data_18195 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Optineurin Zinc-finger Domain ; _BMRB_accession_number 18195 _BMRB_flat_file_name bmr18195.str _Entry_type original _Submission_date 2012-01-12 _Accession_date 2012-01-12 _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 Wilson Randall C. . 2 Wolfsberger James . . 3 Twigg Pamela D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 141 "13C chemical shifts" 98 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-22 original author . stop_ _Original_release_date 2013-01-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of Optineurin Zinc-finger Domain' _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 Wilson Randall C. . 2 Caudle Talitha H. . 3 Wolfsberger James . . 4 Twigg Pamela D. . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'optn 550' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $optn550 '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_optn550 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3106.733 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MASIPIHSCPKCGEVLPDID TLQIHVMDCII ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 ALA 23 SER 24 ILE 25 PRO 26 ILE 27 HIS 28 SER 29 CYS 30 PRO 31 LYS 32 CYS 33 GLY 34 GLU 35 VAL 36 LEU 37 PRO 38 ASP 39 ILE 40 ASP 41 THR 42 LEU 43 GLN 44 ILE 45 HIS 46 VAL 47 MET 48 ASP 49 CYS 50 ILE 51 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LO4 "Nmr Solution Structure Of Optineurin Zinc-finger Domain" 100.00 51 100.00 100.00 7.17e-26 GB EHB07532 "Optineurin [Heterocephalus glaber]" 56.86 574 100.00 100.00 3.68e-12 GB KFO34537 "Optineurin [Fukomys damarensis]" 56.86 623 100.00 100.00 4.00e-12 REF XP_004662391 "PREDICTED: optineurin [Jaculus jaculus]" 56.86 512 100.00 100.00 3.21e-12 REF XP_010619596 "PREDICTED: optineurin isoform X1 [Fukomys damarensis]" 56.86 619 100.00 100.00 3.98e-12 REF XP_010619597 "PREDICTED: optineurin isoform X2 [Fukomys damarensis]" 56.86 603 100.00 100.00 3.88e-12 REF XP_010619599 "PREDICTED: optineurin isoform X3 [Fukomys damarensis]" 56.86 602 100.00 100.00 3.87e-12 REF XP_010619600 "PREDICTED: optineurin isoform X1 [Fukomys damarensis]" 56.86 619 100.00 100.00 3.98e-12 stop_ 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 $optn550 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $optn550 'recombinant technology' . Escherichia coli BL21/DE3 pET28b 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 $optn550 1.1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DSS 0.12 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.9 % 'natural abundance' ZnSO4 100 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $optn550 1.1 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DSS 0.12 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.9 % 'natural abundance' ZnSO4 100 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 pH 7.3 . pH pressure 1 . atm temperature 273 . 