data_15870 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The domain features of the peripheral stalk subunit H of the methanogenic A1AO ATP synthase and the NMR solution structure of H1-47 ; _BMRB_accession_number 15870 _BMRB_flat_file_name bmr15870.str _Entry_type original _Submission_date 2008-07-09 _Accession_date 2008-07-09 _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 Biukovic Goran . . 2 Gayen Shovanlal . . 3 Pervushin Konstantin . . 4 Gruber Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 278 "13C chemical shifts" 160 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-07-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Domain features of the peripheral stalk subunit H of the methanogenic A1AO ATP synthase and the NMR solution structure of H(1-47).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19580766 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Biukovic Goran . . 2 Gayen Shovanlal . . 3 Pervushin Konstantin . . 4 Gruber Gerhard . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical journal' _Journal_volume 97 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 286 _Page_last 294 _Year 2009 _Details . loop_ _Keyword 'archaeal ATPase' 'F1FO ATP synthase' 'Methanocaldococcus jannaschii' 'nuclear magnetic resonance' 'V1VO ATPase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name H1-47_subunit_A_ATP_synthase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label H1-47_subunit_A_ATP_synthase $H1-47_subunit_A_ATP_synthase 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_H1-47_subunit_A_ATP_synthase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H1-47_subunit_A_ATP_synthase _Molecular_mass 5208.114 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; MGVSVMEAIKEVKLAEEQAV KEIEEAKNRAEQIKAEAIEE AKKLIAC ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 VAL 4 SER 5 VAL 6 MET 7 GLU 8 ALA 9 ILE 10 LYS 11 GLU 12 VAL 13 LYS 14 LEU 15 ALA 16 GLU 17 GLU 18 GLN 19 ALA 20 VAL 21 LYS 22 GLU 23 ILE 24 GLU 25 GLU 26 ALA 27 LYS 28 ASN 29 ARG 30 ALA 31 GLU 32 GLN 33 ILE 34 LYS 35 ALA 36 GLU 37 ALA 38 ILE 39 GLU 40 GLU 41 ALA 42 LYS 43 LYS 44 LEU 45 ILE 46 ALA 47 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2K6I "The Domain Features Of The Peripheral Stalk Subunit H Of The Methanogenic A1ao Atp Synthase And The Nmr Solution Structure Of H" 100.00 56 100.00 100.00 8.83e-20 GB AAB98215 "hypothetical protein MJ_0223 [Methanocaldococcus jannaschii DSM 2661]" 97.87 104 97.83 97.83 1.07e-16 SP Q57676 "RecName: