data_25229 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Human FAAP20 UBZ ; _BMRB_accession_number 25229 _BMRB_flat_file_name bmr25229.str _Entry_type original _Submission_date 2014-09-16 _Accession_date 2014-09-16 _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 Wojtaszek Jessica L. . 2 Wang Su . . 3 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" 233 "13C chemical shifts" 142 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-23 update BMRB 'update entry citation' 2014-12-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25229 'Human FAAP20 UBZ-Ubiquitin Complex' stop_ _Original_release_date 2016-09-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ubiquitin recognition by FAAP20 expands the complex interface beyond the canonical UBZ domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25414354 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wojtaszek Jessica L. . 2 Wang Su . . 3 Kim Hyungjin . . 4 Wu Qinglin L. . 5 D'Andrea Alan D . 6 Zhou Pei . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 42 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13997 _Page_last 14005 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human FAAP20 UBZ' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human FAAP20 UBZ' $UBZ 'ZINC ION' $entity_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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBZ _Molecular_mass 4853.517 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; SHMGAAALRSCPMCQKEFAP RLTQLDVDSHLAQCLAESTE DVTW ; loop_ _Residue_seq_code _Residue_label 1 SER 2 HIS 3 MET 4 GLY 5 ALA 6 ALA 7 ALA 8 LEU 9 ARG 10 SER 11 CYS 12 PRO 13 MET 14 CYS 15 GLN 16 LYS 17 GLU 18 PHE 19 ALA 20 PRO 21 ARG 22 LEU 23 THR 24 GLN 25 LEU 26 ASP 27 VAL 28 ASP 29 SER 30 HIS 31 LEU 32 ALA 33 GLN 34 CYS 35 LEU 36 ALA 37 GLU 38 SER 39 THR 40 GLU 41 ASP 42 VAL 43 THR 44 TRP 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 "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 _Gene_mnemonic $UBZ Human 9606 Eukaryota Metazoa Homo sapiens c1orf86 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 '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 $UBZ 1.5 mM '[U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBZ 1.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBZ 1.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 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_ save_SCRUB _Saveframe_category software _Name SCRUB _Version . loop_ _Vendor _Address _Electronic_address 'Coggins and Zhou' . . 