data_16247 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the b30-82 domain of subunit b of Escherichia coli F1FO ATP synthase ; _BMRB_accession_number 16247 _BMRB_flat_file_name bmr16247.str _Entry_type original _Submission_date 2009-04-08 _Accession_date 2009-04-08 _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 Priya Ragunathan . . 2 Biukovic Goran . . 3 Gayen Shovanlal . . 4 Vivekanandan Subramanian . . 5 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" 272 "13C chemical shifts" 210 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-02-10 update BMRB 'completed entry citation' 2009-10-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure, determined by nuclear magnetic resonance, of the b30-82 domain of subunit b of Escherichia coli F1Fo ATP synthase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19820091 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Priya Ragunathan . . 2 Biukovic Goran . . 3 Gayen Shovanlal . . 4 Vivekanandan Subramanian . . 5 Gruber Gerhard . . stop_ _Journal_abbreviation 'J. Bacteriol.' _Journal_name_full 'Journal of bacteriology' _Journal_volume 191 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7538 _Page_last 7544 _Year 2009 _Details . loop_ _Keyword 'F1Fo ATP synthase' 'NMR spectroscopy' 'small angle x ray scattering' 'subunit b' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'F1Fo ATP synthase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit b 30-82' $subunit_b_30-82 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_subunit_b_30-82 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common subunit_b_30-82 _Molecular_mass 5785.686 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; MAAIEKRQKEIADGLASAER AHKDLDLAKASATDQLKKAK AEAQVIIEQANKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 ALA 4 4 ILE 5 5 GLU 6 6 LYS 7 7 ARG 8 8 GLN 9 9 LYS 10 10 GLU 11 11 ILE 12 12 ALA 13 13 ASP 14 14 GLY 15 15 LEU 16 16 ALA 17 17 SER 18 18 ALA 19 19 GLU 20 20 ARG 21 21 ALA 22 22 HIS 23 23 LYS 24 24 ASP 25 25 LEU 26 26 ASP 27 27 LEU 28 28 ALA 29 29 LYS 30 30 ALA 31 31 SER 32 32 ALA 33 33 THR 34 34 ASP 35 35 GLN 36 36 LEU 37 37 LYS 38 38 LYS 39 39 ALA 40 40 LYS 41 41 ALA 42 42 GLU 43 43 ALA 44 44 GLN 45 45 VAL 46 46 ILE 47 47 ILE 48 48 GLU 49 49 GLN 50 50 ALA 51 51 ASN 52 52 LYS 53 53 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KHK "Nmr Solution Structure Of The B30-82 Domain Of Subunit B Of Escherichia Coli F1fo Atp Synthase" 100.00 53 100.00 100.00 2.77e-25 DBJ BAB38101 "membrane-bound ATP synthase subunit b AtpF [Escherichia coli O157:H7 str. Sakai]" 100.00 156 100.00 100.00 1.56e-24 DBJ BAE77552 "F0 sector of membrane-bound ATP synthase, subunit b [Escherichia coli str. K12 substr. W3110]" 100.00 156 100.00 100.00 1.56e-24 DBJ BAG79550 "ATP synthase subunit B [Escherichia coli SE11]" 100.00 156 100.00 100.00 1.56e-24 DBJ BAI28000 "F0 sector of membrane-bound ATP synthase, subunit b AtpF [Escherichia coli O26:H11 str. 11368]" 100.00 156 100.00 100.00 1.56e-24 DBJ BAI33123 "F0 sector of membrane-bound ATP synthase, subunit b AtpF [Escherichia coli O103:H2 str. 12009]" 