data_4571 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Zinc-bundle Structure of the Essential RNA Polymerase Subunit RPB10 from Methanobacterium thermoautotrophicum ; _BMRB_accession_number 4571 _BMRB_flat_file_name bmr4571.str _Entry_type original _Submission_date 2000-01-13 _Accession_date 2000-01-14 _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 Mackereth Cameron D. . 2 Arrowsmith Cheryl H. . 3 Edwards Aled M. . 4 McIntosh Lawrence P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 328 "13C chemical shifts" 243 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-19 original author . stop_ _Original_release_date 2000-12-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Mackereth, C.D., Arrowsmith, C.H., Edwards, A.M., and McIntosh, L.P., "Zinc-bundle Structure of the Essential RNA Polymerase Subunit RPB10 from Methanobacterium thermoautotrophicum," Proc. Natl. Acad. Sci. U.S.A. 97, 6316-6321 (2000). ; _Citation_title ; Zinc-bundle Structure of the Essential RNA Polymerase Subunit RPB10 from Methanobacteriumthermoautotrophicum ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20300898 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mackereth Cameron D. . 2 Arrowsmith Cheryl H. . 3 Edwards Aled M. . 4 McIntosh Lawrence P. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 97 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6316 _Page_last 6321 _Year 2000 _Details . save_ ################################## # Molecular system description # ################################## save_RPB10_system _Saveframe_category molecular_system _Mol_system_name RPB10 _Abbreviation_common RPB10 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RPB10 $RPB10 Zn(II) $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'RNA polymerase subunit' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RPB10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'RNA polymerase subunit RPB10' _Abbreviation_common RPB10 _Molecular_mass 8464 _Mol_thiol_state 'not reported' _Details ; Contains three N-terminal residues (GLY-SER-HIS) resulting from thrombin cleavage of His-tag ; ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; GSHMIPVRCLSCGKPVSAYF NEYQRRVADGEDPKDVLDDL GLKRYCCRRMLISHVETW ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ILE 6 PRO 7 VAL 8 ARG 9 CYS 10 LEU 11 SER 12 CYS 13 GLY 14 LYS 15 PRO 16 VAL 17 SER 18 ALA 19 TYR 20 PHE 21 ASN 22 GLU 23 TYR 24 GLN 25 ARG 26 ARG 27 VAL 28 ALA 29 ASP 30 GLY 31 GLU 32 ASP 33 PRO 34 LYS 35 ASP 36 VAL 37 LEU 38 ASP 39 ASP 40 LEU 41 GLY 42 LEU 43 LYS 44 ARG 45 TYR 46 CYS 47 CYS 48 ARG 49 ARG 50 MET 51 LEU 52 ILE 53 SER 54 HIS 55 VAL 56 GLU 57 THR 58 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 1EF4 "Solution Structure Of The Essential Rna Polymerase Subunit Rpb10 From Methanobacterium Thermoautotrophicum" 93.10 55 100.00 100.00 2.97e-31 GB AAB84548 "DNA-dependent RNA polymerase, subunit N [Methanothermobacter thermautotrophicus str. Delta H]" 94.83 55 100.00 100.00 3.89e-32 GB ADL58125 "DNA-directed RNA polymerase subunit N [Methanothermobacter marburgensis str. Marburg]" 94.83 55 98.18 100.00 7.97e-32 REF WP_010875681 "DNA-directed RNA polymerase subunit N [Methanothermobacter thermautotrophicus]" 94.83 55 100.00 100.00 3.89e-32 REF WP_013295349 "DNA-directed RNA polymerase subunit N [Methanothermobacter marburgensis]" 94.83 55 98.18 100.00 7.97e-32 SP O26147 "RecName: Full=DNA-directed RNA polymerase subunit N; AltName: Full=RPB10" 94.83 55 100.00 100.00 3.89e-32 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 15:19:31 2011 ; 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 $RPB10 2166 187420 archaea . Methanobacterium thermoautotrophicum MT0040 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 _Details $RPB10 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET15b ; The bacterial expression strain also contained a plasmid encoding three rare tRNAs (agg, aga and ata) ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_N15-labelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RPB10 0.5 mM '[U-100% 15N]' stop_ save_ save_C13_N15-labelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RPB10 0.5 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_10%_C13-labelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RPB10 0.5 mM '[U-10% 13C]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 95 loop_ _Vendor _Address _Electronic_address 'Biosym Technologies' 'San Diego,CA' . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details 'equipped with triple resonance probe and a pulsed field gradient accessory' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_H2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.2 na temperature 303 1 K stop_ save_ save_D2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7.1 0.2 na temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $N15-labelled $C13_N15-labelled $10%_C13-labelled stop_ _Sample_conditions_label $H2O _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name RPB10 _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 . 4 MET H H 8.237 0.02 1 2 . 4 MET HA H 4.399 0.02 1 3 . 4 MET HB2 H 2.422 0.02 2 4 . 4 MET HB3 H 2.25 0.02 2 5 . 4 MET HE H 2.053 0.02 1 6 . 4 MET C C 176.962 0.2 1 7 . 4 MET CA C 54.747 0.2 1 8 . 4 MET CB C 32.69 0.2 1 9 . 4 MET CG C 31.651 0.2 1 10 . 4 MET CE C 16.94 0.2 1 11 . 4 MET N N 120.402 0.2 1 12 . 5 ILE H H 7.979 0.02 1 13 . 5 ILE HA H 4.137 0.02 1 14 . 5 ILE HB H 1.585 0.02 1 15 . 5 ILE HG12 H 1.569 0.02 1 16 . 5 ILE HG13 H 1.569 0.02 1 17 . 5 ILE HG2 H 0.684 0.02 1 18 . 5 ILE HD1 H 0.742 0.02 1 19 . 5 ILE C C 175.378 0.2 1 20 . 5 ILE CA C 58.26 0.2 1 21 . 5 ILE CB C 38.613 0.2 1 22 . 5 ILE CG1 C 29.292 0.2 1 23 . 5 ILE CG2 C 16.852 0.2 1 24 . 5 ILE CD1 C 12.946 0.2 1 25 . 5 ILE N N 123.739 0.2 1 26 . 6 PRO HA H 4.29 0.02 1 27 . 6 PRO HB2 H 3.756 0.02 1 28 . 6 PRO HB3 H 3.756 0.02 1 29 . 6 PRO HG2 H 1.826 0.02 1 30 . 6 PRO HG3 H 2.099 0.02 1 31 . 6 PRO HD2 H 3.58 0.02 1 32 . 6 PRO HD3 H 3.18 0.02 1 33 . 6 PRO CA C 62.658 0.2 1 34 . 6 PRO CB C 32.013 0.2 1 35 . 6 PRO CG C 27.012 0.2 1 36 . 6 PRO CD C 50.52 0.2 1 37 . 