data_6348 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C, 15N solid state NMR chemical shift assignments for the intrinsic transmembrane light-harvesting 2 protein complex ; _BMRB_accession_number 6348 _BMRB_flat_file_name bmr6348.str _Entry_type original _Submission_date 2004-10-12 _Accession_date 2004-10-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The LH2 complex is an intrinsic transmembrane protein complex, consisting of nine identical units. Each subunit consist of an alpha- and a beta subunit. Three bacteriochlorophylls and 2 carotenoids are embedded in the protein and are important for the function of the protein, i.e. light-harvesting. The protein has been assigned sequence specifically by solid state NMR in combination with pattern labeling. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Gammeren' Adriaan J. . 2 Hulsbergen Frans B. . 3 Hollander Johan G. . 4 'de Groot' Huub J.M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 310 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-06-02 original author . stop_ _Original_release_date 2005-06-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Residual backbone and side-chain 13C and 15N resonance assignments of the intrinsic transmembrane light-harvesting 2 protein complex by solid state Magic Angle Spinning NMR spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15754054 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Gammeren' Adriaan J. . 2 Hulsbergen Frans B. . 3 Hollander Johan G. . 4 'de Groot' Huub J.M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 279 _Page_last 293 _Year 2005 _Details . loop_ _Keyword 'transmembrane protein NMR assignment' 'solid state NMR' 'light-harvesting complex' stop_ save_ ################################## # Molecular system description # ################################## save_molecular_system_LH2 _Saveframe_category molecular_system _Mol_system_name 'light-harvesting 2 protein complex' _Abbreviation_common 'light-harvesting 2 protein complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Chain 1, Alpha-subunit' $Alpha-subunit 'Chain 1, Beta-subunit' $Beta-subunit 'Chain 2, Alpha-subunit' $Alpha-subunit 'Chain 2, Beta-subunit' $Beta-subunit 'Chain 3, Alpha-subunit' $Alpha-subunit 'Chain 3, Beta-subunit' $Beta-subunit 'Chain 4, Alpha-subunit' $Alpha-subunit 'Chain 4, Beta-subunit' $Beta-subunit 'Chain 5, Alpha-subunit' $Alpha-subunit 'Chain 5, Beta-subunit' $Beta-subunit 'Chain 6, Alpha-subunit' $Alpha-subunit 'Chain 6, Beta-subunit' $Beta-subunit 'Chain 7, Alpha-subunit' $Alpha-subunit 'Chain 7, Beta-subunit' $Beta-subunit 'Chain 8, Alpha-subunit' $Alpha-subunit 'Chain 8, Beta-subunit' $Beta-subunit 'Chain 9, Alpha-subunit' $Alpha-subunit 'Chain 9, Beta-subunit' $Beta-subunit 'bacteriochlorophylls A, 1' $BCL 'bacteriochlorophylls A, 2' $BCL 'bacteriochlorophylls A, 3' $BCL 'rhodopin glucoside, 1' $RG1 'rhodopin glucoside, 2' $RG1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state multimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Chain 1, Alpha-subunit' 2 'Chain 1, Beta-subunit' 1 'Chain 2, Alpha-subunit' 2 'Chain 2, Beta-subunit' 1 'Chain 3, Alpha-subunit' 2 'Chain 3, Beta-subunit' 1 'Chain 4, Alpha-subunit' 2 'Chain 4, Beta-subunit' 1 'Chain 5, Alpha-subunit' 2 'Chain 5, Beta-subunit' 1 'Chain 6, Alpha-subunit' 2 