data_11172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11172 _Entry.Title ; 13C and 15N chemical shifts of the membrane-reconstituted subunit c-ring of E. coli H+-ATP synthase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-14 _Entry.Accession_date 2010-05-14 _Entry.Last_release_date 2010-05-14 _Entry.Original_release_date 2010-05-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yasuto Todokoro . . . . 11172 2 Masatoshi Kobayashi . . . . 11172 3 Takeshi Sato . . . . 11172 4 Toru Kawakami . . . . 11172 5 Ikuko Yumen . . . . 11172 6 Saburo Aimoto . . . . 11172 7 Toshimichi Fujiwara . . . . 11172 8 Hideo Akutsu . . . . 11172 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 11172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 127 11172 '15N chemical shifts' 35 11172 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-08-03 . original BMRB . 11172 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11172 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s10858-010-9432-x _Citation.PubMed_ID 20596883 _Citation.Full_citation . _Citation.Title ; Structural analysis of the membrane-reconstituted subunit c-ring of E. coli H+-ATP synthase by solid-state NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 48 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1 _Citation.Page_last 11 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yasuto Todokoro . . . . 11172 1 2 Masatoshi Kobayashi . . . . 11172 1 3 Takeshi Sato . . . . 11172 1 4 Toru Kawakami . . . . 11172 1 5 Ikuko Yumen . . . . 11172 1 6 Saburo Aimoto . . . . 11172 1 7 Toshimichi Fujiwara . . . . 11172 1 8 Hideo Akutsu . . . . 11172 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11172 _Assembly.ID 1 _Assembly.Name 'subunit c-ring of FoF1 ATP synthase (EFoc-ring)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'From E. coli. The EFoc oligomer takes on a ring structure.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'FoF1 ATP synthase subunit c (EFoc)' 1 $entity_1 A . yes native no no . . . 11172 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 10021 . . . . . ; Backbone and sidechain 13C and 15N Chemical Shift Assignments of H+-ATP synthase subunit c in the solid state ; 11172 1 yes PDB 1J7F . . . . 'Subunit c oligomer of the E.coli ATP Synthase' . 11172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11172 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'FoF1 ATP synthase subunit c (EFoc)' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MENLNMDLLYMAAAVMMGLA AIGAAIGIGILGGKFLEGAA RQPDLIPLLRTQFFIVMGLV DAIPMIAVGLGLYVMFAVA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'subunit c from E. coli(EFoc)' na 11172 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 11172 1 2 . GLU . 11172 1 3 . ASN . 11172 1 4 . LEU . 11172 1 5 . ASN . 11172 1 6 . MET . 11172 1 7 . ASP . 11172 1 8 . LEU . 11172 1 9 . LEU . 11172 1 10 . TYR . 11172 1 11 . MET . 11172 1 12 . ALA . 11172 1 13 . ALA . 11172 1 14 . ALA . 11172 1 15 . VAL . 