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 ; 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_ _BMRB_accession_number 6348 _BMRB_flat_file_name bmr6348.str _Entry_type new _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_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count '15N chemical shifts' 81 '13C chemical shifts' 310 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _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 _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 _Page_first 279 _Page_last 293 _Year 2005 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_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_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1KZU . "X-ray structrure" stop_ _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 _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 2008-09-24 _Sequence_homology_query_revised_last_date 2008-09-24 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" 98.11 53 100.00 100.00 9.65e-21 PDB 1NKZ "Crystal Structure Of Lh2 B800-850 From Rps. Acidophila At 2.0 Angstrom Resolution" 98.11 53 100.00 100.00 9.65e-21 PDB 2FKW "Structure Of Lh2 From Rps. Acidophila Crystallized In Lipidic Mesophases" 98.11 53 100.00 100.00 9.65e-21 PRF 1404442A "B800-850 antenna peptide alpha" 100.00 53 100.00 100.00 1.85e-21 SWISS-PROT P26789 "Light-harvesting protein B-800/850 alpha chain (Antenna pigment protein alpha chain)" 100.00 53 100.00 100.00 1.85e-21 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 _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 2008-09-24 _Sequence_homology_query_revised_last_date 2008-09-24 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 5.47e-15 PDB 1NKZ "Crystal Structure Of Lh2 B800-850 From Rps. Acidophila At 2.0 Angstrom Resolution" 100.00 41 100.00 100.00 5.47e-15 PDB 2FKW "Structure Of Lh2 From Rps. Acidophila Crystallized In Lipidic Mesophases" 100.00 41 100.00 100.00 5.47e-15 EMBL CAB52387 "LH2beta6 [Rhodoblastus acidophilus]" 100.00 42 100.00 100.00 4.79e-15 EMBL CAB52389 "LH2beta7 [Rhodoblastus acidophilus]" 100.00 46 100.00 100.00 4.87e-15 PRF 1404442B "B800-850 antenna peptide beta" 100.00 41 100.00 100.00 5.47e-15 SWISS-PROT P26790 "Light-harvesting protein B-800/850 beta chain (Antenna pigment protein beta chain)" 100.00 41 100.00 100.00 5.47e-15 stop_ save_ ############# # Ligands # ############# save_RG1 _Saveframe_category ligand _Mol_type non-polymer _Name_common 'RHODOPIN GLUCOSIDE' _Abbreviation_common RG1 _Name_IUPAC . _BMRB_code RG1 _PDB_code RG1 _Mol_empirical_formula 'C46 H66 O6' _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details . 