'Chain 6, Beta-subunit' 1 'Chain 7, Alpha-subunit' 2 'Chain 7, Beta-subunit' 1 'Chain 8, Alpha-subunit' 2 'Chain 8, Beta-subunit' 1 'Chain 9, Alpha-subunit' 2 'Chain 9, Beta-subunit' stop_ loop_ _Biological_function light-harvesting stop_ _Database_query_date . _Details ; The light-harvesting complex consist of 9 monomeric units. Each unit consists of 2 different subunits. ; save_ ######################## # Monomeric polymers # ######################## save_Alpha-subunit _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-subunit _Name_variant LH2 _Abbreviation_common LH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details 'The Alpha-subunit consist of 53 residues.' ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; MNQGKIWTVVNPAIGIPALL GSVTVIAILVHLAILSHTTW FPAYWQGGVKKAA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 GLN 4 GLY 5 LYS 6 ILE 7 TRP 8 THR 9 VAL 10 VAL 11 ASN 12 PRO 13 ALA 14 ILE 15 GLY 16 ILE 17 PRO 18 ALA 19 LEU 20 LEU 21 GLY 22 SER 23 VAL 24 THR 25 VAL 26 ILE 27 ALA 28 ILE 29 LEU 30 VAL 31 HIS 32 LEU 33 ALA 34 ILE 35 LEU 36 SER 37 HIS 38 THR 39 THR 40 TRP 41 PHE 42 PRO 43 ALA 44 TYR 45 TRP 46 GLN 47 GLY 48 GLY 49 VAL 50 LYS 51 LYS 52 ALA 53 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 1KZU "Integral Membrane Peripheral Light Harvesting Complex From Rhodopseudomonas Acidophila Strain 10050" 100.00 41 100.00 100.00 9.95e-20 PDB 1NKZ "Crystal Structure Of Lh2 B800-850 From Rps. Acidophila At 2.0 Angstrom Resolution" 100.00 41 100.00 100.00 9.95e-20 PDB 2FKW "Structure Of Lh2 From Rps. Acidophila Crystallized In Lipidic Mesophases" 100.00 41 100.00 100.00 9.95e-20 EMBL CAB52385 "LH2beta5 [Rhodoblastus acidophilus]" 100.00 42 97.56 97.56 4.26e-19 EMBL CAB52387 "LH2beta6 [Rhodoblastus acidophilus]" 100.00 42 100.00 100.00 8.51e-20 EMBL CAB52389 "LH2beta7 [Rhodoblastus acidophilus]" 100.00 46 100.00 100.00 9.34e-20 PRF 1404442B "B800-850 antenna peptide beta" 100.00 41 100.00 100.00 9.95e-20 SP P26790 "RecName: Full=Light-harvesting protein B-800/850 beta chain; AltName: Full=Antenna pigment protein beta chain [Rhodoblastus aci" 100.00 41 100.00 100.00 9.95e-20 stop_ save_ save_Beta-subunit _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Beta-subunit _Name_variant LH2 _Abbreviation_common LH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details 'The Beta-subunit consist of 41 residues' _Residue_count 41 _Mol_residue_sequence ; ATLTAEQSEELHKYVIDGTR VFLGLALVAHFLAFSATPWL H ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 LEU 4 THR 5 ALA 6 GLU 7 GLN 8 SER 9 GLU 10 GLU 11 LEU 12 HIS 13 LYS 14 TYR 15 VAL 16 ILE 17 ASP 18 GLY 19 THR 20 ARG 21 VAL 22 PHE 23 LEU 24 GLY 25 LEU 26 ALA 27 LEU 28 VAL 29 ALA 30 HIS 31 PHE 32 LEU 33 ALA 34 PHE 35 SER 36 ALA 37 THR 38 PRO 39 TRP 40 LEU 41 HIS stop_ _Sequence_homology_query_date 2010-09-18 _Sequence_homology_query_revised_last_date 2009-10-07 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 1KZU 'Integral Membrane Peripheral Light Harvesting Complex From Rhodopseudomonas Acidophila Strain 10050' 100.00 41 100.00 100.00 7.85e-15 PDB 1NKZ 'Crystal Structure Of Lh2 B800-850 From Rps. Acidophila At 2.0 Angstrom Resolution' 100.00 41 100.00 100.00 7.85e-15 PDB 2FKW 'Structure Of Lh2 From Rps. Acidophila Crystallized In Lipidic Mesophases' 100.00 41 100.00 100.00 7.85e-15 EMBL CAB52387 