data_16354 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the N terminal domain of subunit E (E1-52) of A1AO ATP synthase from Methanocaldococcus jannaschii ; _BMRB_accession_number 16354 _BMRB_flat_file_name bmr16354.str _Entry_type original _Submission_date 2009-06-16 _Accession_date 2009-06-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gayen Shovanlal . . 2 Balakrishna Asha . . 3 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" 313 "13C chemical shifts" 155 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-02-03 update BMRB 'complete entry citation' 2009-09-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of the N-terminal domain of subunit E (E1-52) of A1AO ATP synthase from Methanocaldococcus jannaschii.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19760172 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gayen Shovanlal . . 2 Balakrishna Asha M. . 3 Gruber Gerhard . . stop_ _Journal_abbreviation 'J. Bioenerg. Biomembr.' _Journal_name_full 'Journal of bioenergetics and biomembranes' _Journal_volume 41 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 343 _Page_last 348 _Year 2009 _Details . loop_ _Keyword 'A1AO ATP synthase' archaea 'ATP synthase' 'Methanocaldococcus jannaschii' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'A1AO ATP synthase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E subunit' $E(1-52) 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_E(1-52) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E(1-52) _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; MAVKLMGVDKIKSKILDDAK AEANKIISEAEAEKAKILEK AKEEAEKRKAEI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 VAL 4 LYS 5 LEU 6 MET 7 GLY 8 VAL 9 ASP 10 LYS 11 ILE 12 LYS 13 SER 14 LYS 15 ILE 16 LEU 17 ASP 18 ASP 19 ALA 20 LYS 21 ALA 22 GLU 23 ALA 24 ASN 25 LYS 26 ILE 27 ILE 28 SER 29 GLU 30 ALA 31 GLU 32 ALA 33 GLU 34 LYS 35 ALA 36 LYS 37 ILE 38 LEU 39 GLU 40 LYS 41 ALA 42 LYS 43 GLU 44 GLU 45 ALA 46 GLU 47 LYS 48 ARG 49 LYS 50 ALA 51 GLU 52 ILE 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 2KK7 "Nmr Solution Structure Of The N Terminal Domain Of Subunit E (E1-52) Of A1ao Atp Synthase From Methanocaldococcus Jannaschii" 100.00 52 100.00 100.00 6.40e-22 GB AAB98203 "H+-transporting ATP synthase, subunit E (atpE) [Methanocaldococcus jannaschii DSM 2661]" 96.15 206 98.00 100.00 1.27e-18 GB AIJ06424 "V-type ATP synthase subunit E [Methanocaldococcus sp. JH146]" 90.38 203 97.87 100.00 1.26e-16 REF WP_048202497 "ATP synthase subunit E [Methanocaldococcus sp. JH146]" 90.38 203 97.87 100.00 1.26e-16 SP Q57673 "RecName: Full=V-type ATP synthase subunit E; AltName: Full=V-ATPase subunit E" 96.15 206 98.00 100.00 1.27e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E(1-52) '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 $E(1-52) 'recombinant technology' . Escherichia coli Bl21 pET9d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '90% H2O / 10% D2O containing 25 mM NaH2PO4/Na2HPO4/ (pH 6.5) and 0.1% NaN3 in 60 % TFE.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 25 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' TFE 60 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 6.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_DSS _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_ _Experiment_label '3D HNCACB' '3D HNCO' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_DSS _Mol_system_component_name 'E subunit' _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 9.714 0.020 1 2 1 1 MET HA H 4.455 0.020 1 3 1 1 MET HB2 H 2.135 0.020 2 4 1 1 MET HB3 H 2.135 0.020 2 5 1 1 MET HG2 H 2.609 0.020 2 6 1 1 MET HG3 H 2.609 0.020 2 7 1 1 MET C C 177.900 0.400 1 8 1 1 MET CA C 57.020 0.400 1 9 1 1 MET CB C 31.410 0.400 1 10 1 1 MET N N 121.448 0.400 1 11 2 2 ALA H H 7.905 0.020 1 12 2 2 ALA HA H 4.072 0.020 1 13 2 2 ALA HB H 1.506 0.020 1 14 2 2 ALA C C 179.200 0.400 1 15 2 2 ALA CA C 55.420 0.400 1 16 2 2 ALA CB C 17.460 0.400 1 17 2 2 ALA N N 121.462 0.400 1 18 3 3 VAL H H 7.612 0.020 1 19 3 3 VAL HA H 3.722 0.020 1 20 3 3 VAL HB H 2.139 0.020 1 21 3 3 VAL HG1 H 0.962 0.020 2 22 3 3 VAL HG2 H 0.962 0.020 2 23 3 3 VAL C C 179.200 0.400 1 24 3 3 VAL CA C 65.420 0.400 1 25 3 3 VAL CB C 31.260 0.400 1 26 3 3 VAL N N 115.271 0.400 1 27 4 4 LYS H H 7.656 0.020 1 28 4 4 LYS HA H 4.135 0.020 1 29 4 4 LYS HB2 H 1.972 0.020 2 30 4 4 LYS HB3 H 1.972 0.020 2 31 4 4 LYS HD2 H 1.751 0.020 2 32 4 4 LYS HD3 H 1.751 0.020 2 33 4 4 LYS HE2 H 2.978 0.020 2 34 4 4 LYS HE3 H 2.978 0.020 2 35 4 4 LYS HG2 H 1.539 0.020 2 36 4 4 LYS HG3 H 1.539 0.020 2 37 4 4 LYS C C 178.600 0.400 1 38 4 4 LYS CA C 58.660 0.400 1 39 4 4 LYS CB C 31.630 0.400 1 40 4 4 LYS N N 119.781 0.400 1 41 5 5 LEU H H 8.051 0.020 1 42 5 5 LEU HA H 4.150 0.020 1 43 5 5 LEU HB2 H 1.805 0.020 2 44 5 5 LEU HB3 H 1.805 0.020 2 45 5 5 LEU HD1 H 1.008 0.020 2 46 5 5 LEU HD2 H 0.843 0.020 2 47 5 5 LEU C C 179.200 0.400 1 48 5 5 LEU CA C 57.160 0.400 1 49 5 5 LEU CB C 41.450 0.400 1 50 6 6 MET H H 8.081 0.020 1 51 6 6 MET HA H 4.315 0.020 1 52 6 6 MET HB2 H 2.174 0.020 2 53 6 6 MET HB3 H 2.174 0.020 2 54 6 6 MET HG2 H 2.722 0.020 2 55 6 6 MET HG3 H 2.572 0.020 2 56 6 6 MET C C 177.900 