100.00 156 100.00 100.00 1.56e-24 EMBL CAA23516 "unnamed protein product [Escherichia coli]" 100.00 156 100.00 100.00 1.56e-24 EMBL CAA23523 "atpF [Escherichia coli]" 100.00 156 100.00 100.00 1.56e-24 EMBL CAA25778 "unnamed protein product [Escherichia coli]" 100.00 156 100.00 100.00 1.56e-24 EMBL CAD03126 "ATP synthase subunit B [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 156 100.00 100.00 1.77e-24 EMBL CAP78194 "ATP synthase B chain [Escherichia coli LF82]" 100.00 156 100.00 100.00 1.79e-24 GB AAA24733 "ATP synthase b subunit [Escherichia coli]" 100.00 156 100.00 100.00 1.56e-24 GB AAA24741 "proton-translocating ATPase b subunit (uncF; gtg start codon) [Escherichia coli]" 100.00 156 98.11 98.11 1.20e-23 GB AAA62088 "ATP synthase F0 subunit b [Escherichia coli]" 100.00 156 100.00 100.00 1.56e-24 GB AAA83871 "integral membrane proton channel F0 subunit B [Escherichia coli]" 100.00 156 100.00 100.00 1.56e-24 GB AAC76759 "F0 sector of membrane-bound ATP synthase, subunit b [Escherichia coli str. K-12 substr. MG1655]" 100.00 156 100.00 100.00 1.56e-24 PIR AB0954 "ATP synthase chain B [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 156 100.00 100.00 1.77e-24 REF NP_312705 "ATP synthase F0F1 subunit B [Escherichia coli O157:H7 str. Sakai]" 100.00 156 100.00 100.00 1.56e-24 REF NP_418192 "F0 sector of membrane-bound ATP synthase, subunit b [Escherichia coli str. K-12 substr. MG1655]" 100.00 156 100.00 100.00 1.56e-24 REF NP_458074 "ATP synthase subunit B [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 156 100.00 100.00 1.77e-24 REF NP_462768 "F0F1 ATP synthase subunit B [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 156 100.00 100.00 1.77e-24 REF NP_709549 "ATP synthase F0F1 subunit B [Shigella flexneri 2a str. 301]" 100.00 156 100.00 100.00 1.56e-24 SP A7ZTU8 "RecName: Full=ATP synthase subunit b; AltName: Full=ATP synthase F(0) sector subunit b; AltName: Full=ATPase subunit I; AltName" 100.00 156 100.00 100.00 1.56e-24 SP A8A6J9 "RecName: Full=ATP synthase subunit b; AltName: Full=ATP synthase F(0) sector subunit b; AltName: Full=ATPase subunit I; AltName" 100.00 156 100.00 100.00 1.56e-24 SP A8ACP2 "RecName: Full=ATP synthase subunit b; AltName: Full=ATP synthase F(0) sector subunit b; AltName: Full=ATPase subunit I; AltName" 100.00 156 100.00 100.00 1.79e-24 SP A9MJR5 "RecName: Full=ATP synthase subunit b; AltName: Full=ATP synthase F(0) sector subunit b; AltName: Full=ATPase subunit I; AltName" 100.00 156 100.00 100.00 1.77e-24 SP A9MXB0 "RecName: Full=ATP synthase subunit b; AltName: Full=ATP synthase F(0) sector subunit b; AltName: Full=ATPase subunit I; AltName" 100.00 156 100.00 100.00 1.77e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $subunit_b_30-82 'E. coli' 562 Eubacteria . Escherichia coli 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 $subunit_b_30-82 'recombinant technology' . Escherichia coli . 'pET9d1-His3 vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The NMR sample was prepared in 90% H2O / 10% D2O containing 25 mM NaH2PO4/Na2HPO4/ (pH 6.8) and 0.1% NaN3.