'LH2beta6 [Rhodoblastus acidophilus]' 100.00 42 100.00 100.00 6.87e-15 EMBL CAB52389 'LH2beta7 [Rhodoblastus acidophilus]' 100.00 46 100.00 100.00 6.99e-15 PRF 1404442B 'B800-850 antenna peptide beta' 100.00 41 100.00 100.00 7.85e-15 SP P26790 'RecName: Full=Light-harvesting protein B-800/850 beta chain; AltName: Full=Antenna pigment protein beta chain' 100.00 41 100.00 100.00 7.85e-15 stop_ save_ ############# # Ligands # ############# save_RG1 _Saveframe_category ligand _Mol_type "non-polymer (D-saccharide)" _Name_common "RG1 (RHODOPIN GLUCOSIDE)" _BMRB_code . _PDB_code RG1 _Molecular_mass 715.013 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 17 15:10:52 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? C5' C5' C . 0 . ? C6' C6' C . 0 . ? O1' O1' O . 0 . ? O2' O2' O . 0 . ? O3' O3' O . 0 . ? O4' O4' O . 0 . ? O5' O5' O . 0 . ? O6' O6' O . 0 . ? C1 C1 C . 0 . ? CM1 CM1 C . 0 . ? CM2 CM2 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? CM3 CM3 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? CM4 CM4 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? CM5 CM5 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? CM6 CM6 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? CM7 CM7 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? CM8 CM8 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? CM9 CM9 C . 0 . ? CM0 CM0 C . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H5' H5' H . 0 . ? H6'1 H6'1 H . 0 . ? H6'2 H6'2 H . 0 . ? HO2' HO2' H . 0 . ? HO3' HO3' H . 0 . ? HO4' HO4' H . 0 . ? HO6' HO6' H . 0 . ? HM11 HM11 H . 0 . ? HM12 HM12 H . 0 . ? HM13 HM13 H . 0 . ? HM21 HM21 H . 0 . ? HM22 HM22 H . 0 . ? HM23 HM23 H . 0 . ? H21A H21A H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? HM31 HM31 H . 0 . ? HM32 HM32 H . 0 . ? HM33 HM33 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? HM41 HM41 H . 0 . ? HM42 HM42 H . 0 . ? HM43 HM43 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? HM51 HM51 H . 0 . ? HM52 HM52 H . 0 . ? HM53 HM53 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? HM61 HM61 H . 0 . ? HM62 HM62 H . 0 . ? HM63 HM63 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? HM71 HM71 H . 0 . ? HM72 HM72 H . 0 . ? HM73 HM73 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? HM81 HM81 H . 0 . ? HM82 HM82 H . 0 . ? HM83 HM83 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? HM91 HM91 H . 0 . ? HM92 HM92 H . 0 . ? HM93 HM93 H . 0 . ? HM01 HM01 H . 0 . ? HM02 HM02 H . 0 . ? HM03 HM03 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1' C2' ? ? SING C1' O1' ? ? SING C1' O5' ? ? SING C1' H1' ? ? SING C2' C3' ? ? SING C2' O2' ? ? SING C2' H2' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' C5' ? ? SING C4' O4' ? ? SING C4' H4' ? ? SING C5' C6' ? ? SING C5' O5' ? ? SING C5' H5' ? ? SING C6' O6' ? ? SING C6' H6'1 ? ? SING C6' H6'2 ? ? SING O1' C1 ? ? SING O2' HO2' ? ? SING O3' HO3' ? ? SING O4' HO4' ? ? SING O6' HO6' ? ? SING C1 CM1 ? ? SING C1 CM2 ? ? SING C1 C2 ? ? SING CM1 HM11 ? ? SING CM1 HM12 ? ? SING CM1 HM13 ? ? SING CM2 HM21 ? ? SING CM2 HM22 ? ? SING CM2 HM23 ? ? SING C2 C3 ? ? SING C2 H21A ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 CM3 ? ? DOUB C5 C6 ? ? SING CM3 HM31 ? ? SING CM3 HM32 ? ? SING CM3 HM33 ? ? SING C6 C7 ? ? SING C6 H6 ? ? DOUB C7 C8 ? ? SING C7 H7 ? ? SING C8 