data_30075 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the TRIM21 B-box2 (B2) ; _BMRB_accession_number 30075 _BMRB_flat_file_name bmr30075.str _Entry_type original _Submission_date 2016-05-04 _Accession_date 2016-05-04 _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 Wallenhammar Amelie . . 2 Anandapadamanaban Madhanagopal . . 3 Sunnerhagen Maria . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 240 "13C chemical shifts" 175 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-04 original BMRB . stop_ _Original_release_date 2016-05-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of the TRIM21 B-box2 and identification of residues involved in its interaction with the RING domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28753623 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wallenhammar Amelie . . 2 Anandapadamanaban Madhanagopal . . 3 Lemak Alexander . . 4 Mirabello Claudio . . 5 Lundstrom Patrik . . 6 Wallner Bjorn . . 7 Sunnerhagen Maria . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 12 _Journal_issue 7 _Journal_ISSN 1932-6203 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0181551 _Page_last e0181551 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E3 ubiquitin-protein ligase TRIM21 (E.C.6.3.2.-)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'E3 ubiquitin-protein ligase TRIM21' _Molecular_mass 5143.907 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; GTQGERCAVHGERLHLFCEK DGKALCWVCAQSRKHRDHAM VPLEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 86 GLY 2 87 THR 3 88 GLN 4 89 GLY 5 90 GLU 6 91 ARG 7 92 CYS 8 93 ALA 9 94 VAL 10 95 HIS 11 96 GLY 12 97 GLU 13 98 ARG 14 99 LEU 15 100 HIS 16 101 LEU 17 102 PHE 18 103 CYS 19 104 GLU 20 105 LYS 21 106 ASP 22 107 GLY 23 108 LYS 24 109 ALA 25 110 LEU 26 111 CYS 27 112 TRP 28 113 VAL 29 114 CYS 30 115 ALA 31 116 GLN 32 117 SER 33 118 ARG 34 119 LYS 35 120 HIS 36 121 ARG 37 122 ASP 38 123 HIS 39 124 ALA 40 125 MET 41 126 VAL 42 127 PRO 43 128 LEU 44 129 GLU 45 130 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type 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_ 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 human 9606 Eukaryota Metazoa Homo sapiens 'TRIM21, RNF81, RO52, SSA1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . Plasmid pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 450 uM [U-13C; U-15N] TRIM21 Bbox2, 50 mM TRIS, 150 mM sodium chloride, 10 mM beta-mercaptoethanol, 10 uM ZINC ION, 10 % glycerol, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 450 uM '[U-13C; U-15N]' TRIS 50 mM 'natural abundance' $entity_ZN 10 uM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' glycerol 10 