11172 1 16 . MET . 11172 1 17 . MET . 11172 1 18 . GLY . 11172 1 19 . LEU . 11172 1 20 . ALA . 11172 1 21 . ALA . 11172 1 22 . ILE . 11172 1 23 . GLY . 11172 1 24 . ALA . 11172 1 25 . ALA . 11172 1 26 . ILE . 11172 1 27 . GLY . 11172 1 28 . ILE . 11172 1 29 . GLY . 11172 1 30 . ILE . 11172 1 31 . LEU . 11172 1 32 . GLY . 11172 1 33 . GLY . 11172 1 34 . LYS . 11172 1 35 . PHE . 11172 1 36 . LEU . 11172 1 37 . GLU . 11172 1 38 . GLY . 11172 1 39 . ALA . 11172 1 40 . ALA . 11172 1 41 . ARG . 11172 1 42 . GLN . 11172 1 43 . PRO . 11172 1 44 . ASP . 11172 1 45 . LEU . 11172 1 46 . ILE . 11172 1 47 . PRO . 11172 1 48 . LEU . 11172 1 49 . LEU . 11172 1 50 . ARG . 11172 1 51 . THR . 11172 1 52 . GLN . 11172 1 53 . PHE . 11172 1 54 . PHE . 11172 1 55 . ILE . 11172 1 56 . VAL . 11172 1 57 . MET . 11172 1 58 . GLY . 11172 1 59 . LEU . 11172 1 60 . VAL . 11172 1 61 . ASP . 11172 1 62 . ALA . 11172 1 63 . ILE . 11172 1 64 . PRO . 11172 1 65 . MET . 11172 1 66 . ILE . 11172 1 67 . ALA . 11172 1 68 . VAL . 11172 1 69 . GLY . 11172 1 70 . LEU . 11172 1 71 . GLY . 11172 1 72 . LEU . 11172 1 73 . TYR . 11172 1 74 . VAL . 11172 1 75 . MET . 11172 1 76 . PHE . 11172 1 77 . ALA . 11172 1 78 . VAL . 11172 1 79 . ALA . 11172 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 11172 1 . GLU 2 2 11172 1 . ASN 3 3 11172 1 . LEU 4 4 11172 1 . ASN 5 5 11172 1 . MET 6 6 11172 1 . ASP 7 7 11172 1 . LEU 8 8 11172 1 . LEU 9 9 11172 1 . TYR 10 10 11172 1 . MET 11 11 11172 1 . ALA 12 12 11172 1 . ALA 13 13 11172 1 . ALA 14 14 11172 1 . VAL 15 15 11172 1 . MET 16 16 11172 1 . MET 17 17 11172 1 . GLY 18 18 11172 1 . LEU 19 19 11172 1 . ALA 20 20 11172 1 . ALA 21 21 11172 1 . ILE 22 22 11172 1 . GLY 23 23 11172 1 . ALA 24 24 11172 1 . ALA 25 25 11172 1 . ILE 26 26 11172 1 . GLY 27 27 11172 1 . ILE 28 28 11172 1 . GLY 29 29 11172 1 . ILE 30 30 11172 1 . LEU 31 31 11172 1 . GLY 32 32 11172 1 . GLY 33 33 11172 1 . LYS 34 34 11172 1 . PHE 35 35 11172 1 . LEU 36 36 11172 1 . GLU 37 37 11172 1 . GLY 38 38 11172 1 . ALA 39 39 11172 1 . ALA 40 40 11172 1 . ARG 41 41 11172 1 . GLN 42 42 11172 1 . PRO 43 43 11172 1 . ASP 44 44 11172 1 . LEU 45 45 11172 1 . ILE 46 46 11172 1 . PRO 47 47 11172 1 . LEU 48 48 11172 1 . LEU 49 49 11172 1 . ARG 50 50 11172 1 . THR 51 51 11172 1 . GLN 52 52 11172 1 . PHE 53 53 11172 1 . PHE 54 54 11172 1 . ILE 55 55 11172 1 . VAL 56 56 11172 1 . MET 57 57 11172 1 . GLY 58 58 11172 1 . LEU 59 59 11172 1 . VAL 60 60 11172 1 . ASP 61 61 11172 1 . ALA 62 62 11172 1 . ILE 63 63 11172 1 . PRO 64 64 11172 1 . MET 65 65 11172 1 . ILE 66 66 11172 1 . ALA 67 67 11172 1 . VAL 68 68 11172 1 . GLY 69 69 11172 1 . LEU 70 70 11172 1 . GLY 71 71 11172 1 . LEU 72 72 11172 1 . TYR 73 73 11172 1 . VAL 74 74 11172 1 . MET 75 75 11172 1 . PHE 76 76 11172 1 . ALA 77 77 11172 1 . VAL 78 78 11172 1 . ALA 79 79 11172 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11172 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli MEG119 . . . . . . . . . . . . 