C9 ? ? SING C8 H8 ? ? SING C9 CM4 ? ? DOUB C9 C10 ? ? SING CM4 HM41 ? ? SING CM4 HM42 ? ? SING CM4 HM43 ? ? SING C10 C11 ? ? SING C10 H10 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H12 ? ? SING C13 CM5 ? ? DOUB C13 C14 ? ? SING CM5 HM51 ? ? SING CM5 HM52 ? ? SING CM5 HM53 ? ? SING C14 C15 ? ? SING C14 H14 ? ? DOUB C15 C16 ? ? SING C15 H15 ? ? SING C16 C17 ? ? SING C16 H16 ? ? DOUB C17 C18 ? ? SING C17 H17 ? ? SING C18 CM6 ? ? SING C18 C19 ? ? SING CM6 HM61 ? ? SING CM6 HM62 ? ? SING CM6 HM63 ? ? DOUB C19 C20 ? ? SING C19 H19 ? ? SING C20 C21 ? ? SING C20 H20 ? ? DOUB C21 C22 ? ? SING C21 H21 ? ? SING C22 CM7 ? ? SING C22 C23 ? ? SING CM7 HM71 ? ? SING CM7 HM72 ? ? SING CM7 HM73 ? ? DOUB C23 C24 ? ? SING C23 H23 ? ? SING C24 C25 ? ? SING C24 H24 ? ? DOUB C25 C26 ? ? SING C25 H25 ? ? SING C26 CM8 ? ? SING C26 C27 ? ? SING CM8 HM81 ? ? SING CM8 HM82 ? ? SING CM8 HM83 ? ? DOUB C27 C28 ? ? SING C27 H27 ? ? SING C28 C29 ? ? SING C28 H28 ? ? DOUB C29 C30 ? ? SING C29 H29 ? ? SING C30 CM9 ? ? SING C30 CM0 ? ? SING CM9 HM91 ? ? SING CM9 HM92 ? ? SING CM9 HM93 ? ? SING CM0 HM01 ? ? SING CM0 HM02 ? ? SING CM0 HM03 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_BCL _Saveframe_category ligand _Mol_type non-polymer _Name_common "BCL (BACTERIOCHLOROPHYLL A)" _BMRB_code . _PDB_code BCL _Molecular_mass 911.504 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 17 15:12:04 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . -1 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? OBB OBB O . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . -1 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? OBD OBD O . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? CED CED C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? H2A H2A H . 0 . ? H3A H3A H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? H2C H2C H . 0 . ? H3C H3C H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC1 HAC1 H . 0 . ? HAC2 HAC2 H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HBD HBD H . 0 . ? HED1 HED1 H . 0 . ? HED2 HED2 H . 0 . ? HED3 HED3 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H2 H2 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H8 H8 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H93 H93 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H13 H13 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H18 H18 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING MG NA ? ? SING MG NB ? ? SING MG NC ? ? SING MG ND ? ? SING CHA C1A ? ? DOUB CHA C4D ? ? SING CHA CBD ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? SING CHD C4C ? ? DOUB CHD C1D ? ? SING CHD HHD ? ? DOUB NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? SING C2A C3A ? ? SING C2A CAA ? ? SING C2A H2A ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING C3A H3A ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A C1 ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? DOUB C3B C4B ? ? SING C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? DOUB CAB OBB ? ? SING CAB CBB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? DOUB NC C4C ? ? SING C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C2C H2C ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C3C H3C ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC1 ? ? SING CAC HAC2 ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? SING C1D C2D ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? DOUB CAD OBD ? ? SING CAD CBD ? ? SING CBD CGD ? ? SING CBD HBD ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D CED ? ? SING CED HED1 ? ? SING CED HED2 ? ? SING CED HED3 ? ? SING C1 C2 ? ? SING C1 H11 ? ? SING C1 H12 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C4 H43 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 C10 ? ? SING C8 H8 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C9 H93 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 C15 ? ? SING C13 H13 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 C19 ? ? SING C18 C20 ? ? SING C18 H18 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? 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 _Strain $Alpha-subunit 'purple bacterium' 1074 Bacteria . Rhodopseudomonas acidophila 10050 $Beta-subunit 'purple bacterium' 1074 Bacteria . Rhodopseudomonas acidophila 10050 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 $Alpha-subunit 'Purified from the natural source' . . . . . $Beta-subunit 'Purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details 'Solid state NMR in combination with pattern labeling.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alpha-subunit . mM . $Beta-subunit . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . n/a temperature 253 0.1 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 Tyrosine(HCl) N 15 nitrogen ppm 0 external direct . . . 1.0 $entry_citation $entry_citation Tyrosine(HCl) C 13 'Carbonyl carbon' ppm 0 external direct . . . 1.0 $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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details 'sequence A-subunit MNQGKIWTVVNPAIGIPALLGSVTVIAILVHLAILSHTTWFPAYWQGGVKKAA' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Chain 1, Alpha-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 MET N N 87.6 0.3 . 2 . 1 MET CA C 55.3 0.3 . 3 . 1 MET C C 169.8 0.3 . 4 . 1 MET CB C 31.2 0.3 . 5 . 1 MET CG C 27.8 0.3 . 6 . 2 ASN N N 123.5 0.3 . 7 . 2 ASN CA C 46.8 0.3 . 8 . 2 ASN C C 172.4 0.3 . 9 . 2 ASN CB C 34.9 0.3 . 10 . 3 GLN N N 112.8 0.3 . 11 . 3 GLN CA C 53.7 0.3 . 12 . 4 GLY N N 104.7 0.3 . 13 . 4 GLY CA C 42.6 0.3 . 14 . 4 GLY C C 170.9 0.3 . 15 . 5 LYS N N 113.6 0.3 . 16 . 6 ILE CA C 57.6 0.3 . 17 . 6 ILE C C 174.0 0.3 . 18 . 6 ILE CB C 36.5 0.3 . 19 . 6 ILE CG2 C 14.1 0.3 . 20 . 6 ILE CG1 C 25.3 0.3 . 21 . 6 ILE CD1 C 9.0 0.3 . 22 . 7 TRP N N 121.0 0.3 . 23 . 7 TRP CA C 51.4 0.3 . 24 . 7 TRP C C 172.0 0.3 . 25 . 7 TRP CB C 24.1 0.3 . 26 . 7 TRP CG C 109.1 0.3 . 27 . 7 TRP CD1 C 125.5 0.3 . 28 . 7 TRP NE1 N 135.6 0.3 . 29 . 7 TRP CE2 C 137.7 0.3 . 30 . 8 THR N N 110.2 0.3 . 31 . 8 THR CA C 56.7 0.3 . 32 . 8 THR C C 174.4 0.3 . 33 . 8 THR CB C 64.1 0.3 . 34 . 8 THR CG2 C 17.8 0.3 . 35 . 10 VAL N N 120.5 0.3 . 36 . 10 VAL CA C 57.2 0.3 . 37 . 10 VAL C C 170.3 0.3 . 38 . 10 VAL CB C 29.2 0.3 . 39 . 10 VAL CG1 C 17.7 0.3 . 40 . 10 VAL CG2 C 19.0 0.3 . 41 . 11 ASN N N 125.0 0.3 . 42 . 11 ASN CA C 48.0 0.3 . 43 . 11 ASN C C 173.6 0.3 . 44 . 11 ASN CB C 37.6 0.3 . 45 . 11 ASN CG C 176.3 0.3 . 46 . 12 PRO N N 144.8 0.3 . 47 . 12 PRO CA C 61.5 0.3 . 48 . 12 PRO C C 172.9 0.3 . 49 . 12 PRO CB C 28.6 0.3 . 50 . 12 PRO CG C 22.9 0.3 . 51 . 12 PRO CD C 47.5 0.3 . 52 . 13 ALA N N 115.3 0.3 . 