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 ? ? 'HO2' 'HO2' H ? 0 ? ? 'H3' 'H3' H ? 0 ? ? 'HO3' 'HO3' H ? 0 ? ? 'H4' 'H4' H ? 0 ? ? 'HO4' 'HO4' H ? 0 ? ? 'H5' 'H5' H ? 0 ? ? '1H6' '1H6' H ? 0 ? ? '2H6' '2H6' H ? 0 ? ? 'HO6' 'HO6' H ? 0 ? ? 1HM1 1HM1 H ? 0 ? ? 2HM1 2HM1 H ? 0 ? ? 3HM1 3HM1 H ? 0 ? ? 1HM2 1HM2 H ? 0 ? ? 2HM2 2HM2 H ? 0 ? ? 3HM2 3HM2 H ? 0 ? ? 1H2 1H2 H ? 0 ? ? 2H2 2H2 H ? 0 ? ? 1H3 1H3 H ? 0 ? ? 2H3 2H3 H ? 0 ? ? 1H4 1H4 H ? 0 ? ? 2H4 2H4 H ? 0 ? ? 1HM3 1HM3 H ? 0 ? ? 2HM3 2HM3 H ? 0 ? ? 3HM3 3HM3 H ? 0 ? ? H6 H6 H ? 0 ? ? H7 H7 H ? 0 ? ? H8 H8 H ? 0 ? ? 1HM4 1HM4 H ? 0 ? ? 2HM4 2HM4 H ? 0 ? ? 3HM4 3HM4 H ? 0 ? ? H10 H10 H ? 0 ? ? H11 H11 H ? 0 ? ? H12 H12 H ? 0 ? ? 1HM5 1HM5 H ? 0 ? ? 2HM5 2HM5 H ? 0 ? ? 3HM5 3HM5 H ? 0 ? ? H14 H14 H ? 0 ? ? H15 H15 H ? 0 ? ? H16 H16 H ? 0 ? ? H17 H17 H ? 0 ? ? 1HM6 1HM6 H ? 0 ? ? 2HM6 2HM6 H ? 0 ? ? 3HM6 3HM6 H ? 0 ? ? H19 H19 H ? 0 ? ? H20 H20 H ? 0 ? ? H21 H21 H ? 0 ? ? 1HM7 1HM7 H ? 0 ? ? 2HM7 2HM7 H ? 0 ? ? 3HM7 3HM7 H ? 0 ? ? H23 H23 H ? 0 ? ? H24 H24 H ? 0 ? ? H25 H25 H ? 0 ? ? 1HM8 1HM8 H ? 0 ? ? 2HM8 2HM8 H ? 0 ? ? 3HM8 3HM8 H ? 0 ? ? H27 H27 H ? 0 ? ? H28 H28 H ? 0 ? ? H29 H29 H ? 0 ? ? 1HM9 1HM9 H ? 0 ? ? 2HM9 2HM9 H ? 0 ? ? 3HM9 3HM9 H ? 0 ? ? 1HM0 1HM0 H ? 0 ? ? 2HM0 2HM0 H ? 0 ? ? 3HM0 3HM0 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' 'C1' 'C2' SING 'C1' 'O1' 'C1' 'O1' SING 'C1' 'O5' 'C1' 'O5' SING 'C1' 'H1' 'C1' 'H1' SING 'C2' 'C3' 'C2' 'C3' SING 'C2' 'O2' 'C2' 'O2' SING 'C2' 'H2' 'C2' 'H2' SING 'C3' 'C4' 'C3' 'C4' SING 'C3' 'O3' 'C3' 'O3' SING 'C3' 'H3' 'C3' 'H3' SING 'C4' 'C5' 'C4' 'C5' SING 'C4' 'O4' 'C4' 'O4' SING 'C4' 'H4' 'C4' 'H4' SING 'C5' 'C6' 'C5' 'C6' SING 'C5' 'O5' 'C5' 'O5' SING 'C5' 'H5' 'C5' 'H5' SING 'C6' 'O6' 'C6' 'O6' SING 'C6' '1H6' 'C6' '1H6' SING 'C6' '2H6' 'C6' '2H6' SING 'O1' C1 'O1' C1 SING 'O2' 'HO2' 'O2' 'HO2' SING 'O3' 'HO3' 'O3' 'HO3' SING 'O4' 'HO4' 'O4' 'HO4' SING 'O6' 'HO6' 'O6' 'HO6' SING C1 C2 C1 C2 SING C1 CM1 C1 CM1 SING C1 CM2 C1 CM2 SING CM1 1HM1 CM1 1HM1 SING CM1 2HM1 CM1 2HM1 SING CM1 3HM1 CM1 3HM1 SING CM2 1HM2 CM2 1HM2 SING CM2 2HM2 CM2 2HM2 SING CM2 3HM2 CM2 3HM2 SING C2 C3 C2 C3 SING C2 1H2 C2 1H2 SING C2 2H2 C2 2H2 SING C3 C4 C3 C4 SING C3 1H3 C3 1H3 SING C3 2H3 C3 2H3 SING C4 C5 C4 C5 SING C4 1H4 C4 1H4 SING C4 2H4 C4 2H4 DOUB C5 C6 C5 C6 SING C5 CM3 C5 CM3 SING CM3 1HM3 CM3 1HM3 SING CM3 2HM3 CM3 2HM3 SING CM3 3HM3 CM3 3HM3 SING