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 450 uM [U-13C; U-15N] TRIM21 Bbox2, 50 mM deuterated TRIS, 150 mM sodium chloride, 10 mM beta-mercaptoethanol, 10 uM ZINC ION, 10 % glycerol, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 450 uM '[U-13C; U-15N]' TRIS 50 mM deuterated $entity_ZN 10 uM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' glycerol 10 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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 SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details Backbone save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details Sidechain 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY 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' 200 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . 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 'All chemical shifts from 15-N and 13-C correlated experiments' 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_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(CO)NH' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $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 86 1 GLY H H 8.421 0.04 1 2 86 1 GLY HA2 H 4.022 0.04 2 3 86 1 GLY HA3 H 4.022 0.04 2 4 86 1 GLY C C 174.435 0.40 1 5 86 1 GLY CA C 45.352 0.40 1 6 86 1 GLY N N 109.994 0.40 1 7 87 2 THR H H 8.152 0.04 1 8 87 2 THR HA H 4.367 0.04 1 9 87 2 THR HB H 4.271 0.04 1 10 87 2 THR HG2 H 1.194 0.04 1 11 87 2 THR C C 174.957 0.40 1 12 87 2 THR CA C 61.888 0.40 1 13 87 2 THR CB C 69.839 0.40 1 14 87 2 THR CG2 C 21.648 0.40 1 15 87 2 THR N N 113.323 0.40 1 16 88 3 GLN H H 8.563 0.04 1 17 88 3 GLN HA H 4.342 0.04 1 18 88 3 GLN HB2 H 2.016 0.04 2 19 88 3 GLN HB3 H 2.153 0.04 2 20 88 3 GLN HG2 H 2.386 0.04 2 21 88 3 GLN HG3 H 2.386 0.04 2 22 88 3 GLN C C 176.427 0.40 1 23 88 3 GLN CA C 56.325 0.40 1 24 88 3 GLN CB C 29.215 0.40 1 25 88 3 GLN CG C 33.886 0.40 1 26 88 3 GLN N N 122.337 0.40 1 27 89 4 GLY H H 8.398 0.04 1 28 89 4 GLY HA2 H 3.909 0.04 2 29 89 4 GLY HA3 H 4.018 0.04 2 30 89 4 GLY C C 173.841 0.40 1 31 89 4 GLY CA C 45.076 0.40 1 32 89 4 GLY N N 109.658 0.40 1 33 90 5 GLU H H 8.302 0.04 1 34 90 5 GLU HA H 4.318 0.04 1 35 90 5 GLU HB2 H 1.990 0.04 2 36 90 5 GLU HB3 H 2.034 0.04 2 37 90 5 GLU HG2 H 2.248 0.04 2 38 90 5 GLU HG3 H 2.317 0.04 2 39 90 5 GLU C C 176.238 0.40 1 40 90 5 GLU CA C 56.718 0.40 1 41 90 5 GLU CB C 30.970 0.40 1 42 90 5 GLU CG C 36.444 0.40 1 43 90 5 GLU N N 120.120 0.40 1 44 91 6 ARG H H 8.462 0.04 1 45 91 6 ARG HA H 4.576 0.04 1 46 91 6 ARG HB2 H 1.390 0.04 2 47 91 6 ARG HB3 H 1.569 0.04 2 48 91 6 ARG HG2 H 1.563 0.04 2 49 91 6 ARG HG3 H 1.563 0.04 2 50 91 6 ARG HD2 H 3.036 0.04 2 51 91 6 ARG HD3 H 3.072 0.04 2 52 91 6 ARG C C 