Full=Uncharacterized protein MJ0223" 97.87 104 97.83 97.83 1.07e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $H1-47_subunit_A_ATP_synthase 'Methanococcus jannaschii' 2190 Archaea . Methanococcus jannaschii 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 $H1-47_subunit_A_ATP_synthase 'recombinant technology' . E. coli Bl21 'pET9d1-His3 vector' 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 $H1-47_subunit_A_ATP_synthase '0.5 - 1' mM '[U-99% 13C; U-99% 15N]' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard 'University of California, San Francisco, CA' . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details 'Sparky is a graphical NMR assignment and integration program for proteins, nucleic acids, and other polymers' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'torsional angle calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Bruker Avance 600 MHz equipped with 5 mm triple resonance single axis gradient probe and a cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_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_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'sample was prepared in 90% H20, 10% D20 containing 25 mM Sodium phosphate buffer, pH 6.5, 0.1% NaN3' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 288 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name H1-47_subunit_A_ATP_synthase _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 H H 8.769 0.020 1 2 1 1 MET HA H 4.510 0.400 1 3 1 1 MET HB2 H 2.075 0.020 2 4 1 1 MET HB3 H 2.075 0.020 2 5 1 1 MET HG2 H 2.612 0.020 2 6 1 1 MET HG3 H 2.612 0.020 2 7 1 1 MET CA C 55.680 0.400 1 8 1 1 MET CB C 33.310 0.400 1 9 1 1 MET CG C 32.450 0.400 1 10 1 1 MET N N 120.926 0.400 1 11 2 2 GLY H H 8.502 0.020 1 12 2 2 GLY HA2 H 3.979 0.020 2 13 2 2 GLY HA3 H 3.979 0.020 2 14 2 2 GLY CA C 45.600 0.020 1 15 2 2 GLY N N 110.343 0.400 1 16 3 3 VAL H H 8.040 0.020 1 17 3 3 VAL HA H 4.168 0.020 1 18 3 3 VAL HB H 2.076 0.020 1 19 3 3 VAL HG1 H 0.918 0.020 2 20 3 3 VAL HG2 H 0.918 0.020 2 21 3 3 VAL CA C 62.380 0.400 1 22 3 3 VAL CB C 33.210 0.400 1 23 3 3 VAL CG1 C 21.390 0.400 2 24 3 3 VAL CG2 C 21.390 0.400 2 25 3 3 VAL N N 119.136 0.400 1 26 4 4 SER H H 8.549 0.020 1 27 4 4 SER HA H 4.482 0.020 1 28 4 4 SER HB2 H 3.878 0.020 2 29 4 4 SER HB3 H 3.878 0.020 2 30 4 4 SER CA C 58.470 0.400 1 31 4 4 SER CB C 64.880 0.400 1 32 4 4 SER N N 120.034 0.400 1 33 5 5 VAL H H 8.304 0.020 1 34 5 5 VAL HA H 4.070 0.020 1 35 5 5 VAL HB H 2.090 0.020 1 36 5 5 VAL HG1 H 0.943 0.020 2 37 