53 . 13 ALA CA C 51.5 0.3 . 54 . 13 ALA C C 177.1 0.3 . 55 . 13 ALA CB C 14.7 0.3 . 56 . 14 ILE N N 119.7 0.3 . 57 . 14 ILE CA C 61.1 0.3 . 58 . 14 ILE C C 174.6 0.3 . 59 . 14 ILE CB C 33.6 0.3 . 60 . 14 ILE CG2 C 14.5 0.3 . 61 . 14 ILE CG1 C 22.6 0.3 . 62 . 14 ILE CD1 C 12.0 0.3 . 63 . 15 GLY N N 105.0 0.3 . 64 . 15 GLY CA C 43.9 0.3 . 65 . 15 GLY C C 170.1 0.3 . 66 . 16 ILE N N 117.3 0.3 . 67 . 16 ILE CA C 62.9 0.3 . 68 . 16 ILE C C 171.4 0.3 . 69 . 16 ILE CB C 30.2 0.3 . 70 . 16 ILE CG2 C 12.7 0.3 . 71 . 16 ILE CG1 C 24.0 0.3 . 72 . 16 ILE CD1 C 8.8 0.3 . 73 . 17 PRO N N 131.7 0.3 . 74 . 17 PRO CA C 62.5 0.3 . 75 . 17 PRO C C 173.9 0.3 . 76 . 17 PRO CB C 28.2 0.3 . 77 . 17 PRO CG C 25.4 0.3 . 78 . 17 PRO CD C 45.5 0.3 . 79 . 18 ALA CA C 51.3 0.3 . 80 . 18 ALA CB C 14.9 0.3 . 81 . 19 LEU CB C 37.2 0.3 . 82 . 19 LEU CG C 22.0 0.3 . 83 . 19 LEU CD1 C 20.0 0.3 . 84 . 19 LEU CD2 C 18.5 0.3 . 85 . 20 LEU N N 120.2 0.3 . 86 . 20 LEU CA C 49.6 0.3 . 87 . 20 LEU C C 174.5 0.3 . 88 . 20 LEU CB C 41.5 0.3 . 89 . 20 LEU CG C 23.6 0.3 . 90 . 20 LEU CD1 C 23.6 0.3 . 91 . 20 LEU CD2 C 18.6 0.3 . 92 . 21 GLY N N 108.8 0.3 . 93 . 21 GLY CA C 44.3 0.3 . 94 . 21 GLY C C 172.1 0.3 . 95 . 22 SER N N 118.8 0.3 . 96 . 22 SER CA C 59.8 0.3 . 97 . 22 SER C C 171.5 0.3 . 98 . 22 SER CB C 60.7 0.3 . 99 . 23 VAL N N 120.6 0.3 . 100 . 23 VAL CA C 63.9 0.3 . 101 . 23 VAL C C 173.3 0.3 . 102 . 23 VAL CB C 29.1 0.3 . 103 . 23 VAL CG1 C 18.3 0.3 . 104 . 23 VAL CG2 C 19.1 0.3 . 105 . 24 THR N N 115.0 0.3 . 106 . 24 THR CA C 64.1 0.3 . 107 . 24 THR CB C 65.2 0.3 . 108 . 25 VAL N N 122.9 0.3 . 109 . 25 VAL CA C 62.7 0.3 . 110 . 25 VAL C C 175.3 0.3 . 111 . 25 VAL CG1 C 17.6 0.3 . 112 . 25 VAL CG2 C 19.1 0.3 . 113 . 26 ILE N N 124.0 0.3 . 114 . 26 ILE CA C 58.4 0.3 . 115 . 26 ILE C C 170.4 0.3 . 116 . 26 ILE CB C 33.4 0.3 . 117 . 26 ILE CG2 C 12.3 0.3 . 118 . 26 ILE CG1 C 25.2 0.3 . 119 . 26 ILE CD1 C 10.45 0.3 . 120 . 27 ALA N N 120.8 0.3 . 121 . 27 ALA CA C 51.5 0.3 . 122 . 27 ALA C C 177.2 0.3 . 123 . 27 ALA CB C 15.3 0.3 . 124 . 28 ILE N N 119.3 0.3 . 125 . 28 ILE CA C 63.3 0.3 . 126 . 28 ILE C C 172.4 0.3 . 127 . 28 ILE CB C 34.3 0.3 . 128 . 28 ILE CG2 C 13.0 0.3 . 129 . 28 ILE CG1 C 26.3 0.3 . 130 . 28 ILE CD1 C 9.0 0.3 . 131 . 29 LEU N N 120.5 0.3 . 132 . 29 LEU CA C 54.3 0.3 . 133 . 29 LEU CB C 37.5 0.3 . 134 . 29 LEU CG C 22.6 0.3 . 135 . 29 LEU CD1 C 17.7 0.3 . 136 . 29 LEU CD2 C 19.1 0.3 . 137 . 30 VAL N N 118.3 0.3 . 138 . 30 VAL CA C 63.2 0.3 . 139 . 30 VAL C C 173.5 0.3 . 140 . 30 VAL CB C 26.9 0.3 . 141 . 30 VAL CG1 C 15.1 0.3 . 142 . 30 VAL CG2 C 17.4 0.3 . 143 . 31 HIS N N 112.4 0.3 . 144 . 31 HIS CA C 58.5 0.3 . 145 . 31 HIS C C 173.0 0.3 . 146 . 31 HIS CB C 23.4 0.3 . 147 . 31 HIS CG C 125.1 0.3 . 148 . 31 HIS CD2 C 118.2 0.3 . 149 . 31 HIS NE2 N 168.1 0.3 . 150 . 32 LEU CA C 53.8 0.3 . 151 . 32 LEU C C 173.7 0.3 . 152 . 32 LEU CB C 38.0 0.3 . 153 . 32 LEU CG C 23.2 0.3 . 154 . 32 LEU CD1 C 16.5 0.3 . 155 . 32 LEU CD2 C 21.6 0.3 . 156 . 33 ALA N N 120.4 0.3 . 157 . 33 ALA CA C 51.6 0.3 . 158 . 33 ALA C C 176.4 0.3 . 159 . 33 ALA CB C 13.2 0.3 . 160 . 34 ILE N N 121.4 0.3 . 161 . 34 ILE CA C 62.4 0.3 . 162 . 34 ILE C C 172.9 0.3 . 163 . 34 ILE CB C 33.7 0.3 . 164 . 34 ILE CG2 C 13.3 0.3 . 165 . 34 ILE CG1 C 25.3 0.3 . 166 . 34 ILE CD1 C 10.6 0.3 . 167 . 35 LEU N N 119.0 0.3 . 