175.150 0.40 1 53 91 6 ARG CA C 54.231 0.40 1 54 91 6 ARG CB C 32.864 0.40 1 55 91 6 ARG CG C 27.721 0.40 1 56 91 6 ARG CD C 42.871 0.40 1 57 91 6 ARG N N 120.260 0.40 1 58 92 7 CYS H H 9.014 0.04 1 59 92 7 CYS HA H 4.202 0.04 1 60 92 7 CYS HB2 H 3.029 0.04 2 61 92 7 CYS HB3 H 3.060 0.04 2 62 92 7 CYS C C 177.325 0.40 1 63 92 7 CYS CA C 59.498 0.40 1 64 92 7 CYS CB C 29.721 0.40 1 65 92 7 CYS N N 123.453 0.40 1 66 93 8 ALA H H 9.441 0.04 1 67 93 8 ALA HA H 4.121 0.04 1 68 93 8 ALA HB H 1.482 0.04 1 69 93 8 ALA C C 177.984 0.40 1 70 93 8 ALA CA C 54.681 0.40 1 71 93 8 ALA CB C 18.906 0.40 1 72 93 8 ALA N N 135.100 0.40 1 73 94 9 VAL H H 8.168 0.04 1 74 94 9 VAL HA H 3.745 0.04 1 75 94 9 VAL HB H 1.128 0.04 1 76 94 9 VAL HG1 H 0.720 0.04 2 77 94 9 VAL HG2 H 0.307 0.04 2 78 94 9 VAL C C 177.912 0.40 1 79 94 9 VAL CA C 64.441 0.40 1 80 94 9 VAL CB C 33.206 0.40 1 81 94 9 VAL CG1 C 20.972 0.40 2 82 94 9 VAL CG2 C 20.188 0.40 2 83 94 9 VAL N N 118.031 0.40 1 84 95 10 HIS H H 8.652 0.04 1 85 95 10 HIS HA H 4.719 0.04 1 86 95 10 HIS HB2 H 3.278 0.04 2 87 95 10 HIS HB3 H 3.414 0.04 2 88 95 10 HIS HE1 H 8.025 0.04 1 89 95 10 HIS C C 176.767 0.40 1 90 95 10 HIS CA C 58.068 0.40 1 91 95 10 HIS CB C 33.081 0.40 1 92 95 10 HIS CE1 C 135.517 0.40 1 93 95 10 HIS N N 116.916 0.40 1 94 96 11 GLY H H 8.389 0.04 1 95 96 11 GLY HA2 H 3.846 0.04 2 96 96 11 GLY HA3 H 4.211 0.04 2 97 96 11 GLY C C 173.304 0.40 1 98 96 11 GLY CA C 46.032 0.40 1 99 96 11 GLY N N 107.364 0.40 1 100 97 12 GLU H H 6.117 0.04 1 101 97 12 GLU HA H 4.683 0.04 1 102 97 12 GLU HB2 H 2.355 0.04 2 103 97 12 GLU HB3 H 2.589 0.04 2 104 97 12 GLU HG2 H 2.172 0.04 2 105 97 12 GLU HG3 H 2.198 0.04 2 106 97 12 GLU C C 175.594 0.40 1 107 97 12 GLU CA C 54.279 0.40 1 108 97 12 GLU CB C 31.857 0.40 1 109 97 12 GLU CG C 35.406 0.40 1 110 97 12 GLU N N 116.776 0.40 1 111 98 13 ARG H H 9.294 0.04 1 112 98 13 ARG HA H 4.165 0.04 1 113 98 13 ARG HB2 H 1.740 0.04 2 114 98 13 ARG HB3 H 1.774 0.04 2 115 98 13 ARG HG2 H 1.705 0.04 2 116 98 13 ARG HG3 H 1.705 0.04 2 117 98 13 ARG HD2 H 3.193 0.04 2 118 98 13 ARG HD3 H 3.193 0.04 2 119 98 13 ARG C C 176.181 0.40 1 120 98 13 ARG CA C 57.287 0.40 1 121 98 13 ARG CB C 30.670 0.40 1 122 98 13 ARG CG C 27.741 0.40 1 123 98 13 ARG CD C 43.222 0.40 1 124 98 13 ARG N N 121.435 0.40 1 125 99 14 LEU H H 8.323 0.04 1 126 99 14 LEU HA H 4.139 0.04 1 127 99 14 LEU HB2 H 1.068 0.04 2 128 99 14 LEU HB3 H 1.725 0.04 2 129 99 14 LEU HG H 1.411 0.04 1 130 99 14 LEU HD1 H 0.752 0.04 2 131 99 14 LEU HD2 H 0.682 0.04 2 132 99 14 LEU C C 176.316 0.40 1 133 99 14 LEU CA C 54.903 0.40 1 134 99 14 LEU CB C 41.630 0.40 1 135 99 14 LEU CG C 26.491 0.40 1 136 99 14 LEU CD1 C 25.621 0.40 2 137 99 14 