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 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_3D_sparse-sampled_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCO' _Sample_label $sample_2 save_ save_3D_sparse-sampled_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCA' _Sample_label $sample_2 save_ save_3D_sparse-sampled_HNCOCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCOCA' _Sample_label $sample_2 save_ save_3D_sparse-sampled_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCACB' _Sample_label $sample_2 save_ save_3D_sparse-sampled_HNCOCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCOCACB' _Sample_label $sample_2 save_ save_3D_sparse-sampled_HACANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HACANH' _Sample_label $sample_2 save_ save_3D_sparse-sampled_HACACONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HACACONH' _Sample_label $sample_2 save_ save_4D_sparse-sampled_HCccoNH_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled HCccoNH TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_4D_sparse-sampled_HCCH_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled HCCH TOCSY' _Sample_label $sample_3 save_ save_4D_sparse-sampled_CHCH_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled CHCH NOESY' _Sample_label $sample_3 save_ save_4D_sparse-sampled_CHNH_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled CHNH 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' 0.1125 0.0125 M pH 7.0 . 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 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_ _Experiment_label '2D 1H-15N HSQC' '3D sparse-sampled HNCO' '3D sparse-sampled HNCA' '3D sparse-sampled HNCOCA' '3D sparse-sampled HNCACB' '3D sparse-sampled HNCOCACB' '3D sparse-sampled HACANH' '3D sparse-sampled HACACONH' '4D sparse-sampled HCccoNH TOCSY' '3D 1H-15N NOESY' '4D sparse-sampled HCCH TOCSY' '4D sparse-sampled CHCH NOESY' '4D sparse-sampled CHNH NOESY' 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 'Human FAAP20 UBZ' _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 HIS HA H 4.650 0.020 1 2 2 2 HIS HB2 H 3.117 0.020 1 3 2 2 HIS HB3 H 3.117 0.020 1 4 2 2 HIS HD2 H 7.053 0.020 1 5 2 2 HIS HE1 H 7.880 0.020 1 6 2 2 HIS CA C 56.178 0.400 1 7 2 2 HIS CB C 31.096 0.400 1 8 2 2 HIS CD2 C 119.559 0.400 1 9 2 2 HIS CE1 C 138.247 0.400 1 10 3 3 MET HA H 4.450 0.020 1 11 3 3 MET HB2 H 1.946 0.020 2 12 3 3 MET HB3 H 2.077 0.020 2 13 3 3 MET HG2 H 2.449 0.020 2 14 3 3 MET HG3 H 2.539 0.020 2 15 3 3 MET HE H 2.074 0.020 1 16 3 3 MET CA C 55.668 0.400 1 17 3 3 MET CB C 32.804 0.400 1 18 3 3 MET CG C 31.869 0.400 1 19 3 3 MET CE C 16.817 0.400 1 20 4 4 GLY H H 8.423 0.020 1 21 4 4 GLY HA2 H 3.947 0.020 1 22 