data_34012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; In situ atomic-resolution structure of the baseplate antenna complex in Chlorobaculum tepidum obtained combining solid-state NMR spectroscopy, cryo electron microscopy and polarization spectroscopy ; _BMRB_accession_number 34012 _BMRB_flat_file_name bmr34012.str _Entry_type original _Submission_date 2016-06-20 _Accession_date 2016-06-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Entry_experimental_methods: ELECTRON MICROSCOPY; SOLID-STATE NMR.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nielsen J. T. . 2 Kulminskaya N. V. . 3 Bjerring M. . . 4 Linnanto J. M. . 5 Ratsep M. . . 6 Pedersen M. . . 7 Lambrev P. H. . 8 Dorogi M. . . 9 Garab G. . . 10 Thomsen K. . . 11 Jegerschold C. . . 12 Frigaard N. U. . 13 Lindahl M. . . 14 Nielsen N. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 163 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-15 original BMRB . stop_ _Original_release_date 2016-12-07 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; In situ atomic-resolution structure of the baseplate antenna complex in Chlorobaculum tepidum obtained combining solid-state NMR spectroscopy, cryo electron microscopy and polarization spectroscopy ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nielsen J. T. . 2 Kulminskaya N. V. . 3 Bjerring M. . . 4 Linnanto J. M. . 5 Ratsep M. . . 6 Pedersen M. . . 7 Lambrev P. H. . 8 Dorogi M. . . 9 Garab G. . . 10 Thomsen K. . . 11 Jegerschold C. . . 12 Frigaard N. U. . 13 Lindahl M. . . 14 Nielsen N. C. . 15 Kulminskaya N. V. . 16 Pedersen M. . . 17 Bjerring M. . . 18 Underhaug J. . . 19 Miller M. . . 20 Frigaard N. U. . 21 Nielsen J. T. . 22 Nielsen N. C. . stop_ _Journal_abbreviation 'to be published' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; In situ solid-state NMR spectroscopy of protein in heterogeneous membranes: the baseplate antenna complex of Chlorobaculum tepidum ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22685072 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kulminskaya N. V. . 2 Pedersen M. O. . 3 Bjerring M. . . 4 Underhaug J. . . 5 Miller M. . . 6 Frigaard N. U . 7 Nielsen J. T. . 8 Nielsen N. C . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full . _Journal_volume 51 _Journal_issue 28 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 6891 _Page_last 6895 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bacteriochlorophyll c-binding protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_1, 3' $entity_1 'entity_1, 4' $entity_1 'entity_1, 5' $entity_1 'entity_1, 6' $entity_1 'entity_1, 7' $entity_1 'entity_1, 8' $entity_1 'entity_1, 9' $entity_1 'entity_1, 10' $entity_1 'entity_1, 11' $entity_1 'entity_1, 12' $entity_1 'entity_1, 13' $entity_1 'entity_1, 14' $entity_1 'entity_2, 1' $entity_BCL 'entity_2, 2' $entity_BCL 'entity_2, 3' $entity_BCL 'entity_2, 4' $entity_BCL 'entity_2, 5' $entity_BCL 'entity_2, 6' $entity_BCL 'entity_2, 7' $entity_BCL 'entity_2, 8' $entity_BCL 'entity_2, 9' $entity_BCL 'entity_2, 10' $entity_BCL 'entity_2, 11' $entity_BCL 'entity_2, 12' $entity_BCL 'entity_2, 13' $entity_BCL 'entity_2, 14' $entity_BCL stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6160.034 