5 5 VAL HG2 H 0.943 0.020 2 38 5 5 VAL CA C 63.230 0.400 1 39 5 5 VAL CB C 32.770 0.400 1 40 5 5 VAL CG1 C 21.370 0.400 2 41 5 5 VAL CG2 C 21.370 0.400 2 42 5 5 VAL N N 122.497 0.400 1 43 6 6 MET H H 8.407 0.020 1 44 6 6 MET HA H 4.428 0.020 1 45 6 6 MET HB2 H 2.052 0.020 2 46 6 6 MET HB3 H 2.052 0.020 2 47 6 6 MET HG2 H 2.555 0.020 2 48 6 6 MET HG3 H 2.555 0.020 2 49 6 6 MET CA C 56.170 0.400 1 50 6 6 MET CB C 33.270 0.400 1 51 6 6 MET CG C 32.750 0.400 1 52 6 6 MET N N 122.782 0.400 1 53 7 7 GLU H H 8.350 0.020 1 54 7 7 GLU HA H 4.204 0.020 1 55 7 7 GLU HB2 H 2.001 0.020 2 56 7 7 GLU HB3 H 2.001 0.020 2 57 7 7 GLU HG2 H 2.288 0.020 2 58 7 7 GLU HG3 H 2.288 0.020 2 59 7 7 GLU CA C 57.280 0.400 1 60 7 7 GLU CB C 30.730 0.400 1 61 7 7 GLU CG C 36.570 0.400 1 62 7 7 GLU N N 122.264 0.400 1 63 8 8 ALA H H 8.334 0.020 1 64 8 8 ALA HA H 4.267 0.020 1 65 8 8 ALA HB H 1.397 0.020 1 66 8 8 ALA CA C 53.180 0.400 1 67 8 8 ALA CB C 19.19 0.400 1 68 8 8 ALA N N 125.161 0.400 1 69 9 9 ILE H H 8.149 0.020 1 70 9 9 ILE HA H 4.048 0.020 1 71 9 9 ILE HB H 1.873 0.020 1 72 9 9 ILE HD1 H 0.902 0.020 1 73 9 9 ILE HG12 H 1.539 0.020 2 74 9 9 ILE HG13 H 1.539 0.020 2 75 9 9 ILE HG2 H 1.222 0.020 1 76 9 9 ILE CA C 62.030 0.400 1 77 9 9 ILE CB C 38.690 0.400 1 78 9 9 ILE CD1 C 13.200 0.400 1 79 9 9 ILE CG1 C 28.240 0.400 1 80 9 9 ILE CG2 C 17.830 0.400 1 81 9 9 ILE N N 120.286 0.400 1 82 10 10 LYS H H 8.282 0.020 1 83 10 10 LYS HA H 4.233 0.020 1 84 10 10 LYS HB2 H 1.829 0.020 2 85 10 10 LYS HB3 H 1.829 0.020 2 86 10 10 LYS HD2 H 1.506 0.020 2 87 10 10 LYS HD3 H 1.506 0.020 2 88 10 10 LYS HE2 H 2.992 0.020 2 89 10 10 LYS HE3 H 2.992 0.020 2 90 10 10 LYS HG2 H 1.416 0.020 2 91 10 10 LYS HG3 H 1.416 0.020 2 92 10 10 LYS CA C 57.250 0.400 1 93 10 10 LYS CB C 33.240 0.400 1 94 10 10 LYS CD C 29.470 0.400 1 95 10 10 LYS CE C 42.330 0.400 1 96 10 10 LYS CG C 25.070 0.400 1 97 10 10 LYS N N 125.057 0.400 1 98 11 11 GLU H H 8.394 0.020 1 99 11 11 GLU HA H 4.217 0.020 1 100 11 11 GLU HB2 H 2.002 0.020 2 101 11 11 GLU HB3 H 2.002 0.020 2 102 11 11 GLU HG2 H 2.282 0.020 2 103 11 11 GLU HG3 H 2.282 0.020 2 104 11 11 GLU CA C 57.540 0.400 1 105 11 11 GLU CB C 30.700 0.400 1 106 11 11 GLU CG C 36.590 0.400 1 107 11 11 GLU N N 122.003 0.400 1 108 12 12 VAL H H 8.220 0.020 1 109 12 12 VAL HA H 3.988 0.020 1 110 12 12 VAL HB H 2.081 0.020 1 111 12 12 VAL HG1 H 0.956 0.020 2 112 12 12 VAL HG2 H 0.956 0.020 2 113 12 12 VAL CA C 63.720 0.400 1 114 12 12 VAL CB C 32.680 0.400 1 115 12 12 VAL CG1 C 21.660 0.400 2 116 