0.400 1 57 6 6 MET CA C 57.400 0.400 1 58 6 6 MET CB C 32.380 0.400 1 59 6 6 MET N N 117.170 0.400 1 60 7 7 GLY H H 7.987 0.020 1 61 7 7 GLY HA2 H 3.995 0.020 2 62 7 7 GLY HA3 H 3.995 0.020 2 63 7 7 GLY C C 175.700 0.400 1 64 7 7 GLY CA C 46.050 0.400 1 65 7 7 GLY N N 107.082 0.400 1 66 8 8 VAL H H 7.928 0.020 1 67 8 8 VAL HA H 3.807 0.020 1 68 8 8 VAL HB H 2.204 0.020 1 69 8 8 VAL HG1 H 1.029 0.020 2 70 8 8 VAL HG2 H 1.029 0.020 2 71 8 8 VAL C C 179.200 0.400 1 72 8 8 VAL CA C 65.270 0.400 1 73 8 8 VAL CB C 31.190 0.400 1 74 8 8 VAL N N 120.229 0.400 1 75 9 9 ASP H H 8.260 0.020 1 76 9 9 ASP HA H 4.415 0.020 1 77 9 9 ASP HB2 H 2.726 0.020 2 78 9 9 ASP HB3 H 2.726 0.020 2 79 9 9 ASP C C 179.300 0.400 1 80 9 9 ASP CA C 56.950 0.400 1 81 9 9 ASP CB C 40.240 0.400 1 82 9 9 ASP N N 119.778 0.400 1 83 10 10 LYS H H 7.901 0.020 1 84 10 10 LYS HA H 4.133 0.020 1 85 10 10 LYS HB2 H 1.983 0.020 2 86 10 10 LYS HB3 H 1.983 0.020 2 87 10 10 LYS HD2 H 1.692 0.020 2 88 10 10 LYS HD3 H 1.692 0.020 2 89 10 10 LYS HE2 H 2.977 0.020 2 90 10 10 LYS HE3 H 2.977 0.020 2 91 10 10 LYS HG2 H 1.542 0.020 2 92 10 10 LYS HG3 H 1.542 0.020 2 93 10 10 LYS C C 178.600 0.400 1 94 10 10 LYS CA C 59.870 0.400 1 95 10 10 LYS CB C 31.780 0.400 1 96 10 10 LYS N N 119.866 0.400 1 97 11 11 ILE H H 7.778 0.020 1 98 11 11 ILE HA H 3.837 0.020 1 99 11 11 ILE HB H 2.005 0.020 1 100 11 11 ILE HD1 H 0.917 0.020 1 101 11 11 ILE HG12 H 1.660 0.020 2 102 11 11 ILE HG13 H 1.660 0.020 2 103 11 11 ILE HG2 H 1.188 0.020 1 104 11 11 ILE C C 179.000 0.400 1 105 11 11 ILE CA C 64.300 0.400 1 106 11 11 ILE CB C 37.140 0.400 1 107 11 11 ILE N N 120.208 0.400 1 108 12 12 LYS H H 8.311 0.020 1 109 12 12 LYS HA H 3.964 0.020 1 110 12 12 LYS HB2 H 1.934 0.020 2 111 12 12 LYS HB3 H 1.934 0.020 2 112 12 12 LYS HD2 H 1.642 0.020 2 113 12 12 LYS HD3 H 1.642 0.020 2 114 12 12 LYS HE2 H 2.933 0.020 2 115 12 12 LYS HE3 H 2.933 0.020 2 116 12 12 LYS HG2 H 1.433 0.020 2 117 12 12 LYS HG3 H 1.433 0.020 2 118 12 12 LYS C C 178.600 0.400 1 119 12 12 LYS CA C 59.870 0.400 1 120 12 12 LYS CB C 31.780 0.400 1 121 12 12 LYS N N 119.425 0.400 1 122 13 13 SER H H 7.964 0.020 1 123 13 13 SER HA H 4.154 0.020 1 124 13 13 SER HB2 H 4.006 0.020 2 125 13 13 SER HB3 H 4.006 0.020 2 126 13 13 SER C C 175.800 0.400 1 127 13 13 SER CA C 61.320 0.400 1 128 13 13 SER CB C 62.540 0.400 1 129 13 13 SER N N 112.107 0.400 1 130 14 14 LYS H H 7.681 0.020 1 131 14 14 LYS HA H 4.205 0.020 1 132 14 14 LYS HB2 H 1.973 0.020 2 133 14 14 LYS HB3 H 1.973 0.020 2 134 14 14 LYS HD2 H 1.755 0.020 2 135 14 14 LYS HD3 H 1.755 0.020 2 136 14 14 LYS HE2 H 