7 VAL H H 7.96 0.02 1 38 . 7 VAL HA H 3.965 0.02 1 39 . 7 VAL HB H 1.86 0.02 1 40 . 7 VAL HG1 H 0.852 0.02 1 41 . 7 VAL HG2 H 0.93 0.02 1 42 . 7 VAL C C 175.728 0.2 1 43 . 7 VAL CA C 63.086 0.2 1 44 . 7 VAL CB C 32.58 0.2 1 45 . 7 VAL CG1 C 21.412 0.2 1 46 . 7 VAL CG2 C 20.788 0.2 1 47 . 7 VAL N N 118.551 0.2 1 48 . 8 ARG H H 7.858 0.02 1 49 . 8 ARG HA H 4.899 0.02 1 50 . 8 ARG HB2 H 1.417 0.02 1 51 . 8 ARG HB3 H 1.417 0.02 1 52 . 8 ARG HG2 H 1.411 0.02 2 53 . 8 ARG HG3 H 1.28 0.02 2 54 . 8 ARG HD2 H 3.117 0.02 1 55 . 8 ARG HD3 H 3.117 0.02 1 56 . 8 ARG C C 176.386 0.2 1 57 . 8 ARG CA C 53.801 0.2 1 58 . 8 ARG CB C 33.274 0.2 1 59 . 8 ARG CG C 27.595 0.2 1 60 . 8 ARG CD C 43.187 0.2 1 61 . 8 ARG N N 120.572 0.2 1 62 . 9 CYS H H 8.813 0.02 1 63 . 9 CYS HA H 4.155 0.02 1 64 . 9 CYS HB2 H 3.058 0.02 2 65 . 9 CYS HB3 H 3.148 0.02 2 66 . 9 CYS C C 174.458 0.2 1 67 . 9 CYS CA C 60.35 0.2 1 68 . 9 CYS CB C 30.995 0.2 1 69 . 9 CYS N N 123.815 0.2 1 70 . 10 LEU H H 7.957 0.02 1 71 . 10 LEU HA H 4.089 0.02 1 72 . 10 LEU HB2 H 1.764 0.02 1 73 . 10 LEU HB3 H 1.652 0.02 1 74 . 10 LEU HG H 1.749 0.02 1 75 . 10 LEU HD1 H 0.974 0.02 1 76 . 10 LEU HD2 H 0.927 0.02 1 77 . 10 LEU C C 178.268 0.2 1 78 . 10 LEU CA C 57.125 0.2 1 79 . 10 LEU CB C 42.099 0.2 1 80 . 10 LEU CG C 27.325 0.2 1 81 . 10 LEU CD1 C 25.031 0.2 1 82 . 10 LEU CD2 C 23.222 0.2 1 83 . 10 LEU N N 130.843 0.2 1 84 . 11 SER H H 9.045 0.02 1 85 . 11 SER HA H 4.586 0.02 1 86 . 11 SER HB2 H 3.917 0.02 2 87 . 11 SER HB3 H 3.857 0.02 2 88 . 11 SER C C 177.443 0.2 1 89 . 11 SER CA C 60.554 0.2 1 90 . 11 SER CB C 63.557 0.2 1 91 . 11 SER N N 116.442 0.2 1 92 . 12 CYS H H 8.332 0.02 1 93 . 12 CYS HA H 4.906 0.02 1 94 . 12 CYS HB2 H 3.11 0.02 2 95 . 12 CYS HB3 H 2.804 0.02 2 96 . 12 CYS C C 175.245 0.2 1 97 . 12 CYS CA C 58.798 0.2 1 98 . 12 CYS CB C 32.123 0.2 1 99 . 12 CYS N N 119.781 0.2 1 100 . 13 GLY H H 7.672 0.02 1 101 . 13 GLY HA2 H 4.194 0.02 2 102 . 13 GLY HA3 H 3.782 0.02 2 103 . 13 GLY C C 177.132 0.2 1 104 . 13 GLY CA C 46.142 0.2 1 105 . 13 GLY N N 112.667 0.2 1 106 . 14 LYS H H 8.597 0.02 1 107 . 14 LYS HA H 4.471 0.02 1 108 . 14 LYS HB2 H 1.906 0.02 1 109 . 14 LYS HB3 H 1.906 0.02 1 110 . 14 LYS HG2 H 1.697 0.02 1 111 . 14 LYS HG3 H 1.697 0.02 1 112 . 14 LYS HD2 H 1.456 0.02 2 113 . 14 LYS HD3 H 1.494 0.02 2 114 . 14 LYS HE2 H 3.01 0.02 1 115 . 14 LYS HE3 H 3.01 0.02 1 116 . 14 LYS C C 173.561 0.2 1 117 . 14 LYS CA C 55.619 0.2 1 118 . 14 LYS CB C 33.313 0.2 1 119 . 14 LYS CG C 52.989 0.2 1 120 . 14 LYS CD C 25.466 0.2 1 121 . 14 LYS CE C 42.714 0.2 1 122 . 14 LYS N N 125.419 0.2 1 123 . 15 PRO HA H 4.774 0.02 1 124 . 15 PRO HB2 H 2.11 0.02 1 125 . 15 PRO HB3 H 2.11 0.02 1 126 . 15 PRO HG2 H 2.225 0.02 1 127 . 15 PRO HG3 H 2.225 0.02 1 128 . 15 PRO HD2 H 4.042 0.02 2 129 . 15 PRO HD3 H 3.702 0.02 2 130 . 15 PRO CA C 63.462 0.2 1 131 . 15 PRO CB C 32.101 0.2 1 132 . 15 PRO CG C 27.919 0.2 1 133 . 15 PRO CD C 50.918 0.2 1 134 . 16 VAL H H 8.464 0.02 1 135 . 16 VAL HA H 4.759 0.02 1 136 . 16 VAL HB H 2.338 0.02 1 137 . 16 VAL HG1 H 0.926 0.02 1 138 . 