12 12 VAL CG2 C 21.660 0.400 2 117 12 12 VAL N N 122.828 0.400 1 118 13 13 LYS H H 8.385 0.020 1 119 13 13 LYS HA H 4.316 0.020 1 120 13 13 LYS HB2 H 1.815 0.020 2 121 13 13 LYS HB3 H 1.815 0.020 2 122 13 13 LYS HD2 H 1.670 0.020 2 123 13 13 LYS HD3 H 1.670 0.020 2 124 13 13 LYS HG2 H 1.455 0.020 2 125 13 13 LYS HG3 H 1.455 0.020 2 126 13 13 LYS CA C 56.990 0.400 1 127 13 13 LYS CB C 33.030 0.400 1 128 13 13 LYS CD C 29.300 0.400 1 129 13 13 LYS CE C 42.280 0.400 1 130 13 13 LYS CG C 25.060 0.400 1 131 13 13 LYS N N 124.784 0.400 1 132 14 14 LEU H H 8.360 0.020 1 133 14 14 LEU HA H 4.272 0.020 1 134 14 14 LEU HB2 H 1.672 0.020 2 135 14 14 LEU HB3 H 1.672 0.020 2 136 14 14 LEU HD1 H 0.906 0.020 2 137 14 14 LEU HD2 H 0.906 0.020 2 138 14 14 LEU CA C 56.450 0.400 1 139 14 14 LEU CB C 42.510 0.400 1 140 14 14 LEU CD1 C 25.200 0.400 2 141 14 14 LEU CD2 C 23.680 0.400 2 142 14 14 LEU CG C 27.470 0.400 1 143 14 14 LEU N N 123.256 0.400 1 144 15 15 ALA H H 8.301 0.020 1 145 15 15 ALA HA H 4.261 0.020 1 146 15 15 ALA HB H 1.450 0.020 1 147 15 15 ALA CA C 53.810 0.400 1 148 15 15 ALA CB C 18.960 0.400 1 149 15 15 ALA N N 124.067 0.400 1 150 16 16 GLU H H 8.441 0.020 1 151 16 16 GLU HA H 4.195 0.020 1 152 16 16 GLU HB2 H 2.077 0.020 2 153 16 16 GLU HB3 H 2.077 0.020 2 154 16 16 GLU HG2 H 2.261 0.020 2 155 16 16 GLU HG3 H 2.390 0.020 2 156 16 16 GLU CA C 58.190 0.400 1 157 16 16 GLU CB C 30.360 0.400 1 158 16 16 GLU CG C 36.730 0.400 1 159 16 16 GLU N N 120.401 0.400 1 160 17 17 GLU H H 8.393 0.020 1 161 17 17 GLU HA H 4.168 0.020 1 162 17 17 GLU HB2 H 2.080 0.020 2 163 17 17 GLU HB3 H 2.080 0.020 2 164 17 17 GLU HG2 H 2.275 0.020 2 165 17 17 GLU HG3 H 2.406 0.020 2 166 17 17 GLU CA C 58.270 0.400 1 167 17 17 GLU CB C 30.340 0.400 1 168 17 17 GLU CG C 36.820 0.400 1 169 17 17 GLU N N 120.884 0.400 1 170 18 18 GLN H H 8.353 0.020 1 171 18 18 GLN HA H 4.170 0.020 1 172 18 18 GLN HB2 H 2.100 0.020 2 173 18 18 GLN HB3 H 2.100 0.020 2 174 18 18 GLN HE21 H 7.747 0.020 2 175 18 18 GLN HE22 H 6.944 0.020 2 176 18 18 GLN HG2 H 2.414 0.020 2 177 18 18 GLN HG3 H 2.414 0.020 2 178 18 18 GLN CA C 57.410 0.400 1 179 18 18 GLN CB C 29.080 0.400 1 180 18 18 GLN CG C 33.900 0.400 1 181 18 18 GLN N N 120.718 0.400 1 182 18 18 GLN NE2 N 112.900 0.400 1 183 19 19 ALA H H 8.191 0.020 1 184 19 19 ALA HA H 4.272 0.020 1 185 19 19 ALA HB H 1.481 0.020 1 186 19 19 ALA CA C 54.310 0.400 1 187 19 19 ALA CB C 18.820 0.400 1 188 19 19 ALA N N 123.787 0.400 1 189 20 20 VAL H H 8.000 0.020 1 190 20 20 VAL HA H 