168 . 35 LEU CA C 54.4 0.3 . 169 . 35 LEU CB C 37.9 0.3 . 170 . 35 LEU CG C 22.7 0.3 . 171 . 35 LEU CD1 C 17.8 0.3 . 172 . 35 LEU CD2 C 20.6 0.3 . 173 . 36 SER N N 114.9 0.3 . 174 . 36 SER CA C 58.3 0.3 . 175 . 36 SER C C 173.1 0.3 . 176 . 36 SER CB C 59.8 0.3 . 177 . 38 THR N N 105.0 0.3 . 178 . 38 THR CA C 56.1 0.3 . 179 . 38 THR C C 170.6 0.3 . 180 . 38 THR CB C 70.6 0.3 . 181 . 39 THR N N 107.2 0.3 . 182 . 39 THR CA C 56.0 0.3 . 183 . 39 THR C C 169.0 0.3 . 184 . 39 THR CB C 64.1 0.3 . 185 . 40 TRP N N 118.6 0.3 . 186 . 40 TRP CA C 53.5 0.3 . 187 . 40 TRP C C 173.7 0.3 . 188 . 40 TRP CB C 25.9 0.3 . 189 . 40 TRP CG C 108.9 0.3 . 190 . 40 TRP CD1 C 119.7 0.3 . 191 . 40 TRP NE1 N 125.2 0.3 . 192 . 40 TRP CE2 C 134.9 0.3 . 193 . 41 PHE N N 122.4 0.3 . 194 . 41 PHE CA C 54.9 0.3 . 195 . 41 PHE C C 169.9 0.3 . 196 . 41 PHE CB C 30.8 0.3 . 197 . 41 PHE CG C 134.7 0.3 . 198 . 42 PRO N N 135.3 0.3 . 199 . 42 PRO CA C 63.0 0.3 . 200 . 42 PRO C C 174.5 0.3 . 201 . 42 PRO CB C 28.0 0.3 . 202 . 42 PRO CG C 25.0 0.3 . 203 . 42 PRO CD C 46.1 0.3 . 204 . 43 ALA N N 120.8 0.3 . 205 . 43 ALA CA C 50.4 0.3 . 206 . 43 ALA C C 178.8 0.3 . 207 . 43 ALA CB C 14.9 0.3 . 208 . 44 TYR N N 124.1 0.3 . 209 . 44 TYR CA C 51.6 0.3 . 210 . 44 TYR C C 177.2 0.3 . 211 . 44 TYR CB C 44.2 0.3 . 212 . 45 TRP N N 118.6 0.3 . 213 . 45 TRP CA C 54.0 0.3 . 214 . 45 TRP C C 173.6 0.3 . 215 . 45 TRP CB C 25.8 0.3 . 216 . 45 TRP CG C 105.3 0.3 . 217 . 45 TRP CD1 C 126.1 0.3 . 218 . 45 TRP NE1 N 133.7 0.3 . 219 . 45 TRP CE2 C 136.3 0.3 . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details 'sequence B-subunit ATLTAEQSEELHKYVIDGTRVFLGLALVAHFLAFSATPWLH' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Chain 1, Beta-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 ALA N N 77.1 0.3 . 2 . 1 ALA CA C 47.5 0.3 . 3 . 1 ALA C C 171.2 0.3 . 4 . 1 ALA CB C 16.3 0.3 . 5 . 2 THR N N 108.9 0.3 . 6 . 2 THR CA C 58.8 0.3 . 7 . 2 THR C C 170.3 0.3 . 8 . 2 THR CB C 66.0 0.3 . 9 . 2 THR CG2 C 17.1 0.3 . 10 . 3 LEU N N 115.9 0.3 . 11 . 3 LEU CA C 54.4 0.3 . 12 . 3 LEU C C 177.1 0.3 . 13 . 3 LEU CB C 38.3 0.3 . 14 . 3 LEU CG C 24.1 0.3 . 15 . 3 LEU CD1 C 22.1 0.3 . 16 . 3 LEU CD2 C 18.4 0.3 . 17 . 4 THR N N 106.1 0.3 . 18 . 4 THR CA C 58.7 0.3 . 19 . 4 THR C C 170.6 0.3 . 20 . 4 THR CB C 66.8 0.3 . 21 . 4 THR CG2 C 16.8 0.3 . 22 . 5 ALA N N 118.0 0.3 . 23 . 5 ALA CA C 51.5 0.3 . 24 . 5 ALA CB C 14.3 0.3 . 25 . 6 GLU N N 118.1 0.3 . 26 . 6 GLU CA C 54.1 0.3 . 27 . 6 GLU C C 176.1 0.3 . 28 . 6 GLU CB C 25.9 0.3 . 29 . 6 GLU CG C 30.5 0.3 . 30 . 7 GLN N N 120.9 0.3 . 31 . 7 GLN CA C 48.2 0.3 . 32 . 7 GLN C C 174.0 0.3 . 33 . 7 GLN CB C 21.8 0.3 . 34 . 7 GLN CG C 26.8 0.3 . 35 . 8 SER N N 110.2 0.3 . 36 . 8 SER CA C 57.3 0.3 . 37 . 8 SER C C 173.6 0.3 . 38 . 8 SER CB C 59.6 0.3 . 39 . 10 GLU N N 117.2 0.3 . 40 . 10 GLU CA C 55.1 0.3 . 41 . 10 GLU C C 178.3 0.3 . 42 . 10 GLU CB C 25.2 0.3 . 43 . 10 GLU CG C 30.8 0.3 . 44 . 12 HIS N N 119.4 0.3 . 45 . 12 HIS CA C 56.0 0.3 . 46 . 12 HIS C C 173.8 0.3 . 47 . 12 HIS CB C 27.6 0.3 . 48 . 12 HIS CG C 132.9 0.3 . 49 . 12 HIS CD2 C 113.5 0.3 . 50 . 12 HIS NE2 N 166.4 0.3 . 51 . 13 LYS N N 114.5 0.3 . 52 . 13 LYS CA C 50.4 0.3 . 53 . 13 LYS C C 170.7 0.3 . 54 . 13 LYS CB C 31.0 0.3 . 55 . 13 LYS CG C 23.4 0.3 . 56 . 13 LYS CD C 27.8 0.3 . 57 . 15 VAL N N 114.2 0.3 . 58 . 