2.956 0.020 2 137 14 14 LYS HE3 H 2.738 0.020 2 138 14 14 LYS HG2 H 1.547 0.020 2 139 14 14 LYS HG3 H 1.547 0.020 2 140 14 14 LYS C C 178.600 0.400 1 141 14 14 LYS CA C 58.750 0.400 1 142 14 14 LYS CB C 31.590 0.400 1 143 14 14 LYS N N 123.289 0.400 1 144 15 15 ILE H H 8.163 0.020 1 145 15 15 ILE HA H 3.813 0.020 1 146 15 15 ILE HB H 1.976 0.020 1 147 15 15 ILE HD1 H 0.907 0.020 1 148 15 15 ILE HG2 H 1.174 0.020 1 149 15 15 ILE C C 179.000 0.400 1 150 15 15 ILE CA C 64.780 0.400 1 151 15 15 ILE CB C 37.300 0.400 1 152 15 15 ILE N N 119.789 0.400 1 153 16 16 LEU H H 8.033 0.020 1 154 16 16 LEU HA H 4.183 0.020 1 155 16 16 LEU HB2 H 1.838 0.020 2 156 16 16 LEU HB3 H 1.589 0.020 2 157 16 16 LEU HD1 H 0.904 0.020 2 158 16 16 LEU HD2 H 0.904 0.020 2 159 16 16 LEU C C 179.200 0.400 1 160 16 16 LEU CA C 57.410 0.400 1 161 16 16 LEU CB C 41.260 0.400 1 162 16 16 LEU N N 119.388 0.400 1 163 17 17 ASP H H 8.210 0.020 1 164 17 17 ASP HA H 4.495 0.020 1 165 17 17 ASP HB2 H 2.939 0.020 2 166 17 17 ASP HB3 H 2.760 0.020 2 167 17 17 ASP C C 179.300 0.400 1 168 17 17 ASP CA C 57.440 0.400 1 169 17 17 ASP CB C 40.470 0.400 1 170 17 17 ASP N N 120.521 0.400 1 171 18 18 ASP H H 8.589 0.020 1 172 18 18 ASP HA H 4.501 0.020 1 173 18 18 ASP HB2 H 2.940 0.020 2 174 18 18 ASP HB3 H 2.700 0.020 2 175 18 18 ASP C C 179.300 0.400 1 176 18 18 ASP CA C 57.150 0.400 1 177 18 18 ASP CB C 39.550 0.400 1 178 18 18 ASP N N 121.775 0.400 1 179 19 19 ALA H H 8.393 0.020 1 180 19 19 ALA HA H 4.196 0.020 1 181 19 19 ALA HB H 1.560 0.020 1 182 19 19 ALA C C 179.200 0.400 1 183 19 19 ALA CA C 54.970 0.400 1 184 19 19 ALA CB C 17.040 0.400 1 185 19 19 ALA N N 123.962 0.400 1 186 20 20 LYS H H 8.277 0.020 1 187 20 20 LYS HA H 4.041 0.020 1 188 20 20 LYS HB2 H 1.983 0.020 2 189 20 20 LYS HB3 H 1.983 0.020 2 190 20 20 LYS HD2 H 1.709 0.020 2 191 20 20 LYS HD3 H 1.709 0.020 2 192 20 20 LYS HE2 H 2.940 0.020 2 193 20 20 LYS HE3 H 2.940 0.020 2 194 20 20 LYS HG2 H 1.543 0.020 2 195 20 20 LYS HG3 H 1.543 0.020 2 196 20 20 LYS C C 178.600 0.400 1 197 20 20 LYS CA C 59.300 0.400 1 198 20 20 LYS CB C 31.820 0.400 1 199 20 20 LYS N N 118.639 0.400 1 200 21 21 ALA H H 7.989 0.020 1 201 21 21 ALA HA H 4.193 0.020 1 202 21 21 ALA HB H 1.593 0.020 1 203 21 21 ALA C C 179.200 0.400 1 204 21 21 ALA CA C 54.910 0.400 1 205 21 21 ALA CB C 17.410 0.400 1 206 21 21 ALA N N 121.825 0.400 1 207 22 22 GLU H H 8.123 0.020 1 208 22 22 GLU HA H 4.166 0.020 1 209 22 22 GLU HB2 H 2.170 0.020 2 210 22 22 GLU HB3 H 2.170 0.020 2 211 22 22 GLU HG2 H 2.363 0.020 2 212 22 22 GLU HG3 H 2.363 0.020 2 213 22 22 GLU C C 