C6 C7 C6 C7 SING C6 H6 C6 H6 DOUB C7 C8 C7 C8 SING C7 H7 C7 H7 SING C8 C9 C8 C9 SING C8 H8 C8 H8 DOUB C9 C10 C9 C10 SING C9 CM4 C9 CM4 SING CM4 1HM4 CM4 1HM4 SING CM4 2HM4 CM4 2HM4 SING CM4 3HM4 CM4 3HM4 SING C10 C11 C10 C11 SING C10 H10 C10 H10 DOUB C11 C12 C11 C12 SING C11 H11 C11 H11 SING C12 C13 C12 C13 SING C12 H12 C12 H12 DOUB C13 C14 C13 C14 SING C13 CM5 C13 CM5 SING CM5 1HM5 CM5 1HM5 SING CM5 2HM5 CM5 2HM5 SING CM5 3HM5 CM5 3HM5 SING C14 C15 C14 C15 SING C14 H14 C14 H14 DOUB C15 C16 C15 C16 SING C15 H15 C15 H15 SING C16 C17 C16 C17 SING C16 H16 C16 H16 DOUB C17 C18 C17 C18 SING C17 H17 C17 H17 SING C18 C19 C18 C19 SING C18 CM6 C18 CM6 SING CM6 1HM6 CM6 1HM6 SING CM6 2HM6 CM6 2HM6 SING CM6 3HM6 CM6 3HM6 DOUB C19 C20 C19 C20 SING C19 H19 C19 H19 SING C20 C21 C20 C21 SING C20 H20 C20 H20 DOUB C21 C22 C21 C22 SING C21 H21 C21 H21 SING C22 C23 C22 C23 SING C22 CM7 C22 CM7 SING CM7 1HM7 CM7 1HM7 SING CM7 2HM7 CM7 2HM7 SING CM7 3HM7 CM7 3HM7 DOUB C23 C24 C23 C24 SING C23 H23 C23 H23 SING C24 C25 C24 C25 SING C24 H24 C24 H24 DOUB C25 C26 C25 C26 SING C25 H25 C25 H25 SING C26 C27 C26 C27 SING C26 CM8 C26 CM8 SING CM8 1HM8 CM8 1HM8 SING CM8 2HM8 CM8 2HM8 SING CM8 3HM8 CM8 3HM8 DOUB C27 C28 C27 C28 SING C27 H27 C27 H27 SING C28 C29 C28 C29 SING C28 H28 C28 H28 DOUB C29 C30 C29 C30 SING C29 H29 C29 H29 SING C30 CM9 C30 CM9 SING C30 CM0 C30 CM0 SING CM9 1HM9 CM9 1HM9 SING CM9 2HM9 CM9 2HM9 SING CM9 3HM9 CM9 3HM9 SING CM0 1HM0 CM0 1HM0 SING CM0 2HM0 CM0 2HM0 SING CM0 3HM0 CM0 3HM0 stop_ save_ save_BCL _Saveframe_category ligand _Mol_type non-polymer _Name_common 'BACTERIOCHLOROPHYLL A' _Abbreviation_common BCL _Name_IUPAC . _BMRB_code BCL _PDB_code BCL _Mol_empirical_formula 'C55 H74 N4 O6 MG1' _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG ? 0 ? ? CHA CHA C ? 0 ? ? CHB CHB C ? 0 ? ? CHC CHC C ? 0 ? ? CHD CHD C ? 0 ? ? 'N A' 'N A' 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 ? ? 'N B' 'N B' N ? 0 ? ? 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 ? ? 'N C' 'N C' 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 ? ? 'N D' 'N D' N ? 0 ? ? 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 ? ? 1HMA 1HMA H ? 0 ? ? 2HMA 2HMA H ? 0 ? ? 3HMA 3HMA H ? 0 ? ? 1HAA 1HAA H ? 0 ? ? 2HAA 2HAA H ? 0 ? ? 1HBA 1HBA H ? 0 ? ? 2HBA 2HBA H ? 0 ? ? 1HMB 1HMB H ? 0 ? ? 2HMB 2HMB H ? 0 ? ? 3HMB 3HMB H ? 0 ? ? 1HBB 1HBB H ? 0 ? ? 2HBB 2HBB H ? 0 ? ? 3HBB 3HBB H ? 0 ? ? H2C H2C H ? 0 ? ? H3C H3C H ? 0 ? ? 1HMC 1HMC H ? 0 ? ? 2HMC 2HMC H ? 0 ? ? 3HMC 3HMC H ? 0 ? ? 1HAC 1HAC H ? 