LEU CD2 C 22.965 0.40 2 138 99 14 LEU N N 123.080 0.40 1 139 100 15 HIS H H 8.320 0.04 1 140 100 15 HIS HA H 5.748 0.04 1 141 100 15 HIS HB2 H 2.792 0.04 2 142 100 15 HIS HB3 H 3.448 0.04 2 143 100 15 HIS HE1 H 8.059 0.04 1 144 100 15 HIS C C 174.055 0.40 1 145 100 15 HIS CA C 56.686 0.40 1 146 100 15 HIS CB C 34.261 0.40 1 147 100 15 HIS CE1 C 139.133 0.40 1 148 100 15 HIS N N 120.448 0.40 1 149 101 16 LEU H H 8.178 0.04 1 150 101 16 LEU HA H 5.009 0.04 1 151 101 16 LEU HB2 H 1.121 0.04 2 152 101 16 LEU HB3 H 1.264 0.04 2 153 101 16 LEU HD1 H 0.590 0.04 2 154 101 16 LEU HD2 H 0.592 0.04 2 155 101 16 LEU C C 174.227 0.40 1 156 101 16 LEU CA C 53.271 0.40 1 157 101 16 LEU CB C 47.841 0.40 1 158 101 16 LEU CD1 C 23.030 0.40 2 159 101 16 LEU CD2 C 26.437 0.40 2 160 101 16 LEU N N 122.877 0.40 1 161 102 17 PHE H H 9.607 0.04 1 162 102 17 PHE HA H 4.815 0.04 1 163 102 17 PHE HB2 H 2.646 0.04 2 164 102 17 PHE HB3 H 2.912 0.04 2 165 102 17 PHE HD1 H 6.810 0.04 3 166 102 17 PHE HD2 H 6.810 0.04 3 167 102 17 PHE HE1 H 7.197 0.04 3 168 102 17 PHE HE2 H 7.197 0.04 3 169 102 17 PHE HZ H 7.122 0.04 3 170 102 17 PHE C C 173.776 0.40 1 171 102 17 PHE CA C 57.004 0.40 1 172 102 17 PHE CB C 42.243 0.40 1 173 102 17 PHE CD1 C 128.597 0.40 3 174 102 17 PHE CE1 C 128.514 0.40 3 175 102 17 PHE CZ C 126.650 0.40 1 176 102 17 PHE N N 122.553 0.40 1 177 103 18 CYS H H 8.337 0.04 1 178 103 18 CYS HA H 4.669 0.04 1 179 103 18 CYS HB2 H 2.530 0.04 2 180 103 18 CYS HB3 H 2.902 0.04 2 181 103 18 CYS C C 175.637 0.40 1 182 103 18 CYS CA C 58.621 0.40 1 183 103 18 CYS CB C 28.703 0.40 1 184 103 18 CYS N N 128.073 0.40 1 185 104 19 GLU H H 9.120 0.04 1 186 104 19 GLU HA H 4.035 0.04 1 187 104 19 GLU HB2 H 2.069 0.04 2 188 104 19 GLU HB3 H 2.069 0.04 2 189 104 19 GLU HG2 H 2.244 0.04 2 190 104 19 GLU HG3 H 2.373 0.04 2 191 104 19 GLU C C 178.298 0.40 1 192 104 19 GLU CA C 59.043 0.40 1 193 104 19 GLU CB C 30.507 0.40 1 194 104 19 GLU CG C 37.462 0.40 1 195 104 19 GLU N N 129.386 0.40 1 196 105 20 LYS H H 7.932 0.04 1 197 105 20 LYS HA H 3.779 0.04 1 198 105 20 LYS HB2 H 1.274 0.04 2 199 105 20 LYS HB3 H 1.569 0.04 2 200 105 20 LYS HG2 H 0.942 0.04 2 201 105 20 LYS HG3 H 1.072 0.04 2 202 105 20 LYS HD2 H 1.554 0.04 2 203 105 20 LYS HD3 H 1.554 0.04 2 204 105 20 LYS HE2 H 2.914 0.04 2 205 105 20 LYS HE3 H 2.914 0.04 2 206 105 20 LYS C C 177.640 0.40 1 207 105 20 LYS CA C 58.388 0.40 1 208 105 20 LYS CB C 32.715 0.40 1 209 105 20 LYS CG C 24.786 0.40 1 210 105 20 LYS CD C 28.832 0.40 1 211 105 20 LYS CE C 41.968 0.40 1 212 105 20 LYS N N 120.403 0.40 1 213 106 21 ASP H H 8.111 0.04 1 214 106 21 ASP HA H 4.741 0.04 1 215 106 21 ASP HB2 H 2.630 0.04 2 216 106 21 ASP HB3 H 2.833 0.04 2 217 