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $subunit_b_30-82 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaH2PO4 25 mM 'natural abundance' Na2HPO4 25 mM 'natural abundance' NaN3 0.1 % '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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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_ ######################### # 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_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _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_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; The NMR sample was prepared in 90% H2O / 10% D2O containing 25 mM NaH2PO4/Na2HPO4/ (pH 6.8) and 0.1% NaN3 at 15 degree celcius ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 6.8 . 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_ _Experiment_label NOESY '3D HNCACB' '3D HNCO' 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 'subunit b 30-82' _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 8.834 0.020 1 2 1 1 MET HA H 4.436 0.020 1 3 1 1 MET HB2 H 2.046 0.020 1 4 1 1 MET HB3 H 2.046 0.020 1 5 1 1 MET HG2 H 2.665 0.020 1 6 1 1 MET HG3 H 2.634 0.020 1 7 1 1 MET C C 176.416 0.400 1 8 1 1 MET CA C 55.617 0.400 1 9 1 1 MET CB C 32.89 0.400 1 10 1 1 MET N N 120.797 0.400 1 11 2 2 ALA H H 8.426 0.020 1 12 2 2 ALA HA H 4.303 0.020 1 13 2 2 ALA HB H 1.459 0.020 1 14 2 2 ALA C C 178.047 0.400 1 15 2 2 ALA CA C 52.957 0.400 1 16 2 2 ALA CB C 19.097 0.400 1 17 2 2 ALA N N 125.346 0.400 1 18 3 3 ALA H H 8.424 0.020 1 19 3 3 ALA HA H 4.272 0.020 1 20 3 3 ALA HB H 1.453 0.020 1 21 3 3 ALA C C 178.831 0.400 1 22 3 3 ALA CA C 53.277 0.400 1 23 3 3 ALA CB C 18.815 0.400 1 24 3 3 ALA N N 123.135 0.400 1 25 4 4 ILE H H 8.153 0.020 1 26 4 4 ILE HA H 4.057 0.020 1 27 4 4 ILE HB H 1.909 0.020 1 28 4 4 ILE HD1 H 0.943 0.020 1 29 4 4 ILE HG12 H 1.257 0.020 1 30 4 4 ILE HG13 H 1.257 0.020 1 31 4 4 ILE C C 174.367 0.400 1 32 4 4 ILE CA C 59.667 0.400 1 33 4 4 ILE CB C 35.772 0.400 1 34 4 4 ILE CD1 C 10.316 0.400 1 35 4 4 ILE CG1 C 25.21 0.400 1 36 4 4 ILE CG2 C 14.773 0.400 1 37 4 4 ILE N N 120.052 0.400 1 38 5 5 GLU H H 8.389 0.020 1 39 5 5 GLU HA H 4.242 0.020 1 40 5 5 GLU HB2 H 2.038 0.020 1 41 5 5 GLU HB3 H 2.038 0.020 1 42 5 5 GLU HG2 H 2.304 0.020 1 43 5 5 GLU HG3 H 2.304 0.020 1 44 5 5 GLU C C 177.454 0.400 1 45 5 5 GLU CA C 57.595 0.400 1 46 5 5 GLU CB C 29.925 0.400 1 47 5 5 GLU CG C 36.488 0.400 1 48 5 5 GLU N N 123.85 0.400 1 49 6 6 LYS H H 8.359 0.020 1 50 6 6 LYS HA H 4.232 0.020 1 51 6 6 LYS HB2 H 1.851 0.020 1 52 6 6 LYS HB3 H 1.715 0.020 1 53 6 6 LYS HD2 H 1.535 0.020 1 54 6 6 LYS HD3 H 1.535 0.020 1 55 6 6 LYS HE2 H 3.03 0.020 1 56 6 6 LYS HE3 H 3.03 0.020 1 57 6 6 LYS HG2 H 1.484 0.020 1 58 6 6 LYS HG3 H 1.484 0.020 1 59 6 6 LYS C C 178.454 0.400 1 60 6 6 LYS CA C 57.701 0.400 1 61 6 6 LYS CB C 32.786 0.400 1 62 6 6 LYS CD C 29.304 0.400 1 63 6 6 LYS CE C 42.143 0.400 1 64 6 6 LYS CG C 24.958 0.400 1 65 6 6 LYS N N 122.313 0.400 1 66 7 7 ARG H H 8.286 0.020 1 67 7 7 ARG HA H 4.302 0.020 1 68 7 7 ARG HB2 H 2.08 0.020 1 69 7 7 ARG HB3 H 1.94 0.020 1 70 7 7 ARG