3.857 0.020 1 191 20 20 VAL HB H 2.128 0.020 1 192 20 20 VAL HG1 H 1.027 0.020 2 193 20 20 VAL HG2 H 1.027 0.020 2 194 20 20 VAL CA C 64.950 0.400 1 195 20 20 VAL CB C 32.620 0.400 1 196 20 20 VAL CG1 C 22.180 0.400 2 197 20 20 VAL CG2 C 22.180 0.400 2 198 20 20 VAL N N 118.988 0.400 1 199 21 21 LYS H H 8.117 0.020 1 200 21 21 LYS HA H 4.197 0.020 1 201 21 21 LYS HB2 H 1.895 0.020 2 202 21 21 LYS HB3 H 1.895 0.020 2 203 21 21 LYS HD2 H 1.711 0.020 2 204 21 21 LYS HD3 H 1.711 0.020 2 205 21 21 LYS HE2 H 2.997 0.020 2 206 21 21 LYS HE3 H 2.997 0.020 2 207 21 21 LYS HG2 H 1.476 0.020 2 208 21 21 LYS HG3 H 1.476 0.020 2 209 21 21 LYS CA C 58.390 0.400 1 210 21 21 LYS CB C 32.910 0.400 1 211 21 21 LYS CD C 29.530 0.400 1 212 21 21 LYS CE C 42.420 0.400 1 213 21 21 LYS CG C 25.070 0.400 1 214 21 21 LYS N N 123.022 0.400 1 215 22 22 GLU H H 8.308 0.020 1 216 22 22 GLU HA H 4.173 0.020 1 217 22 22 GLU HB2 H 2.088 0.020 2 218 22 22 GLU HB3 H 2.088 0.020 2 219 22 22 GLU HG2 H 2.290 0.020 2 220 22 22 GLU HG3 H 2.417 0.020 2 221 22 22 GLU CA C 58.720 0.400 1 222 22 22 GLU CB C 29.900 0.400 1 223 22 22 GLU CG C 36.730 0.400 1 224 22 22 GLU N N 120.162 0.400 1 225 23 23 ILE H H 7.994 0.020 1 226 23 23 ILE HA H 3.931 0.020 1 227 23 23 ILE HB H 2.001 0.020 1 228 23 23 ILE HD1 H 0.930 0.020 1 229 23 23 ILE HG12 H 1.678 0.020 2 230 23 23 ILE HG13 H 1.678 0.020 2 231 23 23 ILE HG2 H 1.209 0.020 1 232 23 23 ILE CA C 63.670 0.400 1 233 23 23 ILE CB C 38.420 0.400 1 234 23 23 ILE CD1 C 13.132 0.400 1 235 23 23 ILE CG1 C 28.590 0.400 1 236 23 23 ILE CG2 C 17.660 0.400 1 237 23 23 ILE N N 121.937 0.400 1 238 24 24 GLU H H 8.261 0.020 1 239 24 24 GLU HA H 4.131 0.020 1 240 24 24 GLU HB2 H 2.094 0.020 2 241 24 24 GLU HB3 H 2.094 0.020 2 242 24 24 GLU HG2 H 2.320 0.020 2 243 24 24 GLU HG3 H 2.320 0.020 2 244 24 24 GLU CA C 58.680 0.400 1 245 24 24 GLU CB C 29.970 0.400 1 246 24 24 GLU CG C 36.360 0.400 1 247 24 24 GLU N N 122.682 0.400 1 248 25 25 GLU H H 8.537 0.020 1 249 25 25 GLU HA H 4.140 0.020 1 250 25 25 GLU HB2 H 2.094 0.020 2 251 25 25 GLU HB3 H 2.094 0.020 2 252 25 25 GLU HG2 H 2.320 0.020 2 253 25 25 GLU HG3 H 2.320 0.020 2 254 25 25 GLU CA C 58.780 0.400 1 255 25 25 GLU CB C 29.970 0.400 1 256 25 25 GLU CG C 36.620 0.400 1 257 25 25 GLU N N 120.605 0.400 1 258 26 26 ALA H H 8.129 0.020 1 259 26 26 ALA HA H 4.166 0.020 1 260 26 26 ALA HB H 1.516 0.020 1 261 26 26 ALA CA C 55.230 0.400 1 262 26 26 ALA CB C 18.470 0.400 1 263 26 26 ALA N N 122.943 0.400 1 264 27 27 LYS H H 8.120 0.020 1 265 