178.200 0.400 1 214 22 22 GLU CA C 58.840 0.400 1 215 22 22 GLU CB C 28.900 0.400 1 216 22 22 GLU N N 119.363 0.400 1 217 23 23 ALA H H 8.251 0.020 1 218 23 23 ALA HA H 4.109 0.020 1 219 23 23 ALA HB H 1.511 0.020 1 220 23 23 ALA C C 179.200 0.400 1 221 23 23 ALA CA C 55.100 0.400 1 222 23 23 ALA CB C 16.900 0.400 1 223 23 23 ALA N N 121.717 0.400 1 224 24 24 ASN H H 8.228 0.020 1 225 24 24 ASN HA H 4.460 0.020 1 226 24 24 ASN HB2 H 2.873 0.020 2 227 24 24 ASN HB3 H 2.873 0.020 2 228 24 24 ASN HD21 H 7.477 0.020 2 229 24 24 ASN HD22 H 6.671 0.020 2 230 24 24 ASN C C 177.200 0.400 1 231 24 24 ASN CA C 55.760 0.400 1 232 24 24 ASN CB C 38.330 0.400 1 233 24 24 ASN N N 114.245 0.400 1 234 24 24 ASN ND2 N 110.540 0.400 1 235 25 25 LYS H H 7.888 0.020 1 236 25 25 LYS HA H 4.102 0.020 1 237 25 25 LYS HB2 H 2.111 0.020 2 238 25 25 LYS HB3 H 2.009 0.020 2 239 25 25 LYS HD2 H 1.764 0.020 2 240 25 25 LYS HD3 H 1.764 0.020 2 241 25 25 LYS HE2 H 2.935 0.020 2 242 25 25 LYS HE3 H 2.935 0.020 2 243 25 25 LYS HG2 H 1.595 0.020 2 244 25 25 LYS HG3 H 1.595 0.020 2 245 25 25 LYS C C 178.600 0.400 1 246 25 25 LYS CA C 59.390 0.400 1 247 25 25 LYS CB C 31.430 0.400 1 248 25 25 LYS N N 121.836 0.400 1 249 26 26 ILE H H 7.949 0.020 1 250 26 26 ILE HA H 3.828 0.020 1 251 26 26 ILE HB H 2.015 0.020 1 252 26 26 ILE HD1 H 0.938 0.020 1 253 26 26 ILE HG12 H 1.572 0.020 2 254 26 26 ILE HG13 H 1.774 0.020 2 255 26 26 ILE HG2 H 1.212 0.020 1 256 26 26 ILE C C 179.000 0.400 1 257 26 26 ILE CA C 64.310 0.400 1 258 26 26 ILE CB C 37.420 0.400 1 259 26 26 ILE N N 119.989 0.400 1 260 27 27 ILE H H 8.357 0.020 1 261 27 27 ILE HA H 3.827 0.020 1 262 27 27 ILE HB H 1.948 0.020 1 263 27 27 ILE HD1 H 0.937 0.020 1 264 27 27 ILE HG12 H 1.564 0.020 2 265 27 27 ILE HG13 H 1.779 0.020 2 266 27 27 ILE HG2 H 1.208 0.020 1 267 27 27 ILE C C 179.000 0.400 1 268 27 27 ILE CA C 64.620 0.400 1 269 27 27 ILE CB C 37.770 0.400 1 270 27 27 ILE N N 119.945 0.400 1 271 28 28 SER H H 8.155 0.020 1 272 28 28 SER HA H 4.258 0.020 1 273 28 28 SER HB2 H 4.080 0.020 2 274 28 28 SER HB3 H 4.080 0.020 2 275 28 28 SER C C 175.800 0.400 1 276 28 28 SER CA C 61.530 0.400 1 277 28 28 SER CB C 62.570 0.400 1 278 28 28 SER N N 115.157 0.400 1 279 29 29 GLU H H 8.272 0.020 1 280 29 29 GLU HA H 4.164 0.020 1 281 29 29 GLU HB2 H 2.326 0.020 2 282 29 29 GLU HB3 H 2.168 0.020 2 283 29 29 GLU HG2 H 2.518 0.020 2 284 29 29 GLU HG3 H 2.518 0.020 2 285 29 29 GLU C C 178.200 0.400 1 286 29 29 GLU CA C 59.120 0.400 1 287 29 29 GLU CB C 28.650 0.400 1 288 29 29 GLU N N 122.866 0.400 1 289 30 30 ALA H H 8.303 0.020 1 290 30 30 ALA