4 4 GLY HA3 H 3.947 0.020 1 23 4 4 GLY CA C 45.269 0.400 1 24 4 4 GLY N N 110.404 0.400 1 25 5 5 ALA H H 8.191 0.020 1 26 5 5 ALA HA H 4.282 0.020 1 27 5 5 ALA HB H 1.378 0.020 1 28 5 5 ALA CA C 52.493 0.400 1 29 5 5 ALA CB C 19.310 0.400 1 30 5 5 ALA N N 124.042 0.400 1 31 6 6 ALA H H 8.243 0.020 1 32 6 6 ALA HA H 4.283 0.020 1 33 6 6 ALA HB H 1.369 0.020 1 34 6 6 ALA CA C 52.383 0.400 1 35 6 6 ALA CB C 19.313 0.400 1 36 6 6 ALA N N 122.851 0.400 1 37 7 7 ALA H H 8.167 0.020 1 38 7 7 ALA HA H 4.299 0.020 1 39 7 7 ALA HB H 1.363 0.020 1 40 7 7 ALA CA C 52.266 0.400 1 41 7 7 ALA CB C 19.285 0.400 1 42 7 7 ALA N N 123.014 0.400 1 43 8 8 LEU H H 8.137 0.020 1 44 8 8 LEU HA H 4.428 0.020 1 45 8 8 LEU HB2 H 1.703 0.020 1 46 8 8 LEU HB3 H 1.703 0.020 1 47 8 8 LEU HG H 1.740 0.020 1 48 8 8 LEU HD1 H 0.963 0.020 2 49 8 8 LEU HD2 H 0.985 0.020 2 50 8 8 LEU CA C 54.962 0.400 1 51 8 8 LEU CB C 42.812 0.400 1 52 8 8 LEU CG C 27.101 0.400 1 53 8 8 LEU CD1 C 23.713 0.400 1 54 8 8 LEU CD2 C 25.372 0.400 1 55 8 8 LEU N N 121.468 0.400 1 56 9 9 ARG H H 8.661 0.020 1 57 9 9 ARG HA H 4.551 0.020 1 58 9 9 ARG HB2 H 1.915 0.020 2 59 9 9 ARG HB3 H 2.054 0.020 2 60 9 9 ARG HG2 H 1.796 0.020 1 61 9 9 ARG HG3 H 1.796 0.020 1 62 9 9 ARG HD2 H 3.181 0.020 2 63 9 9 ARG HD3 H 3.303 0.020 2 64 9 9 ARG CA C 56.074 0.400 1 65 9 9 ARG CB C 31.407 0.400 1 66 9 9 ARG CG C 26.640 0.400 1 67 9 9 ARG CD C 43.267 0.400 1 68 9 9 ARG N N 121.900 0.400 1 69 10 10 SER H H 7.916 0.020 1 70 10 10 SER HA H 4.699 0.020 1 71 10 10 SER HB2 H 3.218 0.020 2 72 10 10 SER HB3 H 3.445 0.020 2 73 10 10 SER CA C 56.024 0.400 1 74 10 10 SER CB C 65.807 0.400 1 75 10 10 SER N N 113.434 0.400 1 76 11 11 CYS H H 8.173 0.020 1 77 11 11 CYS HA H 4.672 0.020 1 78 11 11 CYS HB2 H 2.508 0.020 2 79 11 11 CYS HB3 H 3.129 0.020 2 80 11 11 CYS CA C 56.159 0.400 1 81 11 11 CYS CB C 31.388 0.400 1 82 11 11 CYS N N 125.462 0.400 1 83 12 12 PRO HA H 4.476 0.020 1 84 12 12 PRO HB2 H 2.029 0.020 2 85 12 12 PRO HB3 H 2.380 0.020 2 86 12 12 PRO HG2 H 2.028 0.020 2 87 12 12 PRO HG3 H 2.143 0.020 2 88 12 12 PRO HD2 H 4.118 0.020 2 89 12 12 PRO HD3 H 4.239 0.020 2 90 12 12 PRO CA C 64.257 0.400 1 91 12 12 PRO CB C 32.185 0.400 1 92 12 12 PRO CG C 27.050 0.400 1 93 12 12 PRO CD C 51.264 0.400 1 94 13 13 MET H H 9.132 0.020 1 95 13 13 MET HA H 4.549 0.020 1 96 13 13 MET HB2 H 2.185 0.020 2 97 13 13 MET HB3 H 2.310 0.020 2 98 13 13 MET HG2 H 2.415 0.020 2 99 13 13 MET HG3 H 2.628 0.020 2 100 13 13 MET HE H 2.190 0.020 1 101 13 13 MET CA C 57.426 0.400 1 102 13 13 MET CB C 33.451 0.400 1 103 13 13 MET CG C 33.191 0.400 1 104 13 13 MET CE C 17.895 0.400 1 105 13 13 