HG2 H 1.737 0.020 1 71 7 7 ARG HG3 H 1.737 0.020 1 72 7 7 ARG C C 177.255 0.400 1 73 7 7 ARG CA C 57.082 0.400 1 74 7 7 ARG CB C 30.301 0.400 1 75 7 7 ARG CD C 43.303 0.400 1 76 7 7 ARG CG C 27.206 0.400 1 77 7 7 ARG N N 121.287 0.400 1 78 8 8 GLN H H 8.441 0.020 1 79 8 8 GLN CA C 57.14 0.400 1 80 8 8 GLN CB C 30.176 0.400 1 81 8 8 GLN N N 120.311 0.400 1 82 9 9 LYS HA H 4.232 0.020 1 83 9 9 LYS HB2 H 1.877 0.020 1 84 9 9 LYS HB3 H 1.712 0.020 1 85 9 9 LYS HD2 H 1.535 0.020 1 86 9 9 LYS HD3 H 1.535 0.020 1 87 9 9 LYS HE2 H 3.051 0.020 1 88 9 9 LYS HE3 H 3.051 0.020 1 89 9 9 LYS HG2 H 1.493 0.020 1 90 9 9 LYS HG3 H 1.493 0.020 1 91 9 9 LYS CA C 57.82 0.400 1 92 9 9 LYS CB C 32.862 0.400 1 93 9 9 LYS CD C 28.824 0.400 1 94 9 9 LYS CE C 44.17 0.400 1 95 9 9 LYS CG C 23.596 0.400 1 96 10 10 GLU H H 8.354 0.020 1 97 10 10 GLU HA H 4.245 0.020 1 98 10 10 GLU HB2 H 2.302 0.020 1 99 10 10 GLU HB3 H 2.302 0.020 1 100 10 10 GLU HE2 H 2.727 0.020 1 101 10 10 GLU HG2 H 2.396 0.020 1 102 10 10 GLU HG3 H 2.396 0.020 1 103 10 10 GLU C C 178.22 0.400 1 104 10 10 GLU CA C 57.837 0.400 1 105 10 10 GLU CB C 29.839 0.400 1 106 10 10 GLU CG C 36.422 0.400 1 107 10 10 GLU N N 121.036 0.400 1 108 11 11 ILE H H 8.257 0.020 1 109 11 11 ILE HA H 4.025 0.020 1 110 11 11 ILE HB H 1.901 0.020 1 111 11 11 ILE HD1 H 0.93 0.020 1 112 11 11 ILE HG12 H 1.648 0.020 1 113 11 11 ILE HG13 H 1.192 0.020 1 114 11 11 ILE C C 177.395 0.400 1 115 11 11 ILE CA C 62.538 0.400 1 116 11 11 ILE CB C 38.434 0.400 1 117 11 11 ILE CD1 C 13.057 0.400 1 118 11 11 ILE CG1 C 27.98 0.400 1 119 11 11 ILE CG2 C 17.208 0.400 1 120 11 11 ILE N N 121.653 0.400 1 121 12 12 ALA H H 8.371 0.020 1 122 12 12 ALA HA H 4.26 0.020 1 123 12 12 ALA HB H 1.485 0.020 1 124 12 12 ALA C C 178.875 0.400 1 125 12 12 ALA CA C 53.762 0.400 1 126 12 12 ALA CB C 18.717 0.400 1 127 12 12 ALA N N 126.518 0.400 1 128 13 13 ASP H H 8.608 0.020 1 129 13 13 ASP HA H 4.546 0.020 1 130 13 13 ASP HB2 H 2.74 0.020 1 131 13 13 ASP HB3 H 2.728 0.020 1 132 13 13 ASP C C 177.863 0.400 1 133 13 13 ASP CA C 55.465 0.400 1 134 13 13 ASP CB C 40.73 0.400 1 135 13 13 ASP N N 119.841 0.400 1 136 14 14 GLY H H 8.293 0.020 1 137 14 14 GLY HA2 H 3.998 0.020 1 138 14 14 GLY HA3 H 3.998 0.020 1 139 14 14 GLY C C 172.618 0.400 1 140 14 14 GLY CA C 43.412 0.400 1 141 14 14 GLY N N 109.075 0.020 1 142 15 15 LEU H H 8.119 0.020 1 143 15 15 LEU HA H 4.29 0.020 1 144 15 15 LEU HB2 H 1.721 0.020 1 145 15 15 LEU HB3 H 1.542 0.020 1 146 15 15 LEU HD1 H 0.946 0.020 1 147 15 15 LEU HD2 H 0.946 0.020 1 148 15 15 LEU HG H 1.645 0.020 1 149 15 15 LEU C C 178.215 0.400 1 150 15 15 LEU CA C 56.113 0.400 1 151 15 15 LEU CB C 42.109 0.400 1 152 15 15 LEU CD1 C 25.071 0.400 1 153 15 15 LEU CD2 C 23.397 0.400 1 154 15 15 LEU CG C 26.863 0.400 1 155 15 15 LEU N N 122.115 0.400 1 156 16 16 ALA H H 8.293 0.020 1 157 16 16 ALA HA H 4.315 0.020 1 158 16 16 ALA HB H 1.462 0.020 1 159 16 16 ALA C C 178.847 0.400 1 160 16 16 ALA CA C 53.23 0.400 1 161 16 16 ALA CB C 18.769 0.400 1 162 16 16 ALA N N 123.673 0.400 1 163 17 17 SER H H 8.294 0.020 1 164 17 17 SER HA H 4.405 0.020 