106 21 ASP C C 175.966 0.40 1 218 106 21 ASP CA C 55.029 0.40 1 219 106 21 ASP CB C 42.826 0.40 1 220 106 21 ASP N N 115.224 0.40 1 221 107 22 GLY H H 8.138 0.04 1 222 107 22 GLY HA2 H 3.687 0.04 2 223 107 22 GLY HA3 H 3.827 0.04 2 224 107 22 GLY C C 174.077 0.40 1 225 107 22 GLY CA C 47.337 0.40 1 226 107 22 GLY N N 111.884 0.40 1 227 108 23 LYS H H 6.639 0.04 1 228 108 23 LYS HA H 4.555 0.04 1 229 108 23 LYS HB2 H 1.413 0.04 2 230 108 23 LYS HB3 H 1.602 0.04 2 231 108 23 LYS HG2 H 1.311 0.04 2 232 108 23 LYS HG3 H 1.371 0.04 2 233 108 23 LYS HD2 H 1.681 0.04 2 234 108 23 LYS HD3 H 1.681 0.04 2 235 108 23 LYS HE2 H 3.037 0.04 2 236 108 23 LYS HE3 H 3.037 0.04 2 237 108 23 LYS C C 173.962 0.40 1 238 108 23 LYS CA C 53.824 0.40 1 239 108 23 LYS CB C 36.311 0.40 1 240 108 23 LYS CG C 23.959 0.40 1 241 108 23 LYS CD C 28.754 0.40 1 242 108 23 LYS CE C 42.248 0.40 1 243 108 23 LYS N N 116.112 0.40 1 244 109 24 ALA H H 8.595 0.04 1 245 109 24 ALA HA H 5.056 0.04 1 246 109 24 ALA HB H 1.514 0.04 1 247 109 24 ALA C C 176.023 0.40 1 248 109 24 ALA CA C 51.369 0.40 1 249 109 24 ALA CB C 20.734 0.40 1 250 109 24 ALA N N 125.688 0.40 1 251 110 25 LEU H H 9.228 0.04 1 252 110 25 LEU HA H 4.843 0.04 1 253 110 25 LEU HB2 H 1.435 0.04 2 254 110 25 LEU HB3 H 1.473 0.04 2 255 110 25 LEU HG H 1.386 0.04 1 256 110 25 LEU HD1 H 0.240 0.04 2 257 110 25 LEU HD2 H 0.289 0.04 2 258 110 25 LEU C C 176.767 0.40 1 259 110 25 LEU CA C 54.067 0.40 1 260 110 25 LEU CB C 46.090 0.40 1 261 110 25 LEU CG C 25.804 0.40 1 262 110 25 LEU CD1 C 26.535 0.40 2 263 110 25 LEU CD2 C 21.963 0.40 2 264 110 25 LEU N N 120.376 0.40 1 265 111 26 CYS H H 7.671 0.04 1 266 111 26 CYS HA H 5.097 0.04 1 267 111 26 CYS HB2 H 2.888 0.04 2 268 111 26 CYS HB3 H 3.183 0.04 2 269 111 26 CYS C C 176.538 0.40 1 270 111 26 CYS CA C 56.767 0.40 1 271 111 26 CYS CB C 34.254 0.40 1 272 111 26 CYS N N 118.719 0.40 1 273 112 27 TRP H H 9.418 0.04 1 274 112 27 TRP HA H 4.285 0.04 1 275 112 27 TRP HB2 H 3.148 0.04 2 276 112 27 TRP HB3 H 3.475 0.04 2 277 112 27 TRP HD1 H 7.546 0.04 1 278 112 27 TRP HE1 H 10.207 0.04 1 279 112 27 TRP HE3 H 7.272 0.04 1 280 112 27 TRP HZ2 H 7.337 0.04 1 281 112 27 TRP HZ3 H 7.001 0.04 1 282 112 27 TRP HH2 H 7.119 0.04 1 283 112 27 TRP C C 177.096 0.40 1 284 112 27 TRP CA C 60.376 0.40 1 285 112 27 TRP CB C 27.906 0.40 1 286 112 27 TRP CD1 C 135.599 0.40 1 287 112 27 TRP CE3 C 117.689 0.40 1 288 112 27 TRP CZ2 C 111.794 0.40 1 289 112 27 TRP CZ3 C 119.202 0.40 1 290 112 27 TRP CH2 C 121.899 0.40 1 291 112 27 TRP N N 119.546 0.40 1 292 112 27 TRP NE1 N 129.604 0.40 1 293 113 28 VAL H H 7.966 0.04 1 294 113 28 VAL HA H 3.019 0.04 1 295 113 28 VAL HB H 0.464 0.04 1 296 113 28 VAL HG1 H 0.091 