MET N N 120.537 0.400 1 106 14 14 CYS H H 8.331 0.020 1 107 14 14 CYS HA H 4.943 0.020 1 108 14 14 CYS HB2 H 2.650 0.020 2 109 14 14 CYS HB3 H 3.251 0.020 2 110 14 14 CYS CA C 58.945 0.400 1 111 14 14 CYS CB C 31.882 0.400 1 112 14 14 CYS N N 118.266 0.400 1 113 15 15 GLN H H 7.789 0.020 1 114 15 15 GLN HA H 4.010 0.020 1 115 15 15 GLN HB2 H 2.258 0.020 2 116 15 15 GLN HB3 H 2.376 0.020 2 117 15 15 GLN HG2 H 2.182 0.020 1 118 15 15 GLN HG3 H 2.182 0.020 1 119 15 15 GLN CA C 58.046 0.400 1 120 15 15 GLN CB C 25.591 0.400 1 121 15 15 GLN CG C 34.231 0.400 1 122 15 15 GLN N N 115.660 0.400 1 123 16 16 LYS H H 8.222 0.020 1 124 16 16 LYS HA H 3.975 0.020 1 125 16 16 LYS HB2 H 1.146 0.020 2 126 16 16 LYS HB3 H 1.797 0.020 2 127 16 16 LYS HG2 H 0.921 0.020 2 128 16 16 LYS HG3 H 1.118 0.020 2 129 16 16 LYS HD2 H 1.200 0.020 2 130 16 16 LYS HD3 H 1.412 0.020 2 131 16 16 LYS HE2 H 2.853 0.020 1 132 16 16 LYS HE3 H 2.853 0.020 1 133 16 16 LYS CA C 57.336 0.400 1 134 16 16 LYS CB C 33.252 0.400 1 135 16 16 LYS CG C 24.692 0.400 1 136 16 16 LYS CD C 29.084 0.400 1 137 16 16 LYS CE C 41.790 0.400 1 138 16 16 LYS N N 122.955 0.400 1 139 17 17 GLU H H 8.367 0.020 1 140 17 17 GLU HA H 4.075 0.020 1 141 17 17 GLU HB2 H 1.856 0.020 1 142 17 17 GLU HB3 H 1.856 0.020 1 143 17 17 GLU HG2 H 2.034 0.020 2 144 17 17 GLU HG3 H 2.267 0.020 2 145 17 17 GLU CA C 55.676 0.400 1 146 17 17 GLU CB C 30.687 0.400 1 147 17 17 GLU CG C 36.658 0.400 1 148 17 17 GLU N N 123.884 0.400 1 149 18 18 PHE H H 8.177 0.020 1 150 18 18 PHE HA H 4.714 0.020 1 151 18 18 PHE HB2 H 2.710 0.020 2 152 18 18 PHE HB3 H 2.912 0.020 2 153 18 18 PHE HD1 H 6.896 0.020 1 154 18 18 PHE HD2 H 6.896 0.020 1 155 18 18 PHE HE1 H 6.800 0.020 1 156 18 18 PHE HE2 H 6.800 0.020 1 157 18 18 PHE HZ H 6.929 0.020 1 158 18 18 PHE CA C 55.622 0.400 1 159 18 18 PHE CB C 38.844 0.400 1 160 18 18 PHE CD1 C 131.094 0.400 1 161 18 18 PHE CD2 C 131.094 0.400 1 162 18 18 PHE CE1 C 130.443 0.400 1 163 18 18 PHE CE2 C 130.443 0.400 1 164 18 18 PHE CZ C 128.174 0.400 1 165 18 18 PHE N N 123.877 0.400 1 166 19 19 ALA H H 8.433 0.020 1 167 19 19 ALA HA H 4.554 0.020 1 168 19 19 ALA HB H 1.509 0.020 1 169 19 19 ALA CA C 50.993 0.400 1 170 19 19 ALA CB C 17.558 0.400 1 171 19 19 ALA N N 128.636 0.400 1 172 20 20 PRO HA H 4.355 0.020 1 173 20 20 PRO HB2 H 1.949 0.020 2 174 20 20 PRO HB3 H 2.386 0.020 2 175 20 20 PRO HG2 H 2.063 0.020 2 176 20 20 PRO HG3 H 2.105 0.020 2 177 20 20 PRO HD2 H 3.823 0.020 2 178 20 20 PRO HD3 H 3.885 0.020 2 179 20 20 PRO CA C 64.969 0.400 1 180 20 20 PRO CB C 31.916 0.400 1 181 20 20 PRO CG C 27.579 0.400 1 182 20 20 PRO CD C 50.514 0.400 