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; MSGGGVFTDILAAAGRIFEV MVEGHWETVGMLFDSLGKGT MRINRNAYGSMGGGSLRGS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLY 4 GLY 5 GLY 6 VAL 7 PHE 8 THR 9 ASP 10 ILE 11 LEU 12 ALA 13 ALA 14 ALA 15 GLY 16 ARG 17 ILE 18 PHE 19 GLU 20 VAL 21 MET 22 VAL 23 GLU 24 GLY 25 HIS 26 TRP 27 GLU 28 THR 29 VAL 30 GLY 31 MET 32 LEU 33 PHE 34 ASP 35 SER 36 LEU 37 GLY 38 LYS 39 GLY 40 THR 41 MET 42 ARG 43 ILE 44 ASN 45 ARG 46 ASN 47 ALA 48 TYR 49 GLY 50 SER 51 MET 52 GLY 53 GLY 54 GLY 55 SER 56 LEU 57 ARG 58 GLY 59 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_BCL _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_BCL (BACTERIOCHLOROPHYLL A)" _BMRB_code BCL _PDB_code BCL _Molecular_mass 911.504 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . 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 _Gene_mnemonic $entity_1 'green sulfur bacteria' 194439 Bacteria . Chlorobium tepidum 'csmA, CT1942' 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 $entity_1 'recombinant technology' . Chlorobaculum tepidum . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details ; 10.0 % [U-13C; U-15N] CsmA, 10.0 % [U-13C; U-15N] BACTERIOCHLOROPHYLL A, 35.0 % [U-13C] Carotenoids, 35.0 % [U-13C] Lipids, 10.0 % n.a. Magnesium ion, solid state, lyophylized ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10.0 % '[U-13C; U-15N]' $entity_BCL 10.0 % '[U-13C; U-15N]' Carotenoids 35.0 % [U-13C] Lipids 35.0 % [U-13C] 'Magnesium ion' 10.0 % n.a. stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.33 loop_ _Vendor _Address _Electronic_address 'Charles Schwieters, Marius Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name GASyCS _Version . loop_ _Vendor _Address _Electronic_address Nielsen . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 700 _Details 'equipped with a standard 4 mm triple-resonance magic-angle-spinning (MAS) probe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 500 _Details 'equipped with a standard 4 mm triple-resonance magic-angle-spinning (MAS) probe' save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR' _Sample_label $sample_1 save_ save_3D_NCACX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCOCX_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_3D_CANCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_1 save_ save_3D_CONCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CONCA' _Sample_label $sample_1 save_ save_2D_NCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_NCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0 . M pH 7.0 . pH pressure 1 . atm temperature 280 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 Alanine C 13 'methyl carbons' ppm 20.5 external direct . . . 0.251144953 Alanine N 15 nitrogen ppm 41.4 external direct . . . 0.251144953 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 . loop_ _Experiment_label '2D 13C-13C DARR' '3D NCACX' '3D NCOCX' '3D CANCO' '3D CONCA' '2D NCA' '2D NCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 1' _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 6 6 VAL C C 178.868 0.10 1 2 6 6 VAL CA C 64.132 0.15 1 3 6 6 VAL CB C 31.001 0.10 1 4 6 6 VAL CG1 C 22.184 0.10 1 5 6 6 VAL CG2 C 17.996 0.10 1 6 6 6 VAL N N 108.141 0.10 1 7 7 7 PHE C C 177.446 0.10 1 8 7 7 