HA H 4.206 0.020 1 291 30 30 ALA HB H 1.578 0.020 1 292 30 30 ALA C C 179.200 0.400 1 293 30 30 ALA CA C 55.120 0.400 1 294 30 30 ALA CB C 17.180 0.400 1 295 30 30 ALA N N 123.088 0.400 1 296 31 31 GLU H H 8.439 0.020 1 297 31 31 GLU HA H 4.108 0.020 1 298 31 31 GLU HB2 H 2.176 0.020 2 299 31 31 GLU HB3 H 2.176 0.020 2 300 31 31 GLU HG2 H 2.401 0.020 2 301 31 31 GLU HG3 H 2.401 0.020 2 302 31 31 GLU C C 178.200 0.400 1 303 31 31 GLU CA C 58.950 0.400 1 304 31 31 GLU CB C 28.890 0.400 1 305 31 31 GLU N N 117.999 0.400 1 306 32 32 ALA H H 7.988 0.020 1 307 32 32 ALA HA H 4.191 0.020 1 308 32 32 ALA HB H 1.175 0.020 1 309 32 32 ALA C C 179.200 0.400 1 310 32 32 ALA CA C 54.970 0.400 1 311 32 32 ALA CB C 17.260 0.400 1 312 32 32 ALA N N 122.398 0.400 1 313 33 33 GLU H H 8.060 0.020 1 314 33 33 GLU HA H 4.144 0.020 1 315 33 33 GLU HB2 H 2.188 0.020 2 316 33 33 GLU HB3 H 2.188 0.020 2 317 33 33 GLU HG2 H 2.381 0.020 2 318 33 33 GLU HG3 H 2.381 0.020 2 319 33 33 GLU C C 178.200 0.400 1 320 33 33 GLU CA C 58.950 0.400 1 321 33 33 GLU CB C 28.890 0.400 1 322 33 33 GLU N N 118.582 0.400 1 323 34 34 LYS H H 7.986 0.020 1 324 34 34 LYS HA H 3.972 0.020 1 325 34 34 LYS HB2 H 2.169 0.020 2 326 34 34 LYS HB3 H 1.992 0.020 2 327 34 34 LYS HD2 H 1.625 0.020 2 328 34 34 LYS HD3 H 1.625 0.020 2 329 34 34 LYS HE2 H 2.932 0.020 2 330 34 34 LYS HE3 H 2.932 0.020 2 331 34 34 LYS HG2 H 1.593 0.020 2 332 34 34 LYS HG3 H 1.593 0.020 2 333 34 34 LYS C C 178.600 0.400 1 334 34 34 LYS CA C 58.110 0.400 1 335 34 34 LYS CB C 30.980 0.400 1 336 34 34 LYS N N 119.109 0.400 1 337 35 35 ALA H H 7.977 0.020 1 338 35 35 ALA HA H 4.067 0.020 1 339 35 35 ALA HB H 1.552 0.020 1 340 35 35 ALA C C 179.200 0.400 1 341 35 35 ALA CA C 55.180 0.400 1 342 35 35 ALA CB C 16.830 0.400 1 343 35 35 ALA N N 119.701 0.400 1 344 36 36 LYS H H 7.752 0.020 1 345 36 36 LYS HA H 4.098 0.020 1 346 36 36 LYS HB2 H 1.996 0.020 2 347 36 36 LYS HB3 H 2.093 0.020 2 348 36 36 LYS HD2 H 1.733 0.020 2 349 36 36 LYS HD3 H 1.733 0.020 2 350 36 36 LYS HE2 H 2.949 0.020 2 351 36 36 LYS HE3 H 2.949 0.020 2 352 36 36 LYS HG2 H 1.592 0.020 2 353 36 36 LYS HG3 H 1.592 0.020 2 354 36 36 LYS C C 178.600 0.400 1 355 36 36 LYS CA C 59.110 0.400 1 356 36 36 LYS CB C 31.780 0.400 1 357 36 36 LYS N N 117.583 0.400 1 358 37 37 ILE H H 7.960 0.020 1 359 37 37 ILE HA H 3.719 0.020 1 360 37 37 ILE HB H 2.044 0.020 1 361 37 37 ILE HD1 H 0.911 0.020 1 362 37 37 ILE HG12 H 1.576 0.020 2 363 37 37 ILE HG13 H 1.798 0.020 2 364 37 37 ILE HG2 H 1.164 0.020 1 365 37 37 ILE C C 179.000 0.400 1 366 37 37 ILE CA C 64.980 0.400 1 367 37 37 ILE