1 183 21 21 ARG H H 7.660 0.020 1 184 21 21 ARG HA H 4.207 0.020 1 185 21 21 ARG HB2 H 1.880 0.020 1 186 21 21 ARG HB3 H 1.880 0.020 1 187 21 21 ARG HG2 H 1.496 0.020 2 188 21 21 ARG HG3 H 1.552 0.020 2 189 21 21 ARG HD2 H 3.182 0.020 1 190 21 21 ARG HD3 H 3.182 0.020 1 191 21 21 ARG CA C 56.305 0.400 1 192 21 21 ARG CB C 29.246 0.400 1 193 21 21 ARG CG C 27.080 0.400 1 194 21 21 ARG CD C 43.115 0.400 1 195 21 21 ARG N N 111.683 0.400 1 196 22 22 LEU H H 7.556 0.020 1 197 22 22 LEU HA H 4.393 0.020 1 198 22 22 LEU HB2 H 1.552 0.020 2 199 22 22 LEU HB3 H 1.748 0.020 2 200 22 22 LEU HG H 1.866 0.020 1 201 22 22 LEU HD1 H 0.853 0.020 2 202 22 22 LEU HD2 H 1.024 0.020 2 203 22 22 LEU CA C 55.717 0.400 1 204 22 22 LEU CB C 41.483 0.400 1 205 22 22 LEU CG C 27.659 0.400 1 206 22 22 LEU CD1 C 23.153 0.400 1 207 22 22 LEU CD2 C 25.686 0.400 1 208 22 22 LEU N N 121.417 0.400 1 209 23 23 THR H H 9.120 0.020 1 210 23 23 THR HA H 4.455 0.020 1 211 23 23 THR HB H 4.652 0.020 1 212 23 23 THR HG2 H 1.382 0.020 1 213 23 23 THR CA C 60.644 0.400 1 214 23 23 THR CB C 71.479 0.400 1 215 23 23 THR CG2 C 21.635 0.400 1 216 23 23 THR N N 114.867 0.400 1 217 24 24 GLN H H 8.869 0.020 1 218 24 24 GLN HA H 3.726 0.020 1 219 24 24 GLN HB2 H 1.961 0.020 2 220 24 24 GLN HB3 H 2.180 0.020 2 221 24 24 GLN HG2 H 2.409 0.020 1 222 24 24 GLN HG3 H 2.409 0.020 1 223 24 24 GLN CA C 58.336 0.400 1 224 24 24 GLN CB C 28.002 0.400 1 225 24 24 GLN CG C 33.174 0.400 1 226 24 24 GLN N N 120.923 0.400 1 227 25 25 LEU H H 7.761 0.020 1 228 25 25 LEU HA H 4.189 0.020 1 229 25 25 LEU HB2 H 1.592 0.020 1 230 25 25 LEU HB3 H 1.592 0.020 1 231 25 25 LEU HG H 1.640 0.020 1 232 25 25 LEU HD1 H 0.895 0.020 2 233 25 25 LEU HD2 H 0.900 0.020 2 234 25 25 LEU CA C 57.972 0.400 1 235 25 25 LEU CB C 41.647 0.400 1 236 25 25 LEU CG C 27.125 0.400 1 237 25 25 LEU CD1 C 24.298 0.400 1 238 25 25 LEU CD2 C 24.318 0.400 1 239 25 25 LEU N N 118.215 0.400 1 240 26 26 ASP H H 7.539 0.020 1 241 26 26 ASP HA H 4.347 0.020 1 242 26 26 ASP HB2 H 2.613 0.020 2 243 26 26 ASP HB3 H 2.980 0.020 2 244 26 26 ASP CA C 57.532 0.400 1 245 26 26 ASP CB C 41.641 0.400 1 246 26 26 ASP N N 120.786 0.400 1 247 27 27 VAL H H 7.805 0.020 1 248 27 27 VAL HA H 2.900 0.020 1 249 27 27 VAL HB H 1.900 0.020 1 250 27 27 VAL HG1 H 0.240 0.020 2 251 27 27 VAL HG2 H 0.449 0.020 2 252 27 27 VAL CA C 66.764 0.400 1 253 27 27 VAL CB C 31.342 0.400 1 254 27 27 VAL CG1 C 21.822 0.400 1 255 27 27 VAL CG2 C 20.585 0.400 1 256 27 27 VAL N N 123.699 0.400 1 257 28 28 ASP H H 8.895 0.020 1 258 28 28 ASP HA H 4.357 0.020 1 259 28 28 ASP HB2 H 2.621 0.020 2 260 28 28 ASP HB3 H 2.785 