11172 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 11172 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pCP35 . . . 11172 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11172 _Sample.ID 1 _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; The EFoc is in DMPC-d54 bilayers. Protein/lipid molar ratio is 1:40. The sample is hydrated. De-ionized water/total ratio is 10-50%. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system DMPC _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EFoc-ring '[U-13C; U-15N]' . . 1 $entity_1 . protein 6 . . mg . . . . 11172 1 2 DMPC-d54 '2H-hydrocarbon chain' . . . . . membrane 21.3 . . mg . . . . 11172 1 3 H2O 'natural abundance' . . . . . buffer . 10 50 % . . . . 11172 1 4 NaN3 'natural abundance' . . . . . buffer 1 . . mM . . . . 11172 1 5 Tris-HCl 'natural abundance' . . . . . buffer 10 . . mM . . . . 11172 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11172 _Sample.ID 2 _Sample.Type membrane _Sample.Sub_type . _Sample.Details 'The EFoc is in DMPC-d54 bilayers. Protein/lipid molar ratio is 1:40.' _Sample.Aggregate_sample_number . _Sample.Solvent_system DMPC _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EFoc-ring '[3-13C]-Ala24, [4-13C]-Asp61' . . 1 $entity_1 . protein 6 . . mg . . . . 11172 2 2 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 11172 2 3 DMPC-d54 '2H-hydrocarbon chain' . . . . . membrane 21.3 . . mg . . . . 11172 2 4 NaN3 'natural abundance' . . . . . buffer 1 . . mM . . . . 11172 2 5 Tris-HCl 'natural abundance' . . . . . buffer 10 . . mM . . . . 11172 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_233K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_233K _Sample_condition_list.Entry_ID 11172 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8.0 . pH 11172 1 temperature 233 . K 11172 1 stop_ save_ save_condition_223K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_223K _Sample_condition_list.Entry_ID 11172 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8.0 . pH 11172 2 temperature 223 . K 11172 2 stop_ save_ save_condition_193K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_193K _Sample_condition_list.Entry_ID 11172 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8.0 . pH 11172 3 temperature 193 . K 11172 3 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 11172 _Software.ID 1 _Software.Name FELIX _Software.Version 2007 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Felix NMR Inc., San Diego, CA' . . 11172 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11172 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11172 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11172 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11172 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11172 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Infinity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11172 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Infinity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11172 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Infinity-plus . 