16 VAL HG2 H 0.61 0.02 1 139 . 16 VAL C C 177.913 0.2 1 140 . 16 VAL CA C 61.402 0.2 1 141 . 16 VAL CB C 33.907 0.2 1 142 . 16 VAL CG1 C 21.669 0.2 1 143 . 16 VAL CG2 C 19.125 0.2 1 144 . 16 VAL N N 115.589 0.2 1 145 . 17 SER H H 7.56 0.02 1 146 . 17 SER HA H 4.75 0.02 1 147 . 17 SER HB2 H 3.372 0.02 1 148 . 17 SER HB3 H 3.759 0.02 1 149 . 17 SER C C 176.52 0.2 1 150 . 17 SER CA C 60.979 0.2 1 151 . 17 SER CB C 62.355 0.2 1 152 . 17 SER N N 116.453 0.2 1 153 . 18 ALA HA H 4.086 0.02 1 154 . 18 ALA HB H 1.056 0.02 1 155 . 18 ALA CA C 54.392 0.2 1 156 . 18 ALA CB C 18.031 0.2 1 157 . 19 TYR H H 7.288 0.02 1 158 . 19 TYR HA H 4.54 0.02 1 159 . 19 TYR HB2 H 2.785 0.02 1 160 . 19 TYR HB3 H 3.148 0.02 1 161 . 19 TYR HD1 H 7.149 0.02 1 162 . 19 TYR HD2 H 7.149 0.02 1 163 . 19 TYR HE1 H 6.915 0.02 1 164 . 19 TYR HE2 H 6.915 0.02 1 165 . 19 TYR C C 178.931 0.2 1 166 . 19 TYR CA C 58.45 0.2 1 167 . 19 TYR CB C 39.488 0.2 1 168 . 19 TYR CD1 C 133.031 0.2 1 169 . 19 TYR CD2 C 133.031 0.2 1 170 . 19 TYR CE1 C 117.692 0.2 1 171 . 19 TYR CE2 C 117.692 0.2 1 172 . 19 TYR N N 113.877 0.2 1 173 . 20 PHE H H 7.624 0.02 1 174 . 20 PHE HA H 4.084 0.02 1 175 . 20 PHE HB2 H 3.08 0.02 1 176 . 20 PHE HB3 H 3.14 0.02 1 177 . 20 PHE HD1 H 7.13 0.02 1 178 . 20 PHE HD2 H 7.13 0.02 1 179 . 20 PHE HE1 H 7 0.02 1 180 . 20 PHE HE2 H 7 0.02 1 181 . 20 PHE C C 176.353 0.2 1 182 . 20 PHE CA C 61.625 0.2 1 183 . 20 PHE CB C 39.198 0.2 1 184 . 20 PHE CD1 C 133.261 0.2 1 185 . 20 PHE CD2 C 133.261 0.2 1 186 . 20 PHE CE1 C 133.083 0.2 1 187 . 20 PHE CE2 C 133.083 0.2 1 188 . 20 PHE N N 117.279 0.2 1 189 . 21 ASN H H 8.756 0.02 1 190 . 21 ASN HA H 4.422 0.02 1 191 . 21 ASN HB2 H 2.867 0.02 1 192 . 21 ASN HB3 H 2.867 0.02 1 193 . 21 ASN HD21 H 6.937 0.02 1 194 . 21 ASN HD22 H 7.642 0.02 1 195 . 21 ASN C C 176.718 0.2 1 196 . 21 ASN CA C 56.988 0.2 1 197 . 21 ASN CB C 38.025 0.2 1 198 . 21 ASN N N 116.998 0.2 1 199 . 21 ASN ND2 N 111.856 0.2 1 200 . 22 GLU H H 8.392 0.02 1 201 . 22 GLU HA H 4.116 0.02 1 202 . 22 GLU HB2 H 2.145 0.02 2 203 . 22 GLU HB3 H 1.94 0.02 2 204 . 22 GLU HG2 H 2.252 0.02 1 205 . 22 GLU HG3 H 2.252 0.02 1 206 . 22 GLU C C 177.969 0.2 1 207 . 22 GLU CA C 59.012 0.2 1 208 . 22 GLU CB C 29.909 0.2 1 209 . 22 GLU CG C 36.518 0.2 1 210 . 22 GLU N N 120.7 0.2 1 211 . 23 TYR H H 8.178 0.02 1 212 . 23 TYR HA H 3.945 0.02 1 213 . 23 TYR HB2 H 3.074 0.02 2 214 . 23 TYR HB3 H 2.843 0.02 2 215 . 23 TYR HD1 H 6.702 0.02 1 216 . 23 TYR HD2 H 6.702 0.02 1 217 . 23 TYR HE1 H 6.669 0.02 1 218 . 23 TYR HE2 H 6.669 0.02 1 219 . 23 TYR C C 177.65 0.2 1 220 . 23 TYR CA C 61.688 0.2 1 221 . 23 TYR CB C 38.852 0.2 1 222 . 23 TYR CD1 C 132.481 0.2 1 223 . 23 TYR CD2 C 132.481 0.2 1 224 . 23 TYR CE1 C 118.05 0.2 1 225 . 23 TYR CE2 C 118.05 0.2 1 226 . 23 TYR N N 118.508 0.2 1 227 . 24 GLN H H 8.494 0.02 1 228 . 24 GLN HA H 3.601 0.02 1 229 . 24 GLN HB2 H 1.912 0.02 1 230 . 24 GLN HB3 H 1.912 0.02 1 231 . 24 GLN HG2 H 2.141 0.02 2 232 . 24 GLN HG3 H 2.318 0.02 2 233 . 24 GLN HE21 H 7.036 0.02 1 234 . 24 GLN HE22 H 6.682 0.02 1 235 . 