PHE CA C 61.284 0.10 1 9 7 7 PHE CB C 37.953 0.10 1 10 7 7 PHE N N 118.849 0.10 1 11 8 8 THR C C 176.384 0.10 1 12 8 8 THR CA C 69.088 0.10 1 13 8 8 THR CB C 66.936 0.10 1 14 8 8 THR CG2 C 22.840 0.10 1 15 8 8 THR N N 120.767 0.14 1 16 9 9 ASP C C 178.245 0.10 1 17 9 9 ASP CA C 57.861 0.10 1 18 9 9 ASP CB C 40.528 0.10 1 19 9 9 ASP CG C 180.431 0.10 1 20 9 9 ASP N N 117.214 0.14 1 21 10 10 ILE C C 175.879 0.10 1 22 10 10 ILE CA C 65.029 0.13 1 23 10 10 ILE CB C 37.913 0.10 1 24 10 10 ILE CG1 C 31.204 0.10 1 25 10 10 ILE CG2 C 16.713 0.10 1 26 10 10 ILE N N 116.093 0.10 1 27 11 11 LEU C C 178.461 0.10 1 28 11 11 LEU CA C 57.926 0.11 1 29 11 11 LEU CB C 40.698 0.10 1 30 11 11 LEU CG C 27.981 0.10 1 31 11 11 LEU N N 122.933 0.12 1 32 12 12 ALA C C 179.048 0.10 1 33 12 12 ALA CA C 55.150 0.10 1 34 12 12 ALA CB C 18.077 0.10 1 35 12 12 ALA N N 120.145 0.10 1 36 13 13 ALA C C 180.519 0.10 1 37 13 13 ALA CA C 55.028 0.10 1 38 13 13 ALA CB C 16.975 0.10 1 39 13 13 ALA N N 117.927 0.10 1 40 14 14 ALA C C 178.701 0.10 1 41 14 14 ALA CA C 55.181 0.10 1 42 14 14 ALA CB C 17.490 0.10 1 43 14 14 ALA N N 120.192 0.10 1 44 15 15 GLY C C 175.106 0.10 1 45 15 15 GLY CA C 48.426 0.10 1 46 15 15 GLY N N 105.053 0.10 1 47 16 16 ARG C C 178.468 0.10 1 48 16 16 ARG CA C 58.133 0.10 1 49 16 16 ARG N N 119.830 0.10 1 50 17 17 ILE C C 176.393 0.10 1 51 17 17 ILE CA C 66.156 0.11 1 52 17 17 ILE CB C 37.764 0.10 1 53 17 17 ILE CG1 C 31.035 0.10 1 54 17 17 ILE CG2 C 17.777 0.10 1 55 17 17 ILE CD1 C 14.392 0.41 1 56 17 17 ILE N N 116.056 0.19 1 57 18 18 PHE C C 175.952 0.10 1 58 18 18 PHE CA C 61.480 0.10 1 59 18 18 PHE CB C 39.587 0.10 1 60 18 18 PHE CG C 138.661 0.10 1 61 18 18 PHE N N 115.964 0.10 1 62 19 19 GLU C C 177.688 0.10 1 63 19 19 GLU CA C 59.593 0.19 1 64 19 19 GLU CB C 30.153 0.10 1 65 19 19 GLU CG C 39.221 0.10 1 66 19 19 GLU CD C 182.415 0.10 1 67 19 19 GLU N N 114.769 0.11 1 68 20 20 VAL C C 178.961 0.10 1 69 20 20 VAL CA C 65.880 0.10 1 70 20 20 VAL CB C 31.147 0.10 1 71 20 20 VAL CG1 C 20.648 0.10 1 72 20 20 VAL CG2 C 20.648 0.10 1 73 20 20 VAL N N 114.993 0.20 1 74 21 21 MET C C 179.035 0.10 1 75 21 21 MET CA C 55.858 0.10 1 76 21 21 MET CB C 32.677 0.10 1 77 21 21 MET CG C 31.018 0.10 1 78 21 21 MET N N 113.219 0.10 1 79 22 22 VAL C C 175.782 0.10 1 80 22 22 VAL CA C 66.882 0.10 1 81 22 22 VAL CB C 31.459 0.10 1 82 22 22 VAL N N 123.495 0.24 1 83 23 23 GLU C C 179.611 0.10 1 84 23 23 GLU CA C 59.389 0.10 1 85 23 23 GLU CB C 28.343 0.10 1 86 23 23 GLU CD C 181.920 0.10 1 87 23 23 GLU N N 119.179 0.15 1 88 24 24 GLY C C 177.614 0.10 1 89 24 24 GLY CA C 47.181 0.12 1 90 24 24 GLY N N 100.260 0.10 1 91 25 25 HIS C C 176.307 0.10 1 92 25 25 HIS CA C 60.684 0.10 1 93 25 25 HIS CB C 25.904 0.10 1 94 25 25 HIS CG C 127.217 0.10 1 95 25 25 HIS N N 119.096 0.10 1 96 26 26 TRP C C 178.833 0.10 1 97 26 26 TRP CA C 60.161 0.10 1 98 26 26 TRP CB C 29.972 0.10 1 99 26 26 TRP CG C 111.806 0.10 1 100 26 26 TRP N N 119.094 0.10 1 101 27 27 GLU C C 178.951 0.10 1 102 27 27 GLU CA C 59.368 0.10 1 103 27 27 GLU CB C 28.221 0.10 1 104 27 27 GLU CG C 32.764 0.10 1 105 27 27 GLU CD C 181.602 0.10 1 106 27 27 GLU N N 119.775 0.13 1 107 28 28 THR C C 175.594 0.10 1 108 28 28 THR CA C 67.424 0.10 1 109 28 28 THR CB C 66.844 0.10 1 