600 . . . 11172 1 2 spectrometer_2 Varian Infinity-plus . 500 . . . 11172 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 11172 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'Intra-residue 2D 13C-13C DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $condition_233K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11172 1 2 'Inter-residue 2D CACA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $condition_233K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11172 1 3 'Intra-residue 2D NCACB' no . . . . . . . . . . 1 $sample_1 solid . . 1 $condition_233K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11172 1 4 'Inter-residue 2D N(CO)CACB' no . . . . . . . . . . 1 $sample_1 solid . . 1 $condition_233K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11172 1 5 'Inter-residue 3D N(CO)CA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $condition_233K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11172 1 6 'Intra-residue 3D NCACO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $condition_233K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11172 1 7 '2H-selective 1H-depolarization 13C-NMR(CODSHD)' no . . . . . . . . . . 1 $sample_1 solid . . 2 $condition_223K . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11172 1 8 '13C rotational resonance' no . . . . . . . . . . 2 $sample_2 solid . . 3 $condition_193K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11172 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 11172 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The 13C chemical shift was referenced to DSS by using the methine carbon signal of adamantane under MAS at 40.5 ppm relative to DSS. The 15N chemical shift was referenced to that of liquid NH3 deduced from the 13C chemical shift using the 15N/13C ratio following the IUPAC recommendation. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methine carbon' . . . . ppm 40.5 external direct 1.0 . . . . . 11172 1 N 15 DSS 'methyl carbon' . . . . ppm 0.00 na indirect 0.402979946 . . . . . 11172 1 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11172 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_233K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'In the ring structure, the side chain of essential Asp61 takes on the COOH state.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 'Intra-residue 2D 13C-13C DARR' 1 $sample_1 isotropic 11172 1 2 'Inter-residue 2D CACA' 1 $sample_1 isotropic 11172 1 3 'Intra-residue 2D NCACB' 1 $sample_1 isotropic 11172 1 4 'Inter-residue 2D N(CO)CACB' 1 $sample_1 isotropic 11172 1 5 'Inter-residue 3D N(CO)CA' 1 $sample_1 isotropic 11172 1 6 'Intra-residue 3D NCACO' 1 $sample_1 isotropic 11172 1 7 '2H-selective 1H-depolarization 13C-NMR(CODSHD)' 1 $sample_1 isotropic 11172 1 8 '13C rotational resonance' 2 $sample_2 isotropic 11172 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 11172 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 21 21 ALA C C 13 179 1 . 