24 GLN C C 175.851 0.2 1 236 . 24 GLN CA C 59.014 0.2 1 237 . 24 GLN CB C 28.605 0.2 1 238 . 24 GLN CG C 34.084 0.2 1 239 . 24 GLN N N 115.798 0.2 1 240 . 24 GLN NE2 N 110.662 0.2 1 241 . 25 ARG H H 7.76 0.02 1 242 . 25 ARG HA H 3.928 0.02 1 243 . 25 ARG HB2 H 1.885 0.02 1 244 . 25 ARG HB3 H 1.885 0.02 1 245 . 25 ARG HG2 H 1.62 0.02 1 246 . 25 ARG HG3 H 1.62 0.02 1 247 . 25 ARG HD2 H 3.268 0.02 2 248 . 25 ARG HD3 H 3.089 0.02 2 249 . 25 ARG C C 176.52 0.2 1 250 . 25 ARG CA C 59.043 0.2 1 251 . 25 ARG CB C 30.386 0.2 1 252 . 25 ARG CG C 26.874 0.2 1 253 . 25 ARG CD C 43.187 0.2 1 254 . 25 ARG N N 118.855 0.2 1 255 . 26 ARG H H 7.93 0.02 1 256 . 26 ARG HA H 3.972 0.02 1 257 . 26 ARG HB2 H 1.858 0.02 2 258 . 26 ARG HB3 H 0.871 0.02 2 259 . 26 ARG HG2 H 1.613 0.02 2 260 . 26 ARG HG3 H 2.03 0.02 2 261 . 26 ARG HD2 H 3.182 0.02 2 262 . 26 ARG HD3 H 2.681 0.02 2 263 . 26 ARG C C 178.357 0.2 1 264 . 26 ARG CA C 59.692 0.2 1 265 . 26 ARG CB C 31.258 0.2 1 266 . 26 ARG CG C 27.775 0.2 1 267 . 26 ARG CD C 44.269 0.2 1 268 . 26 ARG N N 118.11 0.2 1 269 . 27 VAL H H 8.184 0.02 1 270 . 27 VAL HA H 4.031 0.02 1 271 . 27 VAL HB H 1.718 0.02 1 272 . 27 VAL HG1 H 0.749 0.02 1 273 . 27 VAL HG2 H 0.384 0.02 1 274 . 27 VAL C C 179.359 0.2 1 275 . 27 VAL CA C 65.488 0.2 1 276 . 27 VAL CB C 31.466 0.2 1 277 . 27 VAL CG1 C 21.129 0.2 1 278 . 27 VAL CG2 C 22.42 0.2 1 279 . 27 VAL N N 119.076 0.2 1 280 . 28 ALA H H 8.007 0.02 1 281 . 28 ALA HA H 4.15 0.02 1 282 . 28 ALA HB H 1.484 0.02 1 283 . 28 ALA C C 181.083 0.2 1 284 . 28 ALA CA C 55.025 0.2 1 285 . 28 ALA CB C 17.73 0.2 1 286 . 28 ALA N N 125.142 0.2 1 287 . 29 ASP H H 7.452 0.02 1 288 . 29 ASP HA H 4.709 0.02 1 289 . 29 ASP HB2 H 2.869 0.02 2 290 . 29 ASP HB3 H 2.773 0.02 2 291 . 29 ASP C C 179.245 0.2 1 292 . 29 ASP CA C 54.661 0.2 1 293 . 29 ASP CB C 41.409 0.2 1 294 . 29 ASP N N 116.734 0.2 1 295 . 30 GLY H H 7.732 0.02 1 296 . 30 GLY HA2 H 4.373 0.02 2 297 . 30 GLY HA3 H 3.69 0.02 2 298 . 30 GLY C C 176.751 0.2 1 299 . 30 GLY CA C 45.051 0.2 1 300 . 30 GLY N N 106.14 0.2 1 301 . 31 GLU H H 7.684 0.02 1 302 . 31 GLU HA H 4.144 0.02 1 303 . 31 GLU HB2 H 1.365 0.02 1 304 . 31 GLU HB3 H 1.828 0.02 1 305 . 31 GLU HG2 H 2.092 0.02 1 306 . 31 GLU HG3 H 2.265 0.02 1 307 . 31 GLU C C 174.975 0.2 1 308 . 31 GLU CA C 57.117 0.2 1 309 . 31 GLU CB C 31.723 0.2 1 310 . 31 GLU CG C 38.05 0.2 1 311 . 31 GLU N N 120.647 0.2 1 312 . 32 ASP H H 8.926 0.02 1 313 . 32 ASP HA H 4.71 0.02 1 314 . 32 ASP HB2 H 2.842 0.02 2 315 . 32 ASP HB3 H 2.63 0.02 2 316 . 32 ASP C C 175.508 0.2 1 317 . 32 ASP CA C 52.223 0.2 1 318 . 32 ASP CB C 42.696 0.2 1 319 . 32 ASP N N 124.467 0.2 1 320 . 33 PRO HA H 3.871 0.02 1 321 . 33 PRO HB2 H 2.866 0.02 2 322 . 33 PRO HB3 H 1.995 0.02 2 323 . 33 PRO HG2 H 1.986 0.02 2 324 . 33 PRO HG3 H 2.153 0.02 2 325 . 33 PRO HD2 H 3.858 0.02 2 326 . 33 PRO HD3 H 4.04 0.02 2 327 . 33 PRO CA C 66.389 0.2 1 328 . 33 PRO CB C 33.118 0.2 1 329 . 33 PRO CG C 27.451 0.2 1 330 . 33 PRO CD C 51.114 0.2 1 331 . 34 LYS H H 8.269 0.02 1 332 . 34 LYS HA H 3.829 0.02 1 333 . 