 0.000 2 544 56 46 HIS HB3 H 2.218 0.000 2 545 56 46 HIS ND1 N 192.381 0.000 1 546 56 46 HIS CD2 C 119.297 0.000 1 547 56 46 HIS CE1 C 136.704 0.000 1 548 56 46 HIS NE2 N 176.266 0.000 1 549 56 46 HIS HD2 H 6.728 0.000 1 550 56 46 HIS HE1 H 8.316 0.000 1 551 56 46 HIS C C 173.672 0.000 1 552 57 47 GLU N N 121.390 0.000 1 553 57 47 GLU H H 8.072 0.000 1 554 57 47 GLU CA C 56.352 0.000 1 555 57 47 GLU HA H 4.254 0.000 1 556 57 47 GLU CB C 30.704 0.000 1 557 57 47 GLU HB2 H 1.972 0.000 2 558 57 47 GLU HB3 H 1.872 0.000 2 559 57 47 GLU CG C 36.287 0.000 1 560 57 47 GLU HG2 H 2.208 0.000 2 561 57 47 GLU HG3 H 2.158 0.000 2 562 57 47 GLU C C 176.094 0.000 1 563 58 48 GLU N N 123.199 0.000 1 564 58 48 GLU H H 8.494 0.000 1 565 58 48 GLU CA C 56.511 0.000 1 566 58 48 GLU HA H 4.360 0.000 1 567 58 48 GLU CB C 30.351 0.000 1 568 58 48 GLU HB2 H 2.054 0.000 2 569 58 48 GLU HB3 H 1.908 0.000 2 570 58 48 GLU CG C 36.290 0.000 1 571 58 48 GLU HG2 H 2.283 0.000 2 572 58 48 GLU HG3 H 2.221 0.000 2 573 58 48 GLU C C 175.512 0.000 1 574 59 49 VAL N N 125.675 0.000 1 575 59 49 VAL H H 7.785 0.000 1 576 59 49 VAL CA C 63.582 0.000 1 577 59 49 VAL HA H 4.050 0.000 1 578 59 49 VAL CB C 33.290 0.000 1 579 59 49 VAL HB H 2.079 0.000 1 580 59 49 VAL HG1 H 0.890 0.000 2 581 59 49 VAL HG2 H 0.871 0.000 2 582 59 49 VAL CG1 C 21.631 0.000 2 583 59 49 VAL CG2 C 20.107 0.000 2 584 59 49 VAL C C 181.007 0.000 1 stop_ save_