15 VAL CA C 62.1 0.3 . 59 . 15 VAL CB C 27.7 0.3 . 60 . 15 VAL CG1 C 19.0 0.3 . 61 . 15 VAL CG2 C 17.1 0.3 . 62 . 16 ILE N N 123.6 0.3 . 63 . 16 ILE CA C 57.6 0.3 . 64 . 16 ILE C C 174.8 0.3 . 65 . 16 ILE CB C 31.1 0.3 . 66 . 16 ILE CG2 C 22.1 0.3 . 67 . 16 ILE CG1 C 12.9 0.3 . 68 . 16 ILE CD1 C 2.7 0.3 . 69 . 17 ASP N N 115.6 0.3 . 70 . 17 ASP CA C 50.0 0.3 . 71 . 17 ASP C C 173.6 0.3 . 72 . 17 ASP CB C 37.6 0.3 . 73 . 18 GLY N N 105.5 0.3 . 74 . 18 GLY CA C 44.2 0.3 . 75 . 18 GLY C C 170.8 0.3 . 76 . 19 THR N N 106.4 0.3 . 77 . 19 THR CA C 58.0 0.3 . 78 . 19 THR C C 176.0 0.3 . 79 . 19 THR CB C 65.8 0.3 . 80 . 19 THR CG2 C 17.5 0.3 . 81 . 20 ARG CA C 56.9 0.3 . 82 . 20 ARG C C 171.4 0.3 . 83 . 20 ARG CB C 26.8 0.3 . 84 . 20 ARG CG C 25.5 0.3 . 85 . 20 ARG CD C 41.1 0.3 . 86 . 20 ARG NE N 81.2 0.3 . 87 . 20 ARG CZ C 156.2 0.3 . 88 . 20 ARG NH1 N 76.6 0.3 . 89 . 20 ARG NH2 N 70.1 0.3 . 90 . 22 PHE N N 120.6 0.3 . 91 . 22 PHE CA C 54.4 0.3 . 92 . 22 PHE CB C 36.2 0.3 . 93 . 23 LEU CA C 53.9 0.3 . 94 . 23 LEU C C 174.5 0.3 . 95 . 23 LEU CB C 37.4 0.3 . 96 . 23 LEU CG C 23.9 0.3 . 97 . 23 LEU CD1 C 22.9 0.3 . 98 . 23 LEU CD2 C 18.8 0.3 . 99 . 24 GLY N N 106.3 0.3 . 100 . 24 GLY CA C 44.0 0.3 . 101 . 24 GLY C C 171.9 0.3 . 102 . 25 LEU N N 119.2 0.3 . 103 . 25 LEU CA C 54.0 0.3 . 104 . 25 LEU CB C 37.4 0.3 . 105 . 25 LEU CG C 23.6 0.3 . 106 . 25 LEU CD1 C 22.1 0.3 . 107 . 25 LEU CD2 C 19.5 0.3 . 108 . 26 ALA N N 120.8 0.3 . 109 . 26 ALA CA C 50.9 0.3 . 110 . 26 ALA CB C 13.9 0.3 . 111 . 27 LEU CA C 54.1 0.3 . 112 . 27 LEU CB C 37.5 0.3 . 113 . 28 VAL N N 120.2 0.3 . 114 . 28 VAL CA C 63.7 0.3 . 115 . 28 VAL C C 173.1 0.3 . 116 . 28 VAL CB C 27.4 0.3 . 117 . 28 VAL CG1 C 20.5 0.3 . 118 . 28 VAL CG2 C 17.6 0.3 . 119 . 29 ALA N N 120.3 0.3 . 120 . 29 ALA CA C 51.4 0.3 . 121 . 29 ALA C C 176.1 0.3 . 122 . 29 ALA CB C 14.4 0.3 . 123 . 30 HIS N N 113.1 0.3 . 124 . 30 HIS CA C 57.8 0.3 . 125 . 30 HIS C C 173.2 0.3 . 126 . 30 HIS CB C 23.4 0.3 . 127 . 30 HIS CG C 125.2 0.3 . 128 . 30 HIS CD2 C 118.8 0.3 . 129 . 30 HIS NE2 N 169.0 0.3 . 130 . 31 PHE N N 120.7 0.3 . 131 . 31 PHE CA C 59.6 0.3 . 132 . 31 PHE C C 173.5 0.3 . 133 . 31 PHE CB C 36.0 0.3 . 134 . 31 PHE CG C 136.2 0.3 . 135 . 32 LEU N N 117.4 0.3 . 136 . 32 LEU CA C 53.7 0.3 . 137 . 32 LEU CB C 38.3 0.3 . 138 . 32 LEU CG C 22.6 0.3 . 139 . 32 LEU CD1 C 20.4 0.3 . 140 . 32 LEU CD2 C 19.1 0.3 . 141 . 33 ALA N N 120.5 0.3 . 142 . 33 ALA CB C 15.5 0.3 . 143 . 33 ALA CA C 51.5 0.3 . 144 . 34 PHE N N 121.5 0.3 . 145 . 34 PHE CA C 58.3 0.3 . 146 . 34 PHE C C 175.8 0.3 . 147 . 34 PHE CB C 34.9 0.3 . 148 . 34 PHE CG C 134.7 0.3 . 149 . 35 SER N N 105.0 0.3 . 150 . 35 SER CA C 55.9 0.3 . 151 . 35 SER CB C 59.7 0.3 . 152 . 36 ALA N N 120.5 0.3 . 153 . 36 ALA CA C 50.5 0.3 . 154 . 36 ALA C C 173.8 0.3 . 155 . 36 ALA CB C 16.8 0.3 . 156 . 37 THR N N 108.6 0.3 . 157 . 37 THR CA C 57.3 0.3 . 158 . 37 THR C C 170.5 0.3 . 159 . 37 THR CB C 67.4 0.3 . 160 . 37 THR CG2 C 17.3 0.3 . 161 . 38 PRO N N 126.5 0.3 . 162 . 38 PRO CA C 58.9 0.3 . 163 . 38 PRO CB C 28.4 0.3 . 164 . 38 PRO CG C 25.2 0.3 . 165 . 38 PRO CD C 46.6 0.3 . 166 . 39 TRP N N 120.5 0.3 . 167 . 39 TRP CA C 55.0 0.3 . 168 . 39 TRP CB C 25.0 0.3 . 169 . 39 TRP CG C 108.5 0.3 . 170 . 39 TRP CD1 C 123.0 0.3 . 171 . 39 TRP NE1 N 128.2 0.3 . 172 . 39 TRP CE2 C 135.4 0.3 . stop_ save_