0 ? ? 2HAC 2HAC H ? 0 ? ? 1HBC 1HBC H ? 0 ? ? 2HBC 2HBC H ? 0 ? ? 3HBC 3HBC H ? 0 ? ? 1HMD 1HMD H ? 0 ? ? 2HMD 2HMD H ? 0 ? ? 3HMD 3HMD H ? 0 ? ? HBD HBD H ? 0 ? ? 1HED 1HED H ? 0 ? ? 2HED 2HED H ? 0 ? ? 3HED 3HED H ? 0 ? ? 1H1 1H1 H ? 0 ? ? 2H1 2H1 H ? 0 ? ? H2 H2 H ? 0 ? ? 1H4 1H4 H ? 0 ? ? 2H4 2H4 H ? 0 ? ? 3H4 3H4 H ? 0 ? ? 1H5 1H5 H ? 0 ? ? 2H5 2H5 H ? 0 ? ? 1H6 1H6 H ? 0 ? ? 2H6 2H6 H ? 0 ? ? 1H7 1H7 H ? 0 ? ? 2H7 2H7 H ? 0 ? ? H8 H8 H ? 0 ? ? 1H9 1H9 H ? 0 ? ? 2H9 2H9 H ? 0 ? ? 3H9 3H9 H ? 0 ? ? 1H10 1H10 H ? 0 ? ? 2H10 2H10 H ? 0 ? ? 1H11 1H11 H ? 0 ? ? 2H11 2H11 H ? 0 ? ? 1H12 1H12 H ? 0 ? ? 2H12 2H12 H ? 0 ? ? H13 H13 H ? 0 ? ? 1H14 1H14 H ? 0 ? ? 2H14 2H14 H ? 0 ? ? 3H14 3H14 H ? 0 ? ? 1H15 1H15 H ? 0 ? ? 2H15 2H15 H ? 0 ? ? 1H16 1H16 H ? 0 ? ? 2H16 2H16 H ? 0 ? ? 1H17 1H17 H ? 0 ? ? 2H17 2H17 H ? 0 ? ? H18 H18 H ? 0 ? ? 1H19 1H19 H ? 0 ? ? 2H19 2H19 H ? 0 ? ? 3H19 3H19 H ? 0 ? ? 1H20 1H20 H ? 0 ? ? 2H20 2H20 H ? 0 ? ? 3H20 3H20 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 'N A' MG 'N A' SING MG 'N B' MG 'N B' SING MG 'N C' MG 'N C' SING MG 'N D' MG 'N D' SING CHA C1A CHA C1A DOUB CHA C4D CHA C4D SING CHA CBD CHA CBD DOUB CHB C4A CHB C4A SING CHB C1B CHB C1B SING CHB HHB CHB HHB SING CHC C4B CHC C4B DOUB CHC C1C CHC C1C SING CHC HHC CHC HHC SING CHD C4C CHD C4C DOUB CHD C1D CHD C1D SING CHD HHD CHD HHD DOUB 'N A' C1A 'N A' C1A SING 'N A' C4A 'N A' C4A SING C1A C2A C1A C2A SING C2A C3A C2A C3A SING C2A CAA C2A CAA SING C2A H2A C2A H2A SING C3A C4A C3A C4A SING C3A CMA C3A CMA SING C3A H3A C3A H3A SING CMA 1HMA CMA 1HMA SING CMA 2HMA CMA 2HMA SING CMA 3HMA CMA 3HMA SING CAA CBA CAA CBA SING CAA 1HAA CAA 1HAA SING CAA 2HAA CAA 2HAA SING CBA CGA CBA CGA SING CBA 1HBA CBA 1HBA SING CBA 2HBA CBA 2HBA DOUB CGA O1A CGA O1A SING CGA O2A CGA O2A SING O2A C1 O2A C1 SING 'N B' C1B 'N B' C1B SING 'N B' C4B 'N B' C4B DOUB C1B C2B C1B C2B SING C2B C3B C2B C3B SING C2B CMB C2B CMB DOUB C3B C4B C3B C4B SING C3B CAB C3B CAB SING CMB 1HMB CMB 1HMB SING CMB 2HMB CMB 2HMB SING CMB 3HMB CMB 3HMB SING CAB CBB CAB CBB DOUB CAB OBB CAB OBB SING CBB 1HBB CBB 1HBB SING CBB 2HBB CBB 2HBB SING CBB 3HBB CBB 3HBB SING 'N C' C1C 'N C' C1C DOUB 'N C' C4C 'N C' C4C SING C1C C2C C1C C2C SING C2C C3C C2C C3C SING C2C CMC C2C CMC SING C2C H2C C2C H2C SING C3C C4C C3C C4C SING C3C CAC C3C CAC SING C3C H3C C3C H3C SING CMC 1HMC CMC 1HMC SING CMC 2HMC CMC 2HMC SING CMC 3HMC CMC 3HMC SING CAC CBC CAC CBC SING CAC 1HAC CAC 1HAC SING CAC 2HAC CAC 2HAC SING CBC 1HBC CBC 1HBC SING CBC 2HBC CBC 2HBC SING