110 28 28 THR CG2 C 21.125 0.10 1 111 28 28 THR N N 112.819 0.15 1 112 29 29 VAL C C 177.305 0.10 1 113 29 29 VAL CA C 67.285 0.10 1 114 29 29 VAL CB C 30.882 0.10 1 115 29 29 VAL CG2 C 21.948 0.10 1 116 29 29 VAL N N 121.131 0.10 1 117 30 30 GLY C C 175.543 0.25 1 118 30 30 GLY CA C 48.191 0.10 1 119 30 30 GLY N N 105.755 0.10 1 120 31 31 MET C C 178.775 0.10 1 121 31 31 MET CA C 59.836 0.10 1 122 31 31 MET CB C 33.573 0.10 1 123 31 31 MET CG C 31.481 0.10 1 124 31 31 MET CE C 17.329 0.10 1 125 31 31 MET N N 119.649 0.40 1 126 32 32 LEU C C 178.858 0.10 1 127 32 32 LEU CA C 58.280 0.13 1 128 32 32 LEU CB C 39.398 0.10 1 129 32 32 LEU CG C 26.099 0.10 1 130 32 32 LEU CD1 C 25.696 0.10 1 131 32 32 LEU CD2 C 23.339 0.10 1 132 32 32 LEU N N 121.939 0.11 1 133 33 33 PHE C C 179.026 0.10 1 134 33 33 PHE CA C 60.287 0.10 1 135 33 33 PHE CB C 37.518 0.10 1 136 33 33 PHE N N 117.174 0.28 1 137 34 34 ASP C C 178.928 0.10 1 138 34 34 ASP CA C 57.800 0.10 1 139 34 34 ASP CB C 41.815 0.12 1 140 34 34 ASP CG C 179.837 0.10 1 141 34 34 ASP N N 117.894 0.10 1 142 35 35 SER C C 175.342 0.10 1 143 35 35 SER CA C 63.051 0.10 1 144 35 35 SER CB C 57.994 0.10 1 145 35 35 SER N N 114.133 0.11 1 146 36 36 LEU C C 180.210 0.10 1 147 36 36 LEU CA C 57.832 0.10 1 148 36 36 LEU CB C 40.363 0.10 1 149 36 36 LEU CG C 26.008 0.10 1 150 36 36 LEU CD1 C 23.790 0.10 1 151 36 36 LEU CD2 C 23.359 0.10 1 152 36 36 LEU N N 121.007 0.13 1 153 37 37 GLY C C 174.858 0.10 1 154 37 37 GLY CA C 49.043 0.10 1 155 37 37 GLY N N 108.724 0.10 1 156 38 38 LYS CA C 59.793 0.10 1 157 38 38 LYS CB C 31.044 0.10 1 158 38 38 LYS CG C 25.517 0.10 1 159 38 38 LYS CE C 38.157 0.10 1 160 38 38 LYS N N 120.846 0.11 1 161 39 39 GLY C C 176.209 0.10 1 162 39 39 GLY CA C 47.389 0.10 1 163 39 39 GLY N N 105.913 0.10 1 164 40 40 THR C C 175.089 0.10 1 165 40 40 THR CA C 67.885 0.10 1 166 40 40 THR CB C 69.261 0.10 1 167 40 40 THR CG2 C 22.942 0.10 1 168 40 40 THR N N 116.608 0.26 1 169 41 41 MET C C 178.234 0.10 1 170 41 41 MET CA C 59.867 0.10 1 171 41 41 MET CB C 33.806 0.10 1 172 41 41 MET CG C 32.685 0.10 1 173 41 41 MET CE C 18.009 0.10 1 174 41 41 MET N N 117.349 0.10 1 175 43 43 ILE C C 176.943 0.10 1 176 43 43 ILE CA C 66.236 0.10 1 177 43 43 ILE CB C 37.748 0.10 1 178 43 43 ILE CG1 C 30.529 0.10 1 179 43 43 ILE CG2 C 17.279 0.10 1 180 43 43 ILE CD1 C 11.787 0.10 1 181 43 43 ILE N N 117.873 0.10 1 182 44 44 ASN C C 179.145 0.10 1 183 44 44 ASN CA C 55.020 0.10 1 184 44 44 ASN CB C 37.665 0.10 1 185 44 44 ASN CG C 177.084 0.10 1 186 44 44 ASN N N 117.194 0.29 1 187 46 46 ASN C C 176.183 0.10 1 188 46 46 ASN CA C 54.713 0.10 1 189 46 46 ASN CG C 174.714 0.10 1 190 46 46 ASN N N 116.581 0.10 1 191 47 47 ALA C C 177.487 0.10 1 192 47 47 ALA CA C 53.350 0.10 1 193 47 47 ALA CB C 17.491 0.10 1 194 47 47 ALA N N 118.998 0.10 1 195 48 48 TYR C C 177.219 0.10 1 196 48 48 TYR CA C 56.926 0.10 1 197 48 48 TYR N N 112.041 0.10 1 198 50 50 SER C C 179.158 0.10 1 199 50 50 SER CA C 58.254 0.10 1 200 50 50 SER CB C 59.974 0.10 1 201 50 50 SER N N 122.742 0.10 1 202 51 51 MET C C 177.098 0.10 1 203 51 51 MET CA C 54.932 0.10 1 204 51 51 MET N N 117.071 0.10 1 205 52 52 GLY C C 178.596 0.10 1 206 52 52 GLY CA C 48.262 0.10 1 207 52 52 GLY N N 104.744 0.10 1 stop_ save_