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 HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 1 1 MET CA C 56.493 0.25 1 2 1 1 MET CB C 31.055 0.25 1 3 2 2 GLY CA C 45.342 0.25 1 4 2 2 GLY N N 110.135 0.06 1 5 12 12 SER C C 174.989 0.06 1 6 12 12 SER CA C 58.855 0.25 1 7 12 12 SER CB C 63.636 0.25 1 8 13 13 GLY H H 8.361 0.01 1 9 13 13 GLY C C 173.825 0.06 1 10 13 13 GLY CA C 45.339 0.25 1 11 13 13 GLY N N 110.510 0.06 1 12 14 14 LEU H H 8.014 0.01 1 13 14 14 LEU HA H 3.902 0.01 1 14 14 14 LEU HB2 H 1.549 0.01 1 15 14 14 LEU HB3 H 1.549 0.01 1 16 14 14 LEU HD1 H 0.857 0.01 1 17 14 14 LEU HD2 H 0.857 0.01 1 18 14 14 LEU C C 177.078 0.06 1 19 14 14 LEU CA C 55.148 0.25 1 20 14 14 LEU CB C 42.474 0.25 1 21 14 14 LEU N N 121.435 0.06 1 22 15 15 VAL H H 8.056 0.01 1 23 15 15 VAL CA C 59.793 0.25 1 24 15 15 VAL CB C 32.703 0.25 1 25 15 15 VAL N N 122.429 0.06 1 26 16 16 PRO HA H 4.380 0.01 1 27 16 16 PRO HB2 H 2.271 0.01 2 28 16 16 PRO HB3 H 1.888 0.01 2 29 16 16 PRO HG2 H 2.014 0.01 1 30 16 16 PRO HG3 H 2.014 0.01 1 31 16 16 PRO C C 176.829 0.06 1 32 17 17 ARG H H 8.467 0.01 1 33 17 17 ARG N N 121.904 0.06 1 34 19 19 SER H H 8.011 0.01 1 35 19 19 SER N N 116.011 0.06 1 36 21 21 MET C C 175.713 0.06 1 37 21 21 MET CA C 55.402 0.25 1 38 21 21 MET CB C 32.885 0.25 1 39 22 22 ALA H H 8.274 0.01 1 40 22 22 ALA C C 177.551 0.06 1 41 22 22 ALA CA C 52.652 0.25 1 42 22 22 ALA CB C 19.357 0.25 1 43 22 22 ALA N N 125.101 0.06 1 44 23 23 SER H H 8.215 0.01 1 45 23 23 SER CA C 58.311 0.25 1 46 23 23 SER CB C 63.873 0.25 1 47 23 23 SER N N 114.445 0.06 1 48 25 25 PRO HA H 4.291 0.01 1 49 25 25 PRO HB2 H 2.132 0.01 2 50 25 25 PRO HB3 H 1.401 0.01 2 51 25 25 PRO HG2 H 1.975 0.01 2 52 25 25 PRO HG3 H 1.600 0.01 2 53 25 25 PRO HD2 H 3.849 0.01 2 54 25 25 PRO HD3 H 3.645 0.01 2 55 25 25 PRO C C 175.811 0.06 1 56 25 25 PRO CA C 63.078 0.25 1 57 25 25 PRO CB C 32.104 0.25 1 58 26 26 ILE H H 7.899 0.01 1 59 26 26 ILE HA H 3.964 0.01 1 60 26 26 ILE HB H 1.652 0.01 1 61 26 26 ILE HG12 H 1.317 0.01 2 62 26 26 ILE HG13 H 1.025 0.01 2 63 26 26 ILE HG2 H 0.860 0.01 1 64 26 26 ILE HD1 H 0.724 0.01 1 65 26 26 ILE C C 175.801 0.06 1 66 26 26 ILE CA C 60.521 0.25 1 67 26 26 ILE CB C 39.333 0.25 1 68 26 26 ILE N N 120.375 0.06 1 69 27 27 HIS H H 8.457 0.01 1 70 27 27 HIS HB2 H 3.208 0.01 2 71 27 27 HIS HB3 H 2.686 0.01 2 72 27 27 HIS C C 173.582 0.06 1 73 27 27 HIS CA C 55.003 0.25 1 74 27 27 HIS CB C 29.507 0.25 1 75 27 27 HIS N N 125.882 0.06 1 76 28 28 SER H H 8.027 0.01 1 77 28 28 SER HB2 H 3.441 0.01 1 78 28 28 SER HB3 H 3.441 0.01 1 79 28 28 SER C C 173.532 0.06 1 80 28 28 SER CA C 55.642 0.25 1 81 28 28 SER CB C 65.533 0.25 1 82 28 28 SER N N 116.161 0.06 1 83 29 29 CYS H H 8.947 0.01 1 84 29 29 CYS CA C 56.687 0.25 1 85 29 29 CYS CB C 31.385 0.25 1 86 29 29 CYS N N 127.479 0.06 1 87 30 30 PRO HA H 4.449 0.01 1 88 30 30 PRO HB2 H 2.385 0.01 2 89 30 30 PRO HB3 H 2.045 0.01 2 90 30 30 PRO HG2 H 2.165 0.01 1 91 30 30 PRO HG3 H 2.165 0.01 