27 27 LYS HA H 4.175 0.020 1 266 27 27 LYS HB2 H 1.926 0.020 2 267 27 27 LYS HB3 H 1.926 0.020 2 268 27 27 LYS HD2 H 1.540 0.020 2 269 27 27 LYS HD3 H 1.540 0.020 2 270 27 27 LYS HE2 H 2.962 0.020 2 271 27 27 LYS HE3 H 2.962 0.020 2 272 27 27 LYS HG2 H 1.417 0.020 2 273 27 27 LYS HG3 H 1.417 0.020 2 274 27 27 LYS CA C 58.830 0.400 1 275 27 27 LYS CB C 32.610 0.400 1 276 27 27 LYS CD C 29.650 0.400 1 277 27 27 LYS CE C 42.310 0.400 1 278 27 27 LYS CG C 25.200 0.400 1 279 27 27 LYS N N 120.716 0.400 1 280 28 28 ASN H H 8.310 0.020 1 281 28 28 ASN HA H 4.575 0.020 1 282 28 28 ASN HB2 H 2.887 0.020 2 283 28 28 ASN HB3 H 2.887 0.020 2 284 28 28 ASN HD21 H 7.736 0.020 2 285 28 28 ASN HD22 H 6.953 0.020 2 286 28 28 ASN CA C 55.350 0.400 1 287 28 28 ASN CB C 38.420 0.400 1 288 28 28 ASN N N 118.724 0.400 1 289 28 28 ASN ND2 N 112.900 0.400 1 290 29 29 ARG H H 8.301 0.020 1 291 29 29 ARG HA H 4.191 0.020 1 292 29 29 ARG HB2 H 1.927 0.020 2 293 29 29 ARG HB3 H 1.927 0.020 2 294 29 29 ARG HD2 H 3.243 0.020 2 295 29 29 ARG HD3 H 3.243 0.020 2 296 29 29 ARG HG2 H 1.754 0.020 2 297 29 29 ARG HG3 H 1.703 0.020 2 298 29 29 ARG CA C 58.390 0.400 1 299 29 29 ARG CB C 30.510 0.400 1 300 29 29 ARG CD C 43.420 0.400 1 301 29 29 ARG CG C 27.530 0.400 1 302 30 30 ALA H H 8.110 0.020 1 303 30 30 ALA HA H 4.175 0.020 1 304 30 30 ALA HB H 1.522 0.020 1 305 30 30 ALA CA C 55.230 0.400 1 306 30 30 ALA CB C 18.560 0.400 1 307 30 30 ALA N N 122.173 0.400 1 308 31 31 GLU H H 8.230 0.020 1 309 31 31 GLU HA H 4.160 0.020 1 310 31 31 GLU HB2 H 2.113 0.020 2 311 31 31 GLU HB3 H 2.113 0.020 2 312 31 31 GLU HG2 H 2.375 0.020 2 313 31 31 GLU HG3 H 2.375 0.020 2 314 31 31 GLU CA C 58.380 0.400 1 315 31 31 GLU CB C 29.830 0.400 1 316 31 31 GLU CG C 36.610 0.400 1 317 31 31 GLU N N 118.620 0.400 1 318 32 32 GLN H H 8.160 0.020 1 319 32 32 GLN HA H 4.214 0.020 1 320 32 32 GLN HB2 H 2.163 0.020 2 321 32 32 GLN HB3 H 2.163 0.020 2 322 32 32 GLN HE21 H 7.694 0.020 2 323 32 32 GLN HE22 H 6.895 0.020 2 324 32 32 GLN HG2 H 2.386 0.020 2 325 32 32 GLN HG3 H 2.467 0.020 2 326 32 32 GLN CA C 58.100 0.400 1 327 32 32 GLN CB C 28.880 0.400 1 328 32 32 GLN CG C 33.820 0.400 1 329 32 32 GLN N N 121.642 0.400 1 330 32 32 GLN NE2 N 112.600 0.400 1 331 33 33 ILE H H 8.180 0.020 1 332 33 33 ILE HA H 3.927 0.020 1 333 33 33 ILE HB H 1.891 0.020 1 334 33 33 ILE HD1 H 0.921 0.020 1 335 33 33 ILE HG12 H 1.638 0.020 2 336 33 33 ILE HG13 H 1.638 0.020 2 337 33 33 ILE HG2 H 1.206 0.020 1 338 33 33 ILE CA C 63.620 0.400 1 339 33 33 ILE