CB C 37.460 0.400 1 368 37 37 ILE N N 120.897 0.400 1 369 38 38 LEU H H 8.153 0.020 1 370 38 38 LEU HA H 4.106 0.020 1 371 38 38 LEU HB2 H 1.846 0.020 2 372 38 38 LEU HB3 H 1.587 0.020 2 373 38 38 LEU HD1 H 0.906 0.020 2 374 38 38 LEU HD2 H 0.906 0.020 2 375 38 38 LEU C C 179.200 0.400 1 376 38 38 LEU CA C 57.730 0.400 1 377 38 38 LEU CB C 40.980 0.400 1 378 38 38 LEU N N 120.156 0.400 1 379 39 39 GLU H H 8.115 0.020 1 380 39 39 GLU HA H 4.071 0.020 1 381 39 39 GLU HB2 H 2.206 0.020 2 382 39 39 GLU HB3 H 2.206 0.020 2 383 39 39 GLU HG2 H 2.390 0.020 2 384 39 39 GLU HG3 H 2.390 0.020 2 385 39 39 GLU C C 178.200 0.400 1 386 39 39 GLU CA C 59.260 0.400 1 387 39 39 GLU CB C 29.000 0.400 1 388 39 39 GLU N N 119.628 0.400 1 389 40 40 LYS H H 7.951 0.020 1 390 40 40 LYS HA H 4.095 0.020 1 391 40 40 LYS HB2 H 1.989 0.020 2 392 40 40 LYS HB3 H 1.989 0.020 2 393 40 40 LYS HD2 H 1.734 0.020 2 394 40 40 LYS HD3 H 1.734 0.020 2 395 40 40 LYS HE2 H 2.993 0.020 2 396 40 40 LYS HE3 H 2.993 0.020 2 397 40 40 LYS HG2 H 1.595 0.020 2 398 40 40 LYS HG3 H 1.595 0.020 2 399 40 40 LYS C C 178.600 0.400 1 400 40 40 LYS CA C 59.380 0.400 1 401 40 40 LYS CB C 31.820 0.400 1 402 40 40 LYS N N 120.185 0.400 1 403 41 41 ALA H H 8.550 0.020 1 404 41 41 ALA HA H 4.120 0.020 1 405 41 41 ALA HB H 1.540 0.020 1 406 41 41 ALA C C 179.200 0.400 1 407 41 41 ALA CA C 55.060 0.400 1 408 41 41 ALA CB C 17.490 0.400 1 409 41 41 ALA N N 122.931 0.400 1 410 42 42 LYS H H 8.257 0.020 1 411 42 42 LYS HA H 4.036 0.020 1 412 42 42 LYS HB2 H 2.006 0.020 2 413 42 42 LYS HB3 H 2.006 0.020 2 414 42 42 LYS HE2 H 2.948 0.020 2 415 42 42 LYS HE3 H 2.948 0.020 2 416 42 42 LYS HG2 H 1.542 0.020 2 417 42 42 LYS HG3 H 1.542 0.020 2 418 42 42 LYS C C 178.600 0.400 1 419 42 42 LYS CA C 57.040 0.400 1 420 42 42 LYS CB C 31.700 0.400 1 421 42 42 LYS N N 119.296 0.400 1 422 43 43 GLU H H 7.979 0.020 1 423 43 43 GLU HA H 4.070 0.020 1 424 43 43 GLU HB2 H 2.010 0.020 2 425 43 43 GLU HB3 H 2.010 0.020 2 426 43 43 GLU HG2 H 2.370 0.020 2 427 43 43 GLU HG3 H 2.370 0.020 2 428 43 43 GLU C C 178.200 0.400 1 429 43 43 GLU CA C 58.960 0.400 1 430 43 43 GLU CB C 28.940 0.400 1 431 43 43 GLU N N 119.676 0.400 1 432 44 44 GLU H H 8.278 0.020 1 433 44 44 GLU HA H 4.069 0.020 1 434 44 44 GLU HB2 H 2.159 0.020 2 435 44 44 GLU HB3 H 2.159 0.020 2 436 44 44 GLU HG2 H 2.366 0.020 2 437 44 44 GLU HG3 H 2.366 0.020 2 438 44 44 GLU C C 178.200 0.400 1 439 44 44 GLU CA C 58.960 0.400 1 440 44 44 GLU CB C 28.940 0.400 1 441 44 44 GLU N N 118.681 0.400 1 442 45 45 ALA H H 8.160 0.020 1 443 45 45 ALA HA H 4.079 0.020 1 444 45 45 ALA