0.04 2 297 113 28 VAL HG2 H -0.407 0.04 2 298 113 28 VAL C C 180.416 0.40 1 299 113 28 VAL CA C 65.693 0.40 1 300 113 28 VAL CB C 30.949 0.40 1 301 113 28 VAL CG1 C 20.756 0.40 2 302 113 28 VAL CG2 C 19.535 0.40 2 303 113 28 VAL N N 125.174 0.40 1 304 114 29 CYS H H 8.094 0.04 1 305 114 29 CYS HA H 3.968 0.04 1 306 114 29 CYS HB2 H 2.859 0.04 2 307 114 29 CYS HB3 H 3.616 0.04 2 308 114 29 CYS C C 179.400 0.40 1 309 114 29 CYS CA C 64.636 0.40 1 310 114 29 CYS CB C 31.791 0.40 1 311 114 29 CYS N N 124.250 0.40 1 312 115 30 ALA H H 8.080 0.04 1 313 115 30 ALA HA H 3.798 0.04 1 314 115 30 ALA HB H 1.363 0.04 1 315 115 30 ALA C C 177.053 0.40 1 316 115 30 ALA CA C 54.604 0.40 1 317 115 30 ALA CB C 19.007 0.40 1 318 115 30 ALA N N 118.964 0.40 1 319 116 31 GLN H H 7.180 0.04 1 320 116 31 GLN HA H 4.298 0.04 1 321 116 31 GLN HB2 H 2.015 0.04 2 322 116 31 GLN HB3 H 2.221 0.04 2 323 116 31 GLN HG2 H 2.417 0.04 2 324 116 31 GLN HG3 H 2.541 0.04 2 325 116 31 GLN C C 176.395 0.40 1 326 116 31 GLN CA C 55.369 0.40 1 327 116 31 GLN CB C 28.970 0.40 1 328 116 31 GLN CG C 33.601 0.40 1 329 116 31 GLN N N 113.166 0.40 1 330 117 32 SER H H 7.500 0.04 1 331 117 32 SER HA H 4.394 0.04 1 332 117 32 SER HB2 H 4.123 0.04 2 333 117 32 SER HB3 H 4.301 0.04 2 334 117 32 SER CA C 58.312 0.40 1 335 117 32 SER CB C 64.685 0.40 1 336 117 32 SER N N 115.613 0.40 1 337 118 33 ARG HB2 H 1.677 0.04 2 338 118 33 ARG HB3 H 1.797 0.04 2 339 118 33 ARG HG2 H 1.583 0.04 2 340 118 33 ARG HG3 H 1.583 0.04 2 341 118 33 ARG HD2 H 3.094 0.04 2 342 118 33 ARG HD3 H 3.154 0.04 2 343 118 33 ARG CB C 29.483 0.40 1 344 118 33 ARG CG C 26.021 0.40 1 345 118 33 ARG CD C 43.520 0.40 1 346 119 34 LYS HA H 4.027 0.04 1 347 119 34 LYS HB2 H 1.102 0.04 2 348 119 34 LYS HB3 H 1.706 0.04 2 349 119 34 LYS HG2 H 0.694 0.04 2 350 119 34 LYS HG3 H 1.015 0.04 2 351 119 34 LYS HD2 H 1.351 0.04 2 352 119 34 LYS HD3 H 1.065 0.04 2 353 119 34 LYS HE2 H 2.815 0.04 2 354 119 34 LYS HE3 H 2.815 0.04 2 355 119 34 LYS CA C 58.312 0.40 1 356 119 34 LYS CB C 32.618 0.40 1 357 119 34 LYS CG C 23.941 0.40 1 358 119 34 LYS CD C 27.758 0.40 1 359 119 34 LYS CE C 42.086 0.40 1 360 120 35 HIS HE1 H 7.958 0.04 1 361 120 35 HIS CE1 C 138.257 0.40 1 362 121 36 ARG HA H 3.893 0.04 1 363 121 36 ARG HB2 H 1.855 0.04 2 364 121 36 ARG HB3 H 1.855 0.04 2 365 121 36 ARG HG2 H 1.673 0.04 2 366 121 36 ARG HG3 H 1.673 0.04 2 367 121 36 ARG HD2 H 3.191 0.04 2 368 121 36 ARG HD3 H 3.191 0.04 2 369 121 36 ARG CA C 58.816 0.40 1 370 121 36 ARG CB C 29.528 0.40 1 371 121 36 ARG CG C 27.362 0.40 1 372 121 36 ARG CD C 43.175 0.40 1 373 122 37 ASP C C 176.066 0.40 1 374 123 38 HIS H H 8.137 0.04 1 375 123 38 HIS HE1 H 7.441 0.04 1 376 123 38 HIS