1 . . . . 21 A CO . 11172 1 2 . 1 1 21 21 ALA CA C 13 55.4 1 . 1 . . . . 21 A CA . 11172 1 3 . 1 1 21 21 ALA CB C 13 18.3 2 . 1 . . . . 21 A CB . 11172 1 4 . 1 1 21 21 ALA N N 15 120 3 . 1 . . . . 21 A NH . 11172 1 5 . 1 1 22 22 ILE C C 13 178 1 . 1 . . . . 22 I CO . 11172 1 6 . 1 1 22 22 ILE CA C 13 66.2 0.9 . 1 . . . . 22 I CA . 11172 1 7 . 1 1 22 22 ILE CB C 13 38.0 1 . 1 . . . . 22 I CB . 11172 1 8 . 1 1 22 22 ILE CD1 C 13 14.7 1.3 . 1 . . . . 22 I CD . 11172 1 9 . 1 1 22 22 ILE CG1 C 13 29.2 1.5 . 1 . . . . 22 I CG1 . 11172 1 10 . 1 1 22 22 ILE CG2 C 13 17.2 1.4 . 1 . . . . 22 I CG2 . 11172 1 11 . 1 1 22 22 ILE N N 15 118 2 . 1 . . . . 22 I NH . 11172 1 12 . 1 1 23 23 GLY C C 13 175 1 . 1 . . . . 23 G CO . 11172 1 13 . 1 1 23 23 GLY CA C 13 48.4 0.6 . 1 . . . . 23 G CA . 11172 1 14 . 1 1 23 23 GLY N N 15 107 2 . 1 . . . . 23 G NH . 11172 1 15 . 1 1 24 24 ALA C C 13 179 2 . 1 . . . . 24 A CO . 11172 1 16 . 1 1 24 24 ALA CA C 13 55.3 0.7 . 1 . . . . 24 A CA . 11172 1 17 . 1 1 24 24 ALA CB C 13 18.4 1 . 1 . . . . 24 A CB . 11172 1 18 . 1 1 24 24 ALA N N 15 121 3 . 1 . . . . 24 A NH . 11172 1 19 . 1 1 25 25 ALA C C 13 179 2 . 1 . . . . 25 A CO . 11172 1 20 . 1 1 25 25 ALA CA C 13 55.7 1 . 1 . . . . 25 A CA . 11172 1 21 . 1 1 25 25 ALA CB C 13 18.3 2 . 1 . . . . 25 A CB . 11172 1 22 . 1 1 25 25 ALA N N 15 120 3 . 1 . . . . 25 A NH . 11172 1 23 . 1 1 26 26 ILE C C 13 178 1 . 1 . . . . 26 I CO . 11172 1 24 . 1 1 26 26 ILE CA C 13 66.6 0.9 . 1 . . . . 26 I CA . 11172 1 25 . 1 1 26 26 ILE CB C 13 38.0 1 . 1 . . . . 26 I CB . 11172 1 26 . 1 1 26 26 ILE CD1 C 13 14.7 1.3 . 1 . . . . 26 I CD . 11172 1 27 . 1 1 26 26 ILE CG1 C 13 29.2 1.5 . 1 . . . . 26 I CG1 . 11172 1 28 . 1 1 26 26 ILE CG2 C 13 17.2 1.4 . 1 . . . . 26 I CG2 . 11172 1 29 . 1 1 26 26 ILE N N 15 118 5 . 1 . . . . 26 I NH . 11172 1 30 . 1 1 27 27 GLY C C 13 175 1 . 1 . . . . 27 G CO . 11172 1 31 . 1 1 27 27 GLY CA C 13 47.7 0.7 . 1 . . . . 27 G CA . 11172 1 32 . 1 1 27 27 GLY N N 15 107 2 . 1 . . . . 27 G NH . 11172 1 33 . 1 1 28 28 ILE C C 13 178 1 . 1 . . . . 28 I CO . 11172 1 34 . 1 1 28 28 ILE CA C 13 65.9 0.7 . 1 . . . . 28 I CA . 11172 1 35 . 1 1 28 28 ILE CB C 13 38.0 1 . 1 . . . . 28 I CB . 11172 1 36 . 1 1 28 28 ILE CD1 C 13 14.7 1.3 . 1 . . . . 28 I CD . 11172 1 37 . 1 1 28 28 ILE CG1 C 13 29.2 1.5 . 1 . . . . 28 I CG1 . 11172 1 38 . 1 1 28 28 ILE CG2 C 13 17.2 1.4 . 1 . . . . 28 I CG2 . 11172 1 39 . 1 1 28 28 ILE N N 15 119 2 . 1 . . . . 28 I NH . 11172 1 40 . 1 1 29 29 GLY C C 13 175 1 . 1 . . . . 29 G CO . 11172 1 41 . 1 1 29 29 GLY CA C 13 47.6 0.7 . 1 . . . . 29 G CA . 11172 1 42 . 1 1 29 29 GLY N N 15 106 2 . 1 . . . . 29 G NH . 11172 1 43 . 1 1 30 30 ILE C C 13 178 1 . 1 . . . . 30 I CO . 11172 1 44 . 1 1 30 30 ILE CA C 13 65.9 0.7 . 1 . . . . 30 I CA . 11172 1 45 . 1 1 30 30 ILE CB C 13 38.0 1 . 1 . . . . 30 I CB . 11172 1 46 . 1 1 30 30 ILE CD1 C 13 14.7 1.3 . 