CBC 3HBC CBC 3HBC SING 'N D' C1D 'N D' C1D SING 'N D' C4D 'N D' C4D SING C1D C2D C1D C2D DOUB C2D C3D C2D C3D SING C2D CMD C2D CMD SING C3D C4D C3D C4D SING C3D CAD C3D CAD SING CMD 1HMD CMD 1HMD SING CMD 2HMD CMD 2HMD SING CMD 3HMD CMD 3HMD DOUB CAD OBD CAD OBD SING CAD CBD CAD CBD SING CBD CGD CBD CGD SING CBD HBD CBD HBD DOUB CGD O1D CGD O1D SING CGD O2D CGD O2D SING O2D CED O2D CED SING CED 1HED CED 1HED SING CED 2HED CED 2HED SING CED 3HED CED 3HED SING C1 C2 C1 C2 SING C1 1H1 C1 1H1 SING C1 2H1 C1 2H1 DOUB C2 C3 C2 C3 SING C2 H2 C2 H2 SING C3 C4 C3 C4 SING C3 C5 C3 C5 SING C4 1H4 C4 1H4 SING C4 2H4 C4 2H4 SING C4 3H4 C4 3H4 SING C5 C6 C5 C6 SING C5 1H5 C5 1H5 SING C5 2H5 C5 2H5 SING C6 C7 C6 C7 SING C6 1H6 C6 1H6 SING C6 2H6 C6 2H6 SING C7 C8 C7 C8 SING C7 1H7 C7 1H7 SING C7 2H7 C7 2H7 SING C8 C9 C8 C9 SING C8 C10 C8 C10 SING C8 H8 C8 H8 SING C9 1H9 C9 1H9 SING C9 2H9 C9 2H9 SING C9 3H9 C9 3H9 SING C10 C11 C10 C11 SING C10 1H10 C10 1H10 SING C10 2H10 C10 2H10 SING C11 C12 C11 C12 SING C11 1H11 C11 1H11 SING C11 2H11 C11 2H11 SING C12 C13 C12 C13 SING C12 1H12 C12 1H12 SING C12 2H12 C12 2H12 SING C13 C14 C13 C14 SING C13 C15 C13 C15 SING C13 H13 C13 H13 SING C14 1H14 C14 1H14 SING C14 2H14 C14 2H14 SING C14 3H14 C14 3H14 SING C15 C16 C15 C16 SING C15 1H15 C15 1H15 SING C15 2H15 C15 2H15 SING C16 C17 C16 C17 SING C16 1H16 C16 1H16 SING C16 2H16 C16 2H16 SING C17 C18 C17 C18 SING C17 1H17 C17 1H17 SING C17 2H17 C17 2H17 SING C18 C19 C18 C19 SING C18 C20 C18 C20 SING C18 H18 C18 H18 SING C19 1H19 C19 1H19 SING C19 2H19 C19 2H19 SING C19 3H19 C19 3H19 SING C20 1H20 C20 1H20 SING C20 2H20 C20 2H20 SING C20 3H20 C20 3H20 stop_ 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 Eubacteria . Rhodopseudomonas acidophila 10050 $Beta-subunit "purple bacterium" 1074 Eubacteria . 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 ? ? ? $Beta-subunit ? ? ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV _Field_strength 750 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions 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 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 Tyrosine(HCl) N 15 nitrogen ppm 0 direct external ? ? ? 1.0 Tyrosine(HCl) C 13 "Carbonyl carbon" ppm 0 direct external ? ? ? 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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" loop_ _Atom_shift_assign_ID _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" loop_ _Atom_shift_assign_ID _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_