CB C 38.530 0.400 1 340 33 33 ILE CD1 C 13.310 0.400 1 341 33 33 ILE CG1 C 28.370 0.400 1 342 33 33 ILE CG2 C 17.640 0.400 1 343 33 33 ILE N N 121.132 0.400 1 344 34 34 LYS H H 7.964 0.020 1 345 34 34 LYS HA H 4.186 0.020 1 346 34 34 LYS HB2 H 1.892 0.020 2 347 34 34 LYS HB3 H 1.892 0.020 2 348 34 34 LYS HD2 H 1.537 0.020 2 349 34 34 LYS HD3 H 1.537 0.020 2 350 34 34 LYS HE2 H 2.978 0.020 2 351 34 34 LYS HE3 H 2.978 0.020 2 352 34 34 LYS HG2 H 1.450 0.020 2 353 34 34 LYS HG3 H 1.450 0.020 2 354 34 34 LYS CA C 58.380 0.400 1 355 34 34 LYS CB C 33.120 0.400 1 356 34 34 LYS CD C 29.650 0.400 1 357 34 34 LYS CE C 42.280 0.400 1 358 34 34 LYS CG C 25.250 0.400 1 359 34 34 LYS N N 122.920 0.400 1 360 35 35 ALA H H 8.215 0.020 1 361 35 35 ALA HA H 4.178 0.020 1 362 35 35 ALA HB H 1.509 0.020 1 363 35 35 ALA CA C 54.890 0.400 1 364 35 35 ALA CB C 18.710 0.400 1 365 35 35 ALA N N 123.352 0.400 1 366 36 36 GLU H H 8.434 0.020 1 367 36 36 GLU HA H 4.145 0.020 1 368 36 36 GLU HB2 H 2.075 0.020 2 369 36 36 GLU HB3 H 2.075 0.020 2 370 36 36 GLU HG2 H 2.303 0.020 2 371 36 36 GLU HG3 H 2.466 0.020 2 372 36 36 GLU CA C 58.360 0.400 1 373 36 36 GLU CB C 30.010 0.400 1 374 36 36 GLU CG C 36.800 0.400 1 375 36 36 GLU N N 119.725 0.400 1 376 37 37 ALA H H 8.084 0.020 1 377 37 37 ALA HA H 4.285 0.020 1 378 37 37 ALA HB H 1.507 0.020 1 379 37 37 ALA CA C 54.440 0.400 1 380 37 37 ALA CB C 18.640 0.400 1 381 37 37 ALA N N 123.710 0.400 1 382 38 38 ILE H H 7.997 0.020 1 383 38 38 ILE HA H 3.953 0.020 1 384 38 38 ILE HB H 1.969 0.020 1 385 38 38 ILE HD1 H 0.914 0.020 1 386 38 38 ILE HG12 H 1.658 0.020 2 387 38 38 ILE HG13 H 1.658 0.020 2 388 38 38 ILE HG2 H 1.203 0.020 1 389 38 38 ILE CA C 63.450 0.400 1 390 38 38 ILE CB C 38.540 0.400 1 391 38 38 ILE CD1 C 13.370 0.400 1 392 38 38 ILE CG1 C 28.030 0.400 1 393 38 38 ILE CG2 C 17.780 0.400 1 394 38 38 ILE N N 120.850 0.400 1 395 39 39 GLU H H 8.100 0.020 1 396 39 39 GLU HA H 4.156 0.020 1 397 39 39 GLU HB2 H 2.071 0.020 2 398 39 39 GLU HB3 H 2.071 0.020 2 399 39 39 GLU HG2 H 2.317 0.020 2 400 39 39 GLU HG3 H 2.317 0.020 2 401 39 39 GLU CA C 58.230 0.400 1 402 39 39 GLU CB C 29.990 0.400 1 403 39 39 GLU CG C 36.270 0.400 1 404 39 39 GLU N N 122.251 0.400 1 405 40 40 GLU H H 8.435 0.020 1 406 40 40 GLU HA H 4.108 0.020 1 407 40 40 GLU HB2 H 2.065 0.020 2 408 40 40 GLU HB3 H 2.065 0.020 2 409 40 40 GLU HG2 H 2.329 0.020 2 410 40 40 GLU HG3 H 2.329 0.020 2 411 40 40 GLU CA C 58.360 0.400 1 412 40 40 GLU CB C 30.090 0.400 1 413 40 40 GLU CG C 36.330 0.400 