C C 174.921 0.40 1 377 123 38 HIS CE1 C 136.086 0.40 1 378 123 38 HIS N N 120.425 0.40 1 379 124 39 ALA H H 8.675 0.04 1 380 124 39 ALA HA H 4.412 0.04 1 381 124 39 ALA HB H 1.440 0.04 1 382 124 39 ALA C C 176.016 0.40 1 383 124 39 ALA CA C 52.767 0.40 1 384 124 39 ALA CB C 18.514 0.40 1 385 124 39 ALA N N 126.423 0.40 1 386 125 40 MET H H 8.342 0.04 1 387 125 40 MET HA H 5.529 0.04 1 388 125 40 MET HB2 H 1.716 0.04 2 389 125 40 MET HB3 H 1.967 0.04 2 390 125 40 MET HG2 H 2.438 0.04 2 391 125 40 MET HG3 H 2.694 0.04 2 392 125 40 MET HE H 2.202 0.04 1 393 125 40 MET C C 176.080 0.40 1 394 125 40 MET CA C 54.133 0.40 1 395 125 40 MET CB C 37.130 0.40 1 396 125 40 MET CG C 32.116 0.40 1 397 125 40 MET CE C 18.775 0.40 1 398 125 40 MET N N 121.252 0.40 1 399 126 41 VAL H H 8.947 0.04 1 400 126 41 VAL HA H 4.945 0.04 1 401 126 41 VAL HB H 2.325 0.04 1 402 126 41 VAL HG1 H 1.011 0.04 2 403 126 41 VAL HG2 H 0.988 0.04 2 404 126 41 VAL CA C 58.117 0.40 1 405 126 41 VAL CB C 33.712 0.40 1 406 126 41 VAL CG1 C 18.993 0.40 2 407 126 41 VAL CG2 C 21.766 0.40 2 408 126 41 VAL N N 117.208 0.40 1 409 127 42 PRO HA H 4.597 0.04 1 410 127 42 PRO HB2 H 2.406 0.04 2 411 127 42 PRO HB3 H 1.858 0.04 2 412 127 42 PRO HG2 H 1.957 0.04 2 413 127 42 PRO HG3 H 2.139 0.04 2 414 127 42 PRO HD2 H 3.693 0.04 2 415 127 42 PRO HD3 H 3.845 0.04 2 416 127 42 PRO C C 176.882 0.40 1 417 127 42 PRO CA C 63.222 0.40 1 418 127 42 PRO CB C 32.172 0.40 1 419 127 42 PRO CG C 27.911 0.40 1 420 127 42 PRO CD C 50.776 0.40 1 421 128 43 LEU H H 7.769 0.04 1 422 128 43 LEU HA H 4.199 0.04 1 423 128 43 LEU HB2 H 1.251 0.04 2 424 128 43 LEU HB3 H 1.510 0.04 2 425 128 43 LEU HG H 1.352 0.04 1 426 128 43 LEU HD1 H 0.804 0.04 2 427 128 43 LEU HD2 H 0.796 0.04 2 428 128 43 LEU C C 176.789 0.40 1 429 128 43 LEU CA C 55.174 0.40 1 430 128 43 LEU CB C 42.805 0.40 1 431 128 43 LEU CG C 26.981 0.40 1 432 128 43 LEU CD1 C 24.914 0.40 2 433 128 43 LEU CD2 C 24.777 0.40 2 434 128 43 LEU N N 123.226 0.40 1 435 129 44 GLU H H 8.420 0.04 1 436 129 44 GLU HA H 4.344 0.04 1 437 129 44 GLU HB2 H 1.846 0.04 2 438 129 44 GLU HB3 H 2.026 0.04 2 439 129 44 GLU HG2 H 2.199 0.04 2 440 129 44 GLU HG3 H 2.199 0.04 2 441 129 44 GLU C C 175.179 0.40 1 442 129 44 GLU CA C 56.035 0.40 1 443 129 44 GLU CB C 30.841 0.40 1 444 129 44 GLU CG C 36.172 0.40 1 445 129 44 GLU N N 122.596 0.40 1 446 130 45 GLU H H 8.024 0.04 1 447 130 45 GLU HA H 4.100 0.04 1 448 130 45 GLU HB2 H 1.865 0.04 2 449 130 45 GLU HB3 H 2.021 0.04 2 450 130 45 GLU HG2 H 2.175 0.04 2 451 130 45 GLU HG3 H 2.175 0.04 2 452 130 45 GLU CA C 58.037 0.40 1 453 130 45 GLU CB C 31.362 0.40 1 454 130 45 GLU CG C 36.798 0.40 1 455 130 45 GLU N N 127.269 0.40 1 stop_ save_