34 LYS HB2 H 1.829 0.02 2 334 . 34 LYS HB3 H 1.744 0.02 2 335 . 34 LYS HG2 H 1.394 0.02 2 336 . 34 LYS HG3 H 1.344 0.02 2 337 . 34 LYS HD2 H 1.667 0.02 1 338 . 34 LYS HD3 H 1.667 0.02 1 339 . 34 LYS HE2 H 2.995 0.02 1 340 . 34 LYS HE3 H 2.995 0.02 1 341 . 34 LYS C C 177.731 0.2 1 342 . 34 LYS CA C 59.79 0.2 1 343 . 34 LYS CB C 31.848 0.2 1 344 . 34 LYS CG C 24.981 0.2 1 345 . 34 LYS CD C 29.037 0.2 1 346 . 34 LYS CE C 41.888 0.2 1 347 . 34 LYS N N 115.181 0.2 1 348 . 35 ASP H H 7.265 0.02 1 349 . 35 ASP HA H 4.377 0.02 1 350 . 35 ASP HB2 H 2.791 0.02 2 351 . 35 ASP HB3 H 2.908 0.02 2 352 . 35 ASP C C 178.545 0.2 1 353 . 35 ASP CA C 56.947 0.2 1 354 . 35 ASP CB C 40.497 0.2 1 355 . 35 ASP N N 118.721 0.2 1 356 . 36 VAL H H 8.111 0.02 1 357 . 36 VAL HA H 3.4 0.02 1 358 . 36 VAL HB H 2.031 0.02 1 359 . 36 VAL HG1 H 0.934 0.02 1 360 . 36 VAL HG2 H 0.75 0.02 1 361 . 36 VAL C C 179.241 0.2 1 362 . 36 VAL CA C 66.773 0.2 1 363 . 36 VAL CB C 31.974 0.2 1 364 . 36 VAL CG1 C 23.285 0.2 1 365 . 36 VAL CG2 C 24.207 0.2 1 366 . 36 VAL N N 120.935 0.2 1 367 . 37 LEU H H 8.363 0.02 1 368 . 37 LEU HA H 3.88 0.02 1 369 . 37 LEU HB2 H 1.884 0.02 1 370 . 37 LEU HB3 H 1.352 0.02 1 371 . 37 LEU HG H 0.749 0.02 1 372 . 37 LEU HD2 H 0.614 0.02 1 373 . 37 LEU C C 177.716 0.2 1 374 . 37 LEU CA C 58.538 0.2 1 375 . 37 LEU CB C 41.227 0.2 1 376 . 37 LEU CG C 25.819 0.2 1 377 . 37 LEU CD2 C 24.551 0.2 1 378 . 37 LEU N N 118.048 0.2 1 379 . 38 ASP H H 7.846 0.02 1 380 . 38 ASP HA H 4.194 0.02 1 381 . 38 ASP HB2 H 2.698 0.02 2 382 . 38 ASP HB3 H 2.894 0.02 2 383 . 38 ASP C C 178.816 0.2 1 384 . 38 ASP CA C 57.345 0.2 1 385 . 38 ASP CB C 39.96 0.2 1 386 . 38 ASP N N 117.757 0.2 1 387 . 39 ASP H H 8.119 0.02 1 388 . 39 ASP HA H 4.467 0.02 1 389 . 39 ASP HB2 H 2.886 0.02 2 390 . 39 ASP HB3 H 2.771 0.02 2 391 . 39 ASP C C 179.275 0.2 1 392 . 39 ASP CA C 57.036 0.2 1 393 . 39 ASP CB C 42.128 0.2 1 394 . 39 ASP N N 122.509 0.2 1 395 . 40 LEU H H 8.219 0.02 1 396 . 40 LEU HA H 4.224 0.02 1 397 . 40 LEU HB2 H 1.767 0.02 1 398 . 40 LEU HB3 H 1.515 0.02 1 399 . 40 LEU HG H 2.108 0.02 1 400 . 40 LEU HD1 H 0.942 0.02 1 401 . 40 LEU HD2 H 0.97 0.02 1 402 . 40 LEU C C 178.13 0.2 1 403 . 40 LEU CA C 55.506 0.2 1 404 . 40 LEU CB C 42.531 0.2 1 405 . 40 LEU CG C 26.784 0.2 1 406 . 40 LEU CD1 C 26.784 0.2 1 407 . 40 LEU CD2 C 22.766 0.2 1 408 . 40 LEU N N 116.411 0.2 1 409 . 41 GLY H H 7.774 0.02 1 410 . 41 GLY HA2 H 4.104 0.02 1 411 . 41 GLY HA3 H 3.655 0.02 1 412 . 41 GLY C C 177.52 0.2 1 413 . 41 GLY CA C 45.446 0.2 1 414 . 41 GLY N N 106.126 0.2 1 415 . 42 LEU H H 7.509 0.02 1 416 . 42 LEU HA H 4.363 0.02 1 417 . 42 LEU HB2 H 1.228 0.02 1 418 . 42 LEU HB3 H 1.228 0.02 1 419 . 42 LEU HG H 1.049 0.02 1 420 . 42 LEU HD1 H 0.455 0.02 1 421 . 42 LEU HD2 H 0.309 0.02 1 422 . 42 LEU C C 174.426 0.2 1 423 . 42 LEU CA C 53.668 0.2 1 424 . 42 LEU CB C 40.838 0.2 1 425 . 42 LEU CG C 27.186 0.2 1 426 . 42 LEU CD1 C 24.444 0.2 1 427 . 42 LEU CD2 C 24.663 0.2 1 428 . 42 LEU N N 122.392 0.2 1 429 . 43 LYS HA H 4.22 0.02 1 430 . 43 LYS HB2 H 1.677 0.02 2 431 . 