1 165 17 17 SER HB2 H 3.973 0.020 1 166 17 17 SER HB3 H 3.973 0.020 1 167 17 17 SER C C 175.446 0.400 1 168 17 17 SER CA C 59.398 0.400 1 169 17 17 SER CB C 63.46 0.400 1 170 17 17 SER N N 114.615 0.400 1 171 18 18 ALA H H 8.308 0.020 1 172 18 18 ALA HA H 4.325 0.020 1 173 18 18 ALA HB H 1.492 0.020 1 174 18 18 ALA C C 178.476 0.400 1 175 18 18 ALA CA C 53.528 0.400 1 176 18 18 ALA CB C 18.753 0.400 1 177 18 18 ALA N N 125.71 0.400 1 178 19 19 GLU H H 8.29 0.020 1 179 19 19 GLU HA H 4.237 0.020 1 180 19 19 GLU HB2 H 2.358 0.020 1 181 19 19 GLU HB3 H 2.303 0.020 1 182 19 19 GLU HG2 H 2.347 0.020 1 183 19 19 GLU HG3 H 2.347 0.020 1 184 19 19 GLU C C 177.358 0.400 1 185 19 19 GLU CA C 57.447 0.400 1 186 19 19 GLU CB C 29.866 0.400 1 187 19 19 GLU CG C 36.326 0.400 1 188 19 19 GLU N N 119.387 0.400 1 189 20 20 ARG H H 8.214 0.020 1 190 20 20 ARG HA H 4.244 0.020 1 191 20 20 ARG HB2 H 1.85 0.020 1 192 20 20 ARG HB3 H 1.85 0.020 1 193 20 20 ARG HD2 H 3.205 0.020 1 194 20 20 ARG HD3 H 3.205 0.020 1 195 20 20 ARG HG2 H 1.695 0.020 1 196 20 20 ARG HG3 H 1.695 0.020 1 197 20 20 ARG C C 176.546 0.400 1 198 20 20 ARG CA C 56.895 0.400 1 199 20 20 ARG CB C 30.596 0.400 1 200 20 20 ARG CD C 43.361 0.400 1 201 20 20 ARG CG C 27.332 0.400 1 202 20 20 ARG N N 121.283 0.400 1 203 21 21 ALA H H 8.247 0.020 1 204 21 21 ALA HA H 4.279 0.020 1 205 21 21 ALA HB H 1.422 0.020 1 206 21 21 ALA C C 178.212 0.400 1 207 21 21 ALA CA C 53.059 0.400 1 208 21 21 ALA CB C 18.827 0.400 1 209 21 21 ALA N N 123.697 0.400 1 210 22 22 HIS H H 8.352 0.020 1 211 22 22 HIS HA H 4.212 0.020 1 212 22 22 HIS HB2 H 3.232 0.020 1 213 22 22 HIS HB3 H 3.232 0.020 1 214 22 22 HIS C C 177.321 0.400 1 215 22 22 HIS CA C 56.652 0.400 1 216 22 22 HIS CB C 29.845 0.400 1 217 22 22 HIS N N 118.28 0.400 1 218 23 23 LYS H H 8.336 0.020 1 219 23 23 LYS HA H 4.294 0.020 1 220 23 23 LYS HB2 H 1.854 0.020 1 221 23 23 LYS HB3 H 1.854 0.020 1 222 23 23 LYS HD2 H 1.726 0.020 1 223 23 23 LYS HD3 H 1.726 0.020 1 224 23 23 LYS HE2 H 3.03 0.020 1 225 23 23 LYS HE3 H 3.03 0.020 1 226 23 23 LYS HG2 H 1.461 0.020 1 227 23 23 LYS HG3 H 1.461 0.020 1 228 23 23 LYS C C 176.7 0.400 1 229 23 23 LYS CA C 57 0.400 1 230 23 23 LYS CB C 32.797 0.400 1 231 23 23 LYS CD C 29.081 0.400 1 232 23 23 LYS CE C 42.095 0.400 1 233 23 23 LYS CG C 24.692 0.400 1 234 23 23 LYS N N 122.37 0.400 1 235 24 24 ASP H H 8.537 0.020 1 236 24 24 ASP HA H 4.581 0.020 1 237 24 24 ASP HB2 H 2.811 0.020 1 238 24 24 ASP HB3 H 2.693 0.020 1 239 24 24 ASP C C 176.941 0.400 1 240 24 24 ASP CA C 55.069 0.400 1 241 24 24 ASP CB C 40.789 0.400 1 242 24 24 ASP N N 121.152 0.400 1 243 25 25 LEU H H 8.215 0.020 1 244 25 25 LEU HA H 4.29 0.020 1 245 25 25 LEU HB2 H 1.688 0.020 1 246 25 25 LEU HB3 H 1.522 0.020 1 247 25 25 LEU HD1 H 0.954 0.020 1 248 25 25 LEU HD2 H 0.954 0.020 1 249 25 25 LEU CA C 56.176 0.400 1 250 25 25 LEU CB C 42.175 0.400 1 251 25 25 LEU CD1 C 24.901 0.400 1 252 25 25 LEU CD2 C 24.901 0.400 1 253 25 25 LEU CG C 27.114 0.400 1 254 25 25 LEU N N 122.648 0.400 1 255 26 26 ASP H H 8.363 0.020 1 256 26 26 ASP HA H 4.577 0.020 1 257 26 26 ASP HB2 