1 92 30 30 PRO C C 176.651 0.06 1 93 30 30 PRO CA C 64.335 0.25 1 94 30 30 PRO CB C 32.424 0.25 1 95 31 31 LYS H H 9.303 0.01 1 96 31 31 LYS HA H 4.352 0.01 1 97 31 31 LYS HB2 H 2.124 0.01 2 98 31 31 LYS HB3 H 1.913 0.01 2 99 31 31 LYS HG2 H 1.383 0.01 1 100 31 31 LYS HG3 H 1.383 0.01 1 101 31 31 LYS HD2 H 1.698 0.01 1 102 31 31 LYS HD3 H 1.698 0.01 1 103 31 31 LYS C C 177.321 0.06 1 104 31 31 LYS CA C 58.621 0.25 1 105 31 31 LYS CB C 33.662 0.25 1 106 31 31 LYS N N 121.996 0.06 1 107 32 32 CYS H H 8.556 0.01 1 108 32 32 CYS HB2 H 3.315 0.01 2 109 32 32 CYS HB3 H 2.493 0.01 2 110 32 32 CYS C C 177.051 0.06 1 111 32 32 CYS CA C 58.642 0.25 1 112 32 32 CYS CB C 32.802 0.25 1 113 32 32 CYS N N 117.337 0.06 1 114 33 33 GLY H H 7.967 0.01 1 115 33 33 GLY HA2 H 4.165 0.01 2 116 33 33 GLY HA3 H 3.749 0.01 2 117 33 33 GLY C C 173.711 0.06 1 118 33 33 GLY CA C 46.179 0.25 1 119 33 33 GLY N N 113.158 0.06 1 120 34 34 GLU H H 8.654 0.01 1 121 34 34 GLU HA H 3.943 0.01 1 122 34 34 GLU HB2 H 2.026 0.01 1 123 34 34 GLU HB3 H 2.026 0.01 1 124 34 34 GLU HG2 H 2.165 0.01 1 125 34 34 GLU HG3 H 2.165 0.01 1 126 34 34 GLU C C 175.334 0.06 1 127 34 34 GLU CA C 58.048 0.25 1 128 34 34 GLU CB C 30.292 0.25 1 129 34 34 GLU N N 125.156 0.06 1 130 35 35 VAL H H 8.332 0.01 1 131 35 35 VAL HA H 4.166 0.01 1 132 35 35 VAL HB H 1.868 0.01 1 133 35 35 VAL HG1 H 0.879 0.01 2 134 35 35 VAL HG2 H 0.813 0.01 2 135 35 35 VAL CA C 62.733 0.25 1 136 35 35 VAL CB C 32.315 0.25 1 137 35 35 VAL N N 124.618 0.06 1 138 36 36 LEU H H 8.688 0.01 1 139 36 36 LEU CA C 50.484 0.25 1 140 36 36 LEU CB C 41.192 0.25 1 141 36 36 LEU N N 108.308 0.06 1 142 37 37 PRO HA H 4.390 0.01 1 143 37 37 PRO HB2 H 2.323 0.01 2 144 37 37 PRO HB3 H 1.986 0.01 2 145 37 37 PRO HG2 H 2.088 0.01 1 146 37 37 PRO HG3 H 2.088 0.01 1 147 37 37 PRO HD2 H 3.720 0.01 1 148 37 37 PRO HD3 H 3.720 0.01 1 149 37 37 PRO C C 176.240 0.06 1 150 37 37 PRO CA C 64.718 0.25 1 151 37 37 PRO CB C 32.603 0.25 1 152 38 38 ASP H H 7.107 0.01 1 153 38 38 ASP HA H 4.272 0.01 1 154 38 38 ASP HB2 H 2.902 0.01 1 155 38 38 ASP HB3 H 2.902 0.01 1 156 38 38 ASP C C 174.566 0.06 1 157 38 38 ASP CA C 52.589 0.25 1 158 38 38 ASP CB C 42.381 0.25 1 159 38 38 ASP N N 111.540 0.06 1 160 39 39 ILE H H 8.096 0.01 1 161 39 39 ILE HA H 3.563 0.01 1 162 39 39 ILE HB H 1.590 0.01 1 163 39 39 ILE HG12 H 1.340 0.01 2 164 39 39 ILE HG13 H 1.192 0.01 2 165 39 39 ILE HG2 H 1.075 0.01 1 166 39 39 ILE HD1 H 0.845 0.01 1 167 39 39 ILE C C 176.609 0.06 1 168 39 39 ILE CA C 63.151 0.25 1 169 39 39 ILE CB C 38.401 0.25 1 170 39 39 ILE N N 118.049 0.06 1 171 40 40 ASP H H 7.919 0.01 1 172 40 40 ASP HB2 H 2.592 0.01 1 173 40 40 ASP HB3 H 2.592 0.01 1 174 40 40 ASP C C 179.109 0.06 1 175 40 40 ASP CA C 57.718 0.25 1 176 40 40 ASP CB C 40.549 0.25 1 177 40 40 ASP N N 123.096 0.06 1 178 41 41 THR H H 8.747 0.01 1 179 41 41 THR HA H 3.933 0.01 1 180 41 41 THR HG2 H 1.372 0.01 1 181 41 41 THR C C 177.991 0.06 1 182 41 