43 LYS HB3 H 1.915 0.02 2 432 . 43 LYS HG2 H 1.306 0.02 2 433 . 43 LYS HG3 H 1.38 0.02 2 434 . 43 LYS HD2 H 1.614 0.02 1 435 . 43 LYS HD3 H 1.614 0.02 1 436 . 43 LYS HE2 H 2.956 0.02 1 437 . 43 LYS HE3 H 2.956 0.02 1 438 . 43 LYS CA C 56.554 0.2 1 439 . 43 LYS CB C 33.555 0.2 1 440 . 43 LYS CG C 25.101 0.2 1 441 . 43 LYS CD C 28.737 0.2 1 442 . 43 LYS CE C 42.1 0.2 1 443 . 44 ARG H H 7.717 0.02 1 444 . 44 ARG HA H 4.35 0.02 1 445 . 44 ARG HB2 H 2.088 0.02 1 446 . 44 ARG HB3 H 2.297 0.02 1 447 . 44 ARG HG2 H 1.771 0.02 1 448 . 44 ARG HG3 H 1.771 0.02 1 449 . 44 ARG HD2 H 3.323 0.02 1 450 . 44 ARG HD3 H 3.323 0.02 1 451 . 44 ARG C C 177.098 0.2 1 452 . 44 ARG CA C 56.63 0.2 1 453 . 44 ARG CB C 33.115 0.2 1 454 . 44 ARG CG C 28.596 0.2 1 455 . 44 ARG CD C 43.965 0.2 1 456 . 44 ARG N N 119.694 0.2 1 457 . 45 TYR HA H 3.924 0.02 1 458 . 45 TYR HB2 H 3.027 0.02 2 459 . 45 TYR HB3 H 3.162 0.02 2 460 . 45 TYR HD1 H 7.168 0.02 1 461 . 45 TYR HD2 H 7.168 0.02 1 462 . 45 TYR HE1 H 6.849 0.02 1 463 . 45 TYR HE2 H 6.849 0.02 1 464 . 45 TYR CA C 61.752 0.2 1 465 . 45 TYR CB C 38.05 0.2 1 466 . 45 TYR CD1 C 133.444 0.2 1 467 . 45 TYR CD2 C 133.444 0.2 1 468 . 45 TYR CE1 C 118.352 0.2 1 469 . 45 TYR CE2 C 118.352 0.2 1 470 . 46 CYS H H 7.277 0.02 1 471 . 46 CYS HA H 4.019 0.02 1 472 . 46 CYS HB2 H 2.68 0.02 2 473 . 46 CYS HB3 H 2.723 0.02 2 474 . 46 CYS C C 177.431 0.2 1 475 . 46 CYS CA C 63.262 0.2 1 476 . 46 CYS CB C 30.503 0.2 1 477 . 46 CYS N N 129.001 0.2 1 478 . 47 CYS H H 7.632 0.02 1 479 . 47 CYS HA H 3.546 0.02 1 480 . 47 CYS HB2 H 1.604 0.02 1 481 . 47 CYS HB3 H 1.802 0.02 1 482 . 47 CYS C C 177.922 0.2 1 483 . 47 CYS CA C 59.855 0.2 1 484 . 47 CYS CB C 31.403 0.2 1 485 . 47 CYS N N 116.668 0.2 1 486 . 48 ARG H H 7.632 0.02 1 487 . 48 ARG HA H 3.546 0.02 1 488 . 48 ARG HB2 H 1.604 0.02 1 489 . 48 ARG HB3 H 1.802 0.02 1 490 . 48 ARG HG2 H 1.123 0.02 2 491 . 48 ARG HG3 H 1.67 0.02 2 492 . 48 ARG HD2 H 3.021 0.02 1 493 . 48 ARG HD3 H 3.021 0.02 1 494 . 48 ARG C C 177.922 0.2 1 495 . 48 ARG CA C 59.855 0.2 1 496 . 48 ARG CB C 31.403 0.2 1 497 . 48 ARG CG C 29.758 0.2 1 498 . 48 ARG CD C 44.72 0.2 1 499 . 48 ARG N N 116.668 0.2 1 500 . 49 ARG H H 8.021 0.02 1 501 . 49 ARG HA H 3.805 0.02 1 502 . 49 ARG HB2 H 1.788 0.02 1 503 . 49 ARG HB3 H 1.679 0.02 1 504 . 49 ARG HG2 H 1.56 0.02 1 505 . 49 ARG HG3 H 1.481 0.02 1 506 . 49 ARG HD2 H 3.048 0.02 1 507 . 49 ARG HD3 H 3.048 0.02 1 508 . 49 ARG C C 177.864 0.2 1 509 . 49 ARG CA C 58.568 0.2 1 510 . 49 ARG CB C 29.282 0.2 1 511 . 49 ARG CG C 26.604 0.2 1 512 . 49 ARG CD C 43.007 0.2 1 513 . 49 ARG N N 116.891 0.2 1 514 . 50 MET H H 7.785 0.02 1 515 . 50 MET HA H 4.204 0.02 1 516 . 50 MET HB2 H 2.146 0.02 2 517 . 50 MET HB3 H 2.398 0.02 2 518 . 50 MET HG2 H 2.555 0.02 2 519 . 50 MET HG3 H 2.701 0.02 2 520 . 50 MET HE H 1.978 0.02 1 521 . 50 MET C C 178.994 0.2 1 522 . 50 MET CA C 57.709 0.2 1 523 . 50 MET CB C 31.249 0.2 1 524 . 50 MET CG C 32.552 0.2 1 525 . 50 MET CE C 17.184 0.2 1 526 . 50 MET N N 118.712 0.2 1 527 . 51 LEU H H 7.499 0.02 1 528 . 51 LEU HA H 3.892 0.02 1 529 . 