HB H 1.547 0.020 1 445 45 45 ALA C C 179.200 0.400 1 446 45 45 ALA CA C 54.910 0.400 1 447 45 45 ALA CB C 17.360 0.400 1 448 45 45 ALA N N 121.693 0.400 1 449 46 46 GLU H H 8.106 0.020 1 450 46 46 GLU HA H 4.083 0.020 1 451 46 46 GLU HB2 H 2.164 0.020 2 452 46 46 GLU HB3 H 2.164 0.020 2 453 46 46 GLU HG2 H 2.415 0.020 2 454 46 46 GLU HG3 H 2.415 0.020 2 455 46 46 GLU C C 178.200 0.400 1 456 46 46 GLU CA C 58.170 0.400 1 457 46 46 GLU CB C 28.920 0.400 1 458 46 46 GLU N N 117.210 0.400 1 459 47 47 LYS H H 7.905 0.020 1 460 47 47 LYS HA H 4.106 0.020 1 461 47 47 LYS HB2 H 2.165 0.020 2 462 47 47 LYS HB3 H 2.165 0.020 2 463 47 47 LYS HD2 H 1.710 0.020 2 464 47 47 LYS HD3 H 1.710 0.020 2 465 47 47 LYS HE2 H 3.005 0.020 2 466 47 47 LYS HE3 H 3.005 0.020 2 467 47 47 LYS C C 178.600 0.400 1 468 47 47 LYS CA C 57.350 0.400 1 469 47 47 LYS CB C 32.200 0.400 1 470 47 47 LYS N N 119.153 0.400 1 471 48 48 ARG H H 7.846 0.020 1 472 48 48 ARG HA H 4.234 0.020 1 473 48 48 ARG HB2 H 1.950 0.020 2 474 48 48 ARG HB3 H 1.950 0.020 2 475 48 48 ARG HD2 H 3.207 0.020 2 476 48 48 ARG HD3 H 3.207 0.020 2 477 48 48 ARG HG2 H 1.728 0.020 2 478 48 48 ARG HG3 H 1.728 0.020 2 479 48 48 ARG C C 178.600 0.400 1 480 48 48 ARG CA C 57.350 0.400 1 481 48 48 ARG CB C 29.640 0.400 1 482 48 48 ARG N N 117.908 0.400 1 483 49 49 LYS H H 7.772 0.020 1 484 49 49 LYS HA H 4.177 0.020 1 485 49 49 LYS HB2 H 1.922 0.020 2 486 49 49 LYS HB3 H 1.922 0.020 2 487 49 49 LYS HG2 H 1.520 0.020 2 488 49 49 LYS HG3 H 1.520 0.020 2 489 49 49 LYS C C 178.600 0.400 1 490 49 49 LYS CA C 57.350 0.400 1 491 49 49 LYS CB C 32.120 0.400 1 492 49 49 LYS N N 119.320 0.400 1 493 50 50 ALA H H 7.785 0.020 1 494 50 50 ALA HA H 4.365 0.020 1 495 50 50 ALA HB H 1.480 0.020 1 496 50 50 ALA C C 179.200 0.400 1 497 50 50 ALA CA C 52.270 0.400 1 498 50 50 ALA CB C 18.650 0.400 1 499 50 50 ALA N N 121.668 0.400 1 500 51 51 GLU H H 7.924 0.020 1 501 51 51 GLU HA H 4.343 0.020 1 502 51 51 GLU HB2 H 2.160 0.020 1 503 51 51 GLU HB3 H 1.978 0.020 1 504 51 51 GLU HG2 H 2.354 0.020 1 505 51 51 GLU HG3 H 2.354 0.020 1 506 51 51 GLU C C 178.200 0.400 1 507 51 51 GLU CA C 56.370 0.400 1 508 51 51 GLU CB C 29.790 0.400 1 509 51 51 GLU N N 118.979 0.400 1 510 52 52 ILE H H 7.431 0.020 1 511 52 52 ILE HA H 4.108 0.020 1 512 52 52 ILE HB H 1.875 0.020 1 513 52 52 ILE HD1 H 0.923 0.020 1 514 52 52 ILE HG12 H 1.473 0.020 2 515 52 52 ILE HG13 H 1.473 0.020 2 516 52 52 ILE HG2 H 1.168 0.020 1 517 52 52 ILE C C 179.000 0.400 1 518 52 52 ILE CA C 62.830 0.400 1 519 52 52 ILE CB C 39.260 0.400 1 520 52 52 ILE N N 124.557 0.400 1 stop_ save_