0.020 2 261 28 28 ASP CA C 57.678 0.400 1 262 28 28 ASP CB C 39.900 0.400 1 263 28 28 ASP N N 120.628 0.400 1 264 29 29 SER H H 8.284 0.020 1 265 29 29 SER HA H 4.287 0.020 1 266 29 29 SER HB2 H 4.003 0.020 2 267 29 29 SER HB3 H 4.066 0.020 2 268 29 29 SER CA C 61.454 0.400 1 269 29 29 SER CB C 62.751 0.400 1 270 29 29 SER N N 115.786 0.400 1 271 30 30 HIS H H 7.831 0.020 1 272 30 30 HIS HA H 4.252 0.020 1 273 30 30 HIS HB2 H 3.383 0.020 2 274 30 30 HIS HB3 H 3.637 0.020 2 275 30 30 HIS HD2 H 7.248 0.020 1 276 30 30 HIS HE1 H 7.943 0.020 1 277 30 30 HIS CA C 60.442 0.400 1 278 30 30 HIS CB C 27.757 0.400 1 279 30 30 HIS CD2 C 127.932 0.400 1 280 30 30 HIS CE1 C 139.448 0.400 1 281 30 30 HIS N N 121.227 0.400 1 282 31 31 LEU H H 8.845 0.020 1 283 31 31 LEU HA H 3.996 0.020 1 284 31 31 LEU HB2 H 1.621 0.020 2 285 31 31 LEU HB3 H 1.997 0.020 2 286 31 31 LEU HG H 2.127 0.020 1 287 31 31 LEU HD1 H 1.038 0.020 2 288 31 31 LEU HD2 H 1.273 0.020 2 289 31 31 LEU CA C 58.555 0.400 1 290 31 31 LEU CB C 41.548 0.400 1 291 31 31 LEU CG C 27.462 0.400 1 292 31 31 LEU CD1 C 26.082 0.400 1 293 31 31 LEU CD2 C 24.325 0.400 1 294 31 31 LEU N N 119.378 0.400 1 295 32 32 ALA H H 7.889 0.020 1 296 32 32 ALA HA H 4.104 0.020 1 297 32 32 ALA HB H 1.505 0.020 1 298 32 32 ALA CA C 54.722 0.400 1 299 32 32 ALA CB C 18.258 0.400 1 300 32 32 ALA N N 118.429 0.400 1 301 33 33 GLN H H 7.391 0.020 1 302 33 33 GLN HA H 4.204 0.020 1 303 33 33 GLN HB2 H 2.102 0.020 1 304 33 33 GLN HB3 H 2.102 0.020 1 305 33 33 GLN HG2 H 2.337 0.020 2 306 33 33 GLN HG3 H 2.452 0.020 2 307 33 33 GLN CA C 57.351 0.400 1 308 33 33 GLN CB C 29.017 0.400 1 309 33 33 GLN CG C 33.753 0.400 1 310 33 33 GLN N N 117.277 0.400 1 311 34 34 CYS H H 8.167 0.020 1 312 34 34 CYS HA H 3.901 0.020 1 313 34 34 CYS HB2 H 2.431 0.020 2 314 34 34 CYS HB3 H 2.826 0.020 2 315 34 34 CYS CA C 64.265 0.400 1 316 34 34 CYS CB C 28.501 0.400 1 317 34 34 CYS N N 122.933 0.400 1 318 35 35 LEU H H 8.225 0.020 1 319 35 35 LEU HA H 4.207 0.020 1 320 35 35 LEU HB2 H 1.694 0.020 1 321 35 35 LEU HB3 H 1.694 0.020 1 322 35 35 LEU HG H 1.661 0.020 1 323 35 35 LEU HD1 H 0.920 0.020 2 324 35 35 LEU HD2 H 0.923 0.020 2 325 35 35 LEU CA C 56.760 0.400 1 326 35 35 LEU CB C 42.071 0.400 1 327 35 35 LEU CG C 27.152 0.400 1 328 35 35 LEU CD1 C 24.457 0.400 1 329 35 35 LEU CD2 C 24.424 0.400 1 330 35 35 LEU N N 120.457 0.400 1 331 36 36 ALA H H 7.641 0.020 1 332 36 36 ALA HA H 4.200 0.020 1 333 36 36 ALA HB H 1.467 0.020 1 334 36 36 ALA CA C 53.767 0.400 1 335 36 36 ALA CB C 18.605 0.400 1 336 36 36 ALA N N 122.336 0.400 1 337 37 37 GLU H H 8.057 0.020 1 338 37 37 GLU HA H 4.272 