H 2.776 0.020 1 258 26 26 ASP HB3 H 2.694 0.020 1 259 26 26 ASP C C 177.284 0.400 1 260 26 26 ASP CA C 54.971 0.400 1 261 26 26 ASP CB C 40.708 0.400 1 262 26 26 ASP N N 121.04 0.400 1 263 27 27 LEU H H 8.228 0.020 1 264 27 27 LEU HA H 4.309 0.020 1 265 27 27 LEU HB2 H 1.674 0.020 1 266 27 27 LEU HB3 H 1.674 0.020 1 267 27 27 LEU HD1 H 0.954 0.020 1 268 27 27 LEU HD2 H 0.954 0.020 1 269 27 27 LEU C C 178.228 0.400 1 270 27 27 LEU CA C 56.235 0.400 1 271 27 27 LEU CB C 42.08 0.400 1 272 27 27 LEU CD1 C 24.895 0.400 1 273 27 27 LEU CD2 C 23.429 0.400 1 274 27 27 LEU CG C 26.945 0.400 1 275 27 27 LEU N N 122.902 0.400 1 276 28 28 ALA H H 8.226 0.020 1 277 28 28 ALA HA H 4.313 0.020 1 278 28 28 ALA HB H 1.497 0.020 1 279 28 28 ALA C C 178.768 0.400 1 280 28 28 ALA CA C 50.751 0.400 1 281 28 28 ALA CB C 15.973 0.400 1 282 28 28 ALA N N 123.394 0.400 1 283 29 29 LYS H H 8.105 0.020 1 284 29 29 LYS HA H 4.273 0.020 1 285 29 29 LYS HB2 H 1.894 0.020 1 286 29 29 LYS HB3 H 1.752 0.020 1 287 29 29 LYS HD2 H 1.726 0.020 1 288 29 29 LYS HD3 H 1.726 0.020 1 289 29 29 LYS HG2 H 1.547 0.020 1 290 29 29 LYS HG3 H 1.473 0.020 1 291 29 29 LYS C C 177.235 0.400 1 292 29 29 LYS CA C 56.975 0.400 1 293 29 29 LYS CB C 32.809 0.400 1 294 29 29 LYS CD C 29.076 0.400 1 295 29 29 LYS CE C 42.123 0.400 1 296 29 29 LYS CG C 24.911 0.400 1 297 29 29 LYS N N 119.798 0.400 1 298 30 30 ALA H H 8.256 0.020 1 299 30 30 ALA HA H 4.333 0.020 1 300 30 30 ALA HB H 1.473 0.020 1 301 30 30 ALA C C 178.374 0.400 1 302 30 30 ALA CA C 53.121 0.400 1 303 30 30 ALA CB C 18.978 0.400 1 304 30 30 ALA N N 124.377 0.400 1 305 31 31 SER H H 8.404 0.020 1 306 31 31 SER HA H 4.484 0.020 1 307 31 31 SER HB2 H 3.973 0.020 1 308 31 31 SER HB3 H 3.967 0.020 1 309 31 31 SER C C 175.05 0.400 1 310 31 31 SER CA C 58.756 0.400 1 311 31 31 SER CB C 63.797 0.400 1 312 31 31 SER N N 114.933 0.400 1 313 32 32 ALA H H 8.419 0.020 1 314 32 32 ALA HA H 4.414 0.020 1 315 32 32 ALA HB H 1.526 0.020 1 316 32 32 ALA C C 178.933 0.400 1 317 32 32 ALA CA C 53.555 0.400 1 318 32 32 ALA CB C 18.785 0.400 1 319 32 32 ALA N N 125.821 0.400 1 320 33 33 THR H H 8.216 0.020 1 321 33 33 THR HA H 4.364 0.020 1 322 33 33 THR HB H 4.27 0.020 1 323 33 33 THR HG2 H 1.272 0.020 1 324 33 33 THR C C 175.345 0.400 1 325 33 33 THR CA C 63.424 0.400 1 326 33 33 THR CB C 69.432 0.400 1 327 33 33 THR N N 112.98 0.400 1 328 34 34 ASP H H 8.332 0.020 1 329 34 34 ASP HA H 4.56 0.020 1 330 34 34 ASP HB2 H 2.74 0.020 1 331 34 34 ASP HB3 H 2.744 0.020 1 332 34 34 ASP C C 177.331 0.400 1 333 34 34 ASP CA C 55.611 0.400 1 334 34 34 ASP CB C 40.819 0.400 1 335 34 34 ASP N N 122.777 0.400 1 336 35 35 GLN H H 8.376 0.020 1 337 35 35 GLN HA H 4.225 0.020 1 338 35 35 GLN HB2 H 2.099 0.020 1 339 35 35 GLN HB3 H 2.099 0.020 1 340 35 35 GLN HG2 H 2.472 0.020 1 341 35 35 GLN HG3 H 2.472 0.020 1 342 35 35 GLN C C 177.216 0.400 1 343 35 35 GLN CA C 57.159 0.400 1 344 35 35 GLN CB C 28.84 0.400 1 345 35 35 GLN CG C 33.895 0.400 1 346 35 35 GLN N N 120.161 0.400 1 347 36 36 LEU H H 8.152 0.020 1 348 36 36 LEU HA H 4.325 0.020 1 349 36 36 LEU HB2 H 1.81 0.020 