51 LEU HB2 H 0.924 0.02 1 530 . 51 LEU HB3 H 0.924 0.02 1 531 . 51 LEU HG H 1.354 0.02 1 532 . 51 LEU HD1 H 0.525 0.02 1 533 . 51 LEU HD2 H 0.394 0.02 1 534 . 51 LEU C C 177.803 0.2 1 535 . 51 LEU CA C 58.36 0.2 1 536 . 51 LEU CB C 41.044 0.2 1 537 . 51 LEU CG C 28.524 0.2 1 538 . 51 LEU CD1 C 25.35 0.2 1 539 . 51 LEU CD2 C 24.192 0.2 1 540 . 51 LEU N N 119.589 0.2 1 541 . 52 ILE H H 8.163 0.02 1 542 . 52 ILE HA H 3.714 0.02 1 543 . 52 ILE HB H 1.68 0.02 1 544 . 52 ILE HG12 H 1.088 0.02 2 545 . 52 ILE HG13 H 1.589 0.02 2 546 . 52 ILE HG2 H 0.848 0.02 1 547 . 52 ILE HD1 H 0.694 0.02 1 548 . 52 ILE C C 178.282 0.2 1 549 . 52 ILE CA C 64.514 0.2 1 550 . 52 ILE CB C 38.601 0.2 1 551 . 52 ILE CG1 C 28.767 0.2 1 552 . 52 ILE CG2 C 17.245 0.2 1 553 . 52 ILE CD1 C 13.365 0.2 1 554 . 52 ILE N N 118.294 0.2 1 555 . 53 SER H H 8.022 0.02 1 556 . 53 SER HA H 4.305 0.02 1 557 . 53 SER HB2 H 3.914 0.02 1 558 . 53 SER HB3 H 3.914 0.02 1 559 . 53 SER C C 178.288 0.2 1 560 . 53 SER CA C 60.183 0.2 1 561 . 53 SER CB C 63.551 0.2 1 562 . 53 SER N N 112.854 0.2 1 563 . 54 HIS H H 7.707 0.02 1 564 . 54 HIS HA H 4.429 0.02 1 565 . 54 HIS HB2 H 3.095 0.02 1 566 . 54 HIS HB3 H 3.186 0.02 1 567 . 54 HIS HD2 H 7.062 0.02 1 568 . 54 HIS HE1 H 7.857 0.02 1 569 . 54 HIS C C 175.216 0.2 1 570 . 54 HIS CA C 58.535 0.2 1 571 . 54 HIS CB C 30.806 0.2 1 572 . 54 HIS CD2 C 120.12 0.2 1 573 . 54 HIS CE1 C 138.288 0.2 1 574 . 54 HIS N N 120.198 0.2 1 575 . 54 HIS ND1 N 182.285 0.2 1 576 . 54 HIS NE2 N 203.09 0.2 1 577 . 55 VAL H H 7.607 0.02 1 578 . 55 VAL HA H 3.628 0.02 1 579 . 55 VAL HB H 1.968 0.02 1 580 . 55 VAL HG1 H 0.741 0.02 1 581 . 55 VAL HG2 H 0.796 0.02 1 582 . 55 VAL C C 175.811 0.2 1 583 . 55 VAL CA C 62.785 0.2 1 584 . 55 VAL CB C 32.28 0.2 1 585 . 55 VAL CG1 C 21.151 0.2 1 586 . 55 VAL CG2 C 21.207 0.2 1 587 . 55 VAL N N 118.268 0.2 1 588 . 56 GLU H H 8.02 0.02 1 589 . 56 GLU HA H 4.202 0.02 1 590 . 56 GLU HB2 H 1.92 0.02 1 591 . 56 GLU HB3 H 1.92 0.02 1 592 . 56 GLU HG2 H 2.182 0.02 2 593 . 56 GLU HG3 H 2.26 0.02 2 594 . 56 GLU C C 176.083 0.2 1 595 . 56 GLU CA C 57.067 0.2 1 596 . 56 GLU CB C 30.258 0.2 1 597 . 56 GLU CG C 36.428 0.2 1 598 . 56 GLU N N 121.73 0.2 1 599 . 57 THR H H 7.704 0.02 1 600 . 57 THR HA H 4.298 0.02 1 601 . 57 THR HB H 4.206 0.02 1 602 . 57 THR HG2 H 1.087 0.02 1 603 . 57 THR C C 176.497 0.2 1 604 . 57 THR CA C 61.466 0.2 1 605 . 57 THR CB C 69.827 0.2 1 606 . 57 THR CG2 C 21.466 0.2 1 607 . 57 THR N N 111.971 0.2 1 608 . 58 TRP H H 7.597 0.02 1 609 . 58 TRP HA H 4.471 0.02 1 610 . 58 TRP HB2 H 3.232 0.02 1 611 . 58 TRP HB3 H 3.232 0.02 1 612 . 58 TRP HD1 H 7.093 0.02 1 613 . 58 TRP HE1 H 10.04 0.02 1 614 . 58 TRP HE3 H 7.632 0.02 1 615 . 58 TRP HZ2 H 7.4 0.02 1 616 . 58 TRP HZ3 H 7.057 0.02 1 617 . 58 TRP HH2 H 7.109 0.02 1 618 . 58 TRP C C 173.434 0.2 1 619 . 58 TRP CA C 58.552 0.2 1 620 . 58 TRP CB C 30.075 0.2 1 621 . 58 TRP CD1 C 126.543 0.2 1 622 . 58 TRP CE3 C 121.161 0.2 1 623 . 58 TRP CZ2 C 114.306 0.2 1 624 . 58 TRP N N 128.647 0.2 1 625 . 58 TRP NE1 N 128.562 0.2 1 stop_ save_