0.020 1 339 37 37 GLU HB2 H 2.033 0.020 2 340 37 37 GLU HB3 H 2.139 0.020 2 341 37 37 GLU HG2 H 2.288 0.020 2 342 37 37 GLU HG3 H 2.412 0.020 2 343 37 37 GLU CA C 56.975 0.400 1 344 37 37 GLU CB C 30.326 0.400 1 345 37 37 GLU CG C 36.396 0.400 1 346 37 37 GLU N N 117.925 0.400 1 347 38 38 SER H H 8.077 0.020 1 348 38 38 SER HA H 4.538 0.020 1 349 38 38 SER HB2 H 3.974 0.020 1 350 38 38 SER HB3 H 3.974 0.020 1 351 38 38 SER CA C 58.600 0.400 1 352 38 38 SER CB C 63.892 0.400 1 353 38 38 SER N N 115.753 0.400 1 354 39 39 THR H H 8.136 0.020 1 355 39 39 THR HA H 4.428 0.020 1 356 39 39 THR HB H 4.320 0.020 1 357 39 39 THR HG2 H 1.232 0.020 1 358 39 39 THR CA C 61.816 0.400 1 359 39 39 THR CB C 69.710 0.400 1 360 39 39 THR CG2 C 21.469 0.400 1 361 39 39 THR N N 115.550 0.400 1 362 40 40 GLU H H 8.265 0.020 1 363 40 40 GLU HA H 4.317 0.020 1 364 40 40 GLU HB2 H 1.929 0.020 2 365 40 40 GLU HB3 H 2.061 0.020 2 366 40 40 GLU HG2 H 2.272 0.020 1 367 40 40 GLU HG3 H 2.272 0.020 1 368 40 40 GLU CA C 56.435 0.400 1 369 40 40 GLU CB C 30.509 0.400 1 370 40 40 GLU CG C 36.129 0.400 1 371 40 40 GLU N N 122.776 0.400 1 372 41 41 ASP H H 8.390 0.020 1 373 41 41 ASP HA H 4.587 0.020 1 374 41 41 ASP HB2 H 2.551 0.020 2 375 41 41 ASP HB3 H 2.664 0.020 2 376 41 41 ASP CA C 54.232 0.400 1 377 41 41 ASP CB C 41.015 0.400 1 378 41 41 ASP N N 121.819 0.400 1 379 42 42 VAL H H 7.996 0.020 1 380 42 42 VAL HA H 3.991 0.020 1 381 42 42 VAL HB H 1.876 0.020 1 382 42 42 VAL HG1 H 0.651 0.020 2 383 42 42 VAL HG2 H 0.795 0.020 2 384 42 42 VAL CA C 62.013 0.400 1 385 42 42 VAL CB C 32.773 0.400 1 386 42 42 VAL CG1 C 20.914 0.400 1 387 42 42 VAL CG2 C 20.159 0.400 1 388 42 42 VAL N N 120.623 0.400 1 389 43 43 THR H H 7.915 0.020 1 390 43 43 THR HA H 4.307 0.020 1 391 43 43 THR HB H 4.164 0.020 1 392 43 43 THR HG2 H 1.121 0.020 1 393 43 43 THR CA C 61.280 0.400 1 394 43 43 THR CB C 69.858 0.400 1 395 43 43 THR CG2 C 21.293 0.400 1 396 43 43 THR N N 117.870 0.400 1 397 44 44 TRP H H 7.620 0.020 1 398 44 44 TRP HA H 4.543 0.020 1 399 44 44 TRP HB2 H 3.171 0.020 2 400 44 44 TRP HB3 H 3.327 0.020 2 401 44 44 TRP HD1 H 7.202 0.020 1 402 44 44 TRP HE1 H 10.080 0.020 1 403 44 44 TRP HE3 H 7.670 0.020 1 404 44 44 TRP HZ2 H 7.489 0.020 1 405 44 44 TRP HZ3 H 7.153 0.020 1 406 44 44 TRP HH2 H 7.215 0.020 1 407 44 44 TRP CA C 58.413 0.400 1 408 44 44 TRP CB C 30.215 0.400 1 409 44 44 TRP CD1 C 126.822 0.400 1 410 44 44 TRP CE3 C 121.226 0.400 1 411 44 44 TRP CZ2 C 114.771 0.400 1 412 44 44 TRP CZ3 C 121.767 0.400 1 413 44 44 TRP CH2 C 124.389 0.400 1 414 44 44 TRP N N 128.689 0.400 1 415 44 44 TRP NE1 N 129.000 0.400 1 stop_ save_