1 414 40 40 GLU N N 121.271 0.400 1 415 41 41 ALA H H 8.054 0.020 1 416 41 41 ALA HA H 4.221 0.020 1 417 41 41 ALA HB H 1.483 0.020 1 418 41 41 ALA CA C 54.180 0.400 1 419 41 41 ALA CB C 18.680 0.400 1 420 41 41 ALA N N 122.548 0.400 1 421 42 42 LYS H H 7.924 0.020 1 422 42 42 LYS HA H 4.168 0.020 1 423 42 42 LYS HB2 H 1.878 0.020 2 424 42 42 LYS HB3 H 1.878 0.020 2 425 42 42 LYS HD2 H 1.615 0.020 2 426 42 42 LYS HD3 H 1.615 0.020 2 427 42 42 LYS HE2 H 2.950 0.020 2 428 42 42 LYS HE3 H 2.950 0.020 2 429 42 42 LYS HG2 H 1.467 0.020 2 430 42 42 LYS HG3 H 1.467 0.020 2 431 42 42 LYS CA C 57.910 0.400 1 432 42 42 LYS CB C 33.100 0.400 1 433 42 42 LYS CD C 29.950 0.400 1 434 42 42 LYS CE C 42.370 0.400 1 435 42 42 LYS CG C 25.710 0.400 1 436 42 42 LYS N N 118.809 0.400 1 437 43 43 LYS H H 7.860 0.020 1 438 43 43 LYS HA H 4.203 0.020 1 439 43 43 LYS HB2 H 1.877 0.020 2 440 43 43 LYS HB3 H 1.877 0.020 2 441 43 43 LYS HD2 H 1.731 0.020 2 442 43 43 LYS HD3 H 1.731 0.020 2 443 43 43 LYS HE2 H 2.982 0.020 2 444 43 43 LYS HE3 H 2.982 0.020 2 445 43 43 LYS HG2 H 1.446 0.020 2 446 43 43 LYS HG3 H 1.574 0.020 2 447 43 43 LYS CA C 57.380 0.400 1 448 43 43 LYS CB C 33.140 0.400 1 449 43 43 LYS CD C 29.740 0.400 1 450 43 43 LYS CE C 42.350 0.400 1 451 43 43 LYS CG C 25.410 0.400 1 452 43 43 LYS N N 120.047 0.400 1 453 44 44 LEU H H 7.919 0.020 1 454 44 44 LEU HA H 4.336 0.020 1 455 44 44 LEU HB2 H 1.685 0.020 2 456 44 44 LEU HB3 H 1.685 0.020 2 457 44 44 LEU HD1 H 0.915 0.020 2 458 44 44 LEU HD2 H 0.915 0.020 2 459 44 44 LEU CA C 55.680 0.400 1 460 44 44 LEU CB C 42.510 0.400 1 461 44 44 LEU CD1 C 25.200 0.400 2 462 44 44 LEU CD2 C 23.560 0.400 2 463 44 44 LEU CG C 27.340 0.400 1 464 44 44 LEU N N 121.328 0.400 1 465 45 45 ILE H H 7.880 0.020 1 466 45 45 ILE HA H 4.171 0.020 1 467 45 45 ILE HB H 1.910 0.020 1 468 45 45 ILE HD1 H 0.914 0.020 1 469 45 45 ILE HG12 H 1.514 0.020 2 470 45 45 ILE HG13 H 1.514 0.020 2 471 45 45 ILE HG2 H 1.205 0.020 1 472 45 45 ILE CA C 61.230 0.400 1 473 45 45 ILE CB C 38.880 0.400 1 474 45 45 ILE CD1 C 13.114 0.400 1 475 45 45 ILE CG1 C 28.100 0.400 1 476 45 45 ILE CG2 C 17.850 0.400 1 477 45 45 ILE N N 121.011 0.400 1 478 46 46 ALA H H 8.349 0.020 1 479 46 46 ALA HA H 4.392 0.020 1 480 46 46 ALA HB H 1.423 0.020 1 481 46 46 ALA CA C 52.380 0.400 1 482 46 46 ALA CB C 19.550 0.400 1 483 46 46 ALA N N 129.057 0.400 1 484 47 47 CYS H H 8.043 0.020 1 485 47 47 CYS CA C 59.035 0.400 1 486 47 47 CYS CB C 28.638 0.400 1 487 47 47 CYS N N 123.478 0.400 1 stop_ save_