1 350 36 36 LEU HB3 H 1.73 0.020 1 351 36 36 LEU HD1 H 0.964 0.020 1 352 36 36 LEU HD2 H 0.964 0.020 1 353 36 36 LEU C C 178.245 0.400 1 354 36 36 LEU CA C 56.382 0.400 1 355 36 36 LEU CB C 41.952 0.400 1 356 36 36 LEU CD1 C 24.747 0.400 1 357 36 36 LEU CD2 C 23.556 0.400 1 358 36 36 LEU CG C 27.071 0.400 1 359 36 36 LEU N N 121.719 0.400 1 360 37 37 LYS H H 8.14 0.020 1 361 37 37 LYS HA H 4.245 0.020 1 362 37 37 LYS HB2 H 1.88 0.020 1 363 37 37 LYS HB3 H 1.741 0.020 1 364 37 37 LYS HD2 H 1.564 0.020 1 365 37 37 LYS HD3 H 1.564 0.020 1 366 37 37 LYS HE2 H 3.027 0.020 1 367 37 37 LYS HE3 H 3.027 0.020 1 368 37 37 LYS HG2 H 1.593 0.020 1 369 37 37 LYS HG3 H 1.481 0.020 1 370 37 37 LYS C C 177.582 0.400 1 371 37 37 LYS CA C 57.518 0.400 1 372 37 37 LYS CB C 32.662 0.400 1 373 37 37 LYS CD C 29.34 0.400 1 374 37 37 LYS CE C 42.14 0.400 1 375 37 37 LYS CG C 25.04 0.400 1 376 37 37 LYS N N 121.035 0.400 1 377 38 38 LYS H H 8.2 0.020 1 378 38 38 LYS HA H 4.259 0.020 1 379 38 38 LYS HB2 H 1.871 0.020 1 380 38 38 LYS HB3 H 1.725 0.020 1 381 38 38 LYS HD2 H 1.554 0.020 1 382 38 38 LYS HD3 H 1.554 0.020 1 383 38 38 LYS HE2 H 3.027 0.020 1 384 38 38 LYS HE3 H 3.027 0.020 1 385 38 38 LYS HG2 H 1.511 0.020 1 386 38 38 LYS HG3 H 1.464 0.020 1 387 38 38 LYS C C 177.094 0.400 1 388 38 38 LYS CA C 57.2 0.400 1 389 38 38 LYS CB C 32.881 0.400 1 390 38 38 LYS CD C 29.036 0.400 1 391 38 38 LYS CE C 42.075 0.400 1 392 38 38 LYS CG C 24.894 0.400 1 393 38 38 LYS N N 121.951 0.400 1 394 39 39 ALA H H 8.31 0.020 1 395 39 39 ALA HA H 4.297 0.020 1 396 39 39 ALA HB H 1.507 0.020 1 397 39 39 ALA C C 178.705 0.400 1 398 39 39 ALA CA C 53.083 0.400 1 399 39 39 ALA CB C 18.859 0.400 1 400 39 39 ALA N N 124.85 0.400 1 401 40 40 LYS H H 8.322 0.020 1 402 40 40 LYS HA H 4.257 0.020 1 403 40 40 LYS HB2 H 1.864 0.020 1 404 40 40 LYS HB3 H 1.725 0.020 1 405 40 40 LYS HD2 H 1.756 0.020 1 406 40 40 LYS HD3 H 1.756 0.020 1 407 40 40 LYS HE2 H 3.018 0.020 1 408 40 40 LYS HE3 H 3.018 0.020 1 409 40 40 LYS HG2 H 1.561 0.020 1 410 40 40 LYS HG3 H 1.511 0.020 1 411 40 40 LYS C C 176.957 0.400 1 412 40 40 LYS CA C 57.048 0.400 1 413 40 40 LYS CB C 32.89 0.400 1 414 40 40 LYS CD C 29.049 0.400 1 415 40 40 LYS CE C 42.125 0.400 1 416 40 40 LYS CG C 24.917 0.400 1 417 40 40 LYS N N 120.538 0.400 1 418 41 41 ALA H H 8.292 0.020 1 419 41 41 ALA HA H 4.328 0.020 1 420 41 41 ALA HB H 1.468 0.020 1 421 41 41 ALA C C 178.535 0.400 1 422 41 41 ALA CA C 53.106 0.400 1 423 41 41 ALA CB C 18.889 0.400 1 424 41 41 ALA N N 124.385 0.400 1 425 42 42 GLU H H 8.441 0.020 1 426 42 42 GLU HA H 4.275 0.020 1 427 42 42 GLU HB2 H 2.099 0.020 1 428 42 42 GLU HB3 H 1.998 0.020 1 429 42 42 GLU HG2 H 2.411 0.020 1 430 42 42 GLU HG3 H 2.411 0.020 1 431 42 42 GLU C C 176.846 0.400 1 432 42 42 GLU CA C 57.031 0.400 1 433 42 42 GLU CB C 30.151 0.400 1 434 42 42 GLU CG C 36.393 0.400 1 435 42 42 GLU N N 120.022 0.400 1 436 43 43 ALA H H 8.276 0.020 1 437 43 43 ALA HA H 4.306 0.020 1 438 43 43 ALA HB H 1.473 0.020 1 439 43 43 ALA C C 178.055 0.400 1 440 43 43 ALA CA C 52.974 0.400 1 441 43 43 ALA CB C 18.903 0.400 1 442 43 