41 THR CA C 66.222 0.25 1 183 41 41 THR CB C 68.200 0.25 1 184 41 41 THR N N 115.411 0.06 1 185 42 42 LEU H H 7.957 0.01 1 186 42 42 LEU HA H 4.097 0.01 1 187 42 42 LEU HB2 H 2.171 0.01 2 188 42 42 LEU HB3 H 1.643 0.01 2 189 42 42 LEU HG H 1.401 0.01 1 190 42 42 LEU HD1 H 0.987 0.01 2 191 42 42 LEU HD2 H 0.836 0.01 2 192 42 42 LEU C C 177.171 0.06 1 193 42 42 LEU CA C 59.055 0.25 1 194 42 42 LEU CB C 41.352 0.25 1 195 42 42 LEU N N 124.027 0.06 1 196 43 43 GLN H H 8.148 0.01 1 197 43 43 GLN HA H 4.027 0.01 1 198 43 43 GLN HB2 H 2.254 0.01 2 199 43 43 GLN HB3 H 2.146 0.01 2 200 43 43 GLN HG2 H 2.589 0.01 2 201 43 43 GLN HG3 H 2.478 0.01 2 202 43 43 GLN C C 178.656 0.06 1 203 43 43 GLN CA C 59.289 0.25 1 204 43 43 GLN CB C 28.094 0.25 1 205 43 43 GLN N N 117.352 0.06 1 206 44 44 ILE H H 7.423 0.01 1 207 44 44 ILE HA H 3.787 0.01 1 208 44 44 ILE HB H 1.877 0.01 1 209 44 44 ILE HG12 H 1.705 0.01 2 210 44 44 ILE HG13 H 1.229 0.01 2 211 44 44 ILE HG2 H 1.086 0.01 1 212 44 44 ILE HD1 H 0.955 0.01 1 213 44 44 ILE C C 178.168 0.06 1 214 44 44 ILE CA C 64.302 0.25 1 215 44 44 ILE CB C 38.436 0.25 1 216 44 44 ILE N N 118.482 0.06 1 217 45 45 HIS H H 8.239 0.01 1 218 45 45 HIS HA H 4.197 0.01 1 219 45 45 HIS HB2 H 3.566 0.01 2 220 45 45 HIS HB3 H 3.216 0.01 2 221 45 45 HIS C C 178.567 0.06 1 222 45 45 HIS CA C 60.199 0.25 1 223 45 45 HIS CB C 28.189 0.25 1 224 45 45 HIS N N 119.300 0.06 1 225 46 46 VAL H H 9.050 0.01 1 226 46 46 VAL HA H 3.715 0.01 1 227 46 46 VAL HB H 2.273 0.01 1 228 46 46 VAL HG1 H 1.390 0.01 2 229 46 46 VAL HG2 H 1.199 0.01 2 230 46 46 VAL C C 177.814 0.06 1 231 46 46 VAL CA C 66.524 0.25 1 232 46 46 VAL CB C 32.167 0.25 1 233 46 46 VAL N N 116.775 0.06 1 234 47 47 MET H H 7.371 0.01 1 235 47 47 MET HA H 4.173 0.01 1 236 47 47 MET HG2 H 2.753 0.01 2 237 47 47 MET HG3 H 2.671 0.01 2 238 47 47 MET C C 176.758 0.06 1 239 47 47 MET CA C 58.225 0.25 1 240 47 47 MET CB C 32.404 0.25 1 241 47 47 MET N N 117.452 0.06 1 242 48 48 ASP H H 6.887 0.01 1 243 48 48 ASP HA H 4.813 0.01 1 244 48 48 ASP HB2 H 2.715 0.01 2 245 48 48 ASP HB3 H 2.408 0.01 2 246 48 48 ASP C C 174.927 0.06 1 247 48 48 ASP CA C 54.080 0.25 1 248 48 48 ASP CB C 42.564 0.25 1 249 48 48 ASP N N 115.879 0.06 1 250 49 49 CYS H H 7.381 0.01 1 251 49 49 CYS HB2 H 2.614 0.01 2 252 49 49 CYS HB3 H 2.201 0.01 2 253 49 49 CYS C C 175.518 0.06 1 254 49 49 CYS CA C 61.381 0.25 1 255 49 49 CYS CB C 29.062 0.25 1 256 49 49 CYS N N 124.146 0.06 1 257 50 50 ILE H H 8.102 0.01 1 258 50 50 ILE HA H 4.306 0.01 1 259 50 50 ILE HB H 1.974 0.01 1 260 50 50 ILE HG12 H 1.428 0.01 2 261 50 50 ILE HG13 H 1.127 0.01 2 262 50 50 ILE HG2 H 1.001 0.01 1 263 50 50 ILE HD1 H 0.880 0.01 1 264 50 50 ILE C C 175.110 0.06 1 265 50 50 ILE CA C 61.307 0.25 1 266 50 50 ILE CB C 39.015 0.25 1 267 50 50 ILE N N 124.784 0.06 1 268 51 51 ILE H H 7.543 0.01 1 269 51 51 ILE CA C 62.547 0.25 1 270 51 51 ILE CB C 39.162 0.25 1 271 51 51 ILE N N 129.084 0.06 1 stop_ save_