43 ALA N N 124.119 0.400 1 443 44 44 GLN H H 8.312 0.020 1 444 44 44 GLN HA H 4.31 0.020 1 445 44 44 GLN HB2 H 2.06 0.020 1 446 44 44 GLN HB3 H 2.06 0.020 1 447 44 44 GLN HG2 H 2.407 0.020 1 448 44 44 GLN HG3 H 2.407 0.020 1 449 44 44 GLN C C 176.174 0.400 1 450 44 44 GLN CA C 56.154 0.400 1 451 44 44 GLN CB C 29.285 0.400 1 452 44 44 GLN CG C 33.79 0.400 1 453 44 44 GLN N N 119.573 0.400 1 454 45 45 VAL H H 8.206 0.020 1 455 45 45 VAL HA H 4.36 0.020 1 456 45 45 VAL HB H 2.084 0.020 1 457 45 45 VAL HG1 H 0.982 0.020 1 458 45 45 VAL C C 176.263 0.400 1 459 45 45 VAL CA C 63.12 0.400 1 460 45 45 VAL CB C 32.386 0.400 1 461 45 45 VAL CG1 C 21.116 0.400 1 462 45 45 VAL CG2 C 21.116 0.400 1 463 45 45 VAL N N 122.385 0.400 1 464 46 46 ILE H H 8.045 0.020 1 465 46 46 ILE HA H 4.138 0.020 1 466 46 46 ILE HB H 1.885 0.020 1 467 46 46 ILE HD1 H 0.936 0.020 1 468 46 46 ILE HG12 H 1.505 0.020 1 469 46 46 ILE HG13 H 1.505 0.020 1 470 46 46 ILE C C 176.573 0.400 1 471 46 46 ILE CA C 61.413 0.400 1 472 46 46 ILE CB C 38.356 0.400 1 473 46 46 ILE CD1 C 12.542 0.400 1 474 46 46 ILE CG1 C 27.539 0.400 1 475 46 46 ILE CG2 C 17.412 0.400 1 476 46 46 ILE N N 125.491 0.400 1 477 47 47 ILE H H 8.332 0.020 1 478 47 47 ILE HA H 4.177 0.020 1 479 47 47 ILE HB H 1.916 0.020 1 480 47 47 ILE HD1 H 0.962 0.020 1 481 47 47 ILE HG12 H 1.25 0.020 1 482 47 47 ILE HG13 H 1.25 0.020 1 483 47 47 ILE C C 176.554 0.400 1 484 47 47 ILE CA C 61.374 0.400 1 485 47 47 ILE CB C 38.377 0.400 1 486 47 47 ILE CD1 C 12.614 0.400 1 487 47 47 ILE CG1 C 27.503 0.400 1 488 47 47 ILE CG2 C 17.367 0.400 1 489 47 47 ILE N N 126.147 0.400 1 490 48 48 GLU H H 8.587 0.020 1 491 48 48 GLU HA H 4.141 0.020 1 492 48 48 GLU HB2 H 2.352 0.020 1 493 48 48 GLU HB3 H 2.288 0.020 1 494 48 48 GLU C C 176.29 0.400 1 495 48 48 GLU CA C 56.867 0.400 1 496 48 48 GLU CB C 30.16 0.400 1 497 48 48 GLU CG C 36.339 0.400 1 498 48 48 GLU N N 125.278 0.400 1 499 49 49 GLN H H 8.521 0.020 1 500 49 49 GLN HA H 4.313 0.020 1 501 49 49 GLN HB2 H 2.036 0.020 1 502 49 49 GLN HB3 H 2.036 0.020 1 503 49 49 GLN HG2 H 2.442 0.020 1 504 49 49 GLN HG3 H 2.442 0.020 1 505 49 49 GLN C C 175.798 0.400 1 506 49 49 GLN CA C 55.936 0.400 1 507 49 49 GLN CB C 29.328 0.400 1 508 49 49 GLN CG C 33.808 0.400 1 509 49 49 GLN N N 125.675 0.400 1 510 50 50 ALA H H 8.414 0.020 1 511 50 50 ALA HA H 4.356 0.020 1 512 50 50 ALA HB H 1.425 0.020 1 513 50 50 ALA C C 177.553 0.400 1 514 50 50 ALA CA C 52.833 0.400 1 515 50 50 ALA CB C 19.162 0.400 1 516 50 50 ALA N N 124.988 0.400 1 517 51 51 ASN H H 8.467 0.020 1 518 51 51 ASN HA H 4.738 0.020 1 519 51 51 ASN HB2 H 2.776 0.020 1 520 51 51 ASN HB3 H 2.878 0.020 1 521 51 51 ASN C C 174.232 0.400 1 522 51 51 ASN CA C 53.358 0.400 1 523 51 51 ASN CB C 38.847 0.400 1 524 51 51 ASN N N 118.053 0.400 1 525 52 52 LYS H H 7.943 0.020 1 526 52 52 LYS HA H 4.195 0.020 1 527 52 52 LYS HD2 H 1.767 0.020 1 528 52 52 LYS HD3 H 1.767 0.020 1 529 52 52 LYS HG2 H 1.423 0.020 1 530 52 52 LYS HG3 H 1.423 0.020 1 531 52 52 LYS CA C 57.852 0.400 1 532 52 52 LYS CB C 33.585 0.400 1 533 52 52 LYS N N 126.444 0.400 1 stop_ save_