1 . . . . 30 I CD . 11172 1 47 . 1 1 30 30 ILE CG1 C 13 29.2 1.5 . 1 . . . . 30 I CG1 . 11172 1 48 . 1 1 30 30 ILE CG2 C 13 17.2 1.4 . 1 . . . . 30 I CG2 . 11172 1 49 . 1 1 30 30 ILE N N 15 120 2 . 1 . . . . 30 I NH . 11172 1 50 . 1 1 31 31 LEU C C 13 179 1 . 1 . . . . 31 L CO . 11172 1 51 . 1 1 31 31 LEU CA C 13 58.5 0.7 . 1 . . . . 31 L CA . 11172 1 52 . 1 1 31 31 LEU CB C 13 41.4 1.4 . 1 . . . . 31 L CB . 11172 1 53 . 1 1 31 31 LEU CD1 C 13 23.4 1.9 . 2 . . . . 31 L CD# . 11172 1 54 . 1 1 31 31 LEU CD2 C 13 23.4 1.9 . 2 . . . . 31 L CD# . 11172 1 55 . 1 1 31 31 LEU CG C 13 26.8 1.4 . 1 . . . . 31 L CG . 11172 1 56 . 1 1 31 31 LEU N N 15 119 1 . 1 . . . . 31 L NH . 11172 1 57 . 1 1 32 32 GLY C C 13 175 1 . 1 . . . . 32 G CO . 11172 1 58 . 1 1 32 32 GLY CA C 13 47.5 0.7 . 1 . . . . 32 G CA . 11172 1 59 . 1 1 32 32 GLY N N 15 108 2 . 1 . . . . 32 G NH . 11172 1 60 . 1 1 33 33 GLY C C 13 175 1 . 1 . . . . 33 G CO . 11172 1 61 . 1 1 33 33 GLY CA C 13 47.5 0.7 . 1 . . . . 33 G CA . 11172 1 62 . 1 1 33 33 GLY N N 15 108 1 . 1 . . . . 33 G NH . 11172 1 63 . 1 1 34 34 LYS C C 13 179 1 . 1 . . . . 34 K CO . 11172 1 64 . 1 1 34 34 LYS CA C 13 58.0 0.8 . 1 . . . . 34 K CA . 11172 1 65 . 1 1 34 34 LYS N N 15 120 2 . 1 . . . . 34 K NH . 11172 1 66 . 1 1 37 37 GLU C C 13 179 1 . 1 . . . . 37 E CO . 11172 1 67 . 1 1 37 37 GLU CA C 13 59.8 0.7 . 1 . . . . 37 E CA . 11172 1 68 . 1 1 37 37 GLU N N 15 120 2 . 1 . . . . 37 E NH . 11172 1 69 . 1 1 38 38 GLY C C 13 175 1 . 1 . . . . 38 G CO . 11172 1 70 . 1 1 38 38 GLY CA C 13 47.0 0.8 . 1 . . . . 38 G CA . 11172 1 71 . 1 1 38 38 GLY N N 15 108 1 . 1 . . . . 38 G NH . 11172 1 72 . 1 1 39 39 ALA C C 13 179 1 . 1 . . . . 39 A CO . 11172 1 73 . 1 1 39 39 ALA CA C 13 53.6 0.7 . 1 . . . . 39 A CA . 11172 1 74 . 1 1 39 39 ALA CB C 13 18.9 1.5 . 1 . . . . 39 A CB . 11172 1 75 . 1 1 39 39 ALA N N 15 122 3 . 1 . . . . 39 A NH . 11172 1 76 . 1 1 42 42 GLN C C 13 174 1 . 1 . . . . 42 Q CO . 11172 1 77 . 1 1 42 42 GLN CA C 13 55.3 0.7 . 1 . . . . 42 Q CA . 11172 1 78 . 1 1 42 42 GLN N N 15 120 3 . 1 . . . . 42 Q NH . 11172 1 79 . 1 1 43 43 PRO CA C 13 62.0 1 . 1 . . . . 43 P CA . 11172 1 80 . 1 1 43 43 PRO N N 15 134 1 . 1 . . . . 43 P NH . 11172 1 81 . 1 1 51 51 THR C C 13 178 1 . 1 . . . . 51 T CO . 11172 1 82 . 1 1 51 51 THR CA C 13 65.5 1 . 1 . . . . 51 T CA . 11172 1 83 . 1 1 51 51 THR CB C 13 67.3 1 . 1 . . . . 51 T CB . 11172 1 84 . 1 1 51 51 THR N N 15 116 3 . 1 . . . . 51 T NH . 11172 1 85 . 1 1 55 55 ILE C C 13 178 1 . 1 . . . . 55 I CO . 11172 1 86 . 1 1 55 55 ILE CA C 13 65.9 0.6 . 1 . . . . 55 I CA . 11172 1 87 . 1 1 55 55 ILE CB C 13 38.0 1 . 1 . . . . 55 I CB . 11172 1 88 . 1 1 55 55 ILE CD1 C 13 14.7 1.3 . 1 . . . . 55 I CD . 11172 1 89 . 1 1 55 55 ILE CG1 C 13 29.2 1.5 . 1 . . . . 55 I CG1 . 11172 1 90 . 1 1 55 55 ILE CG2 C 13 17.2 1.4 . 1 . . . . 55 I CG2 . 11172 1 91 . 1 1 55 55 ILE N N 15 119 3 . 1 . . . . 55 I NH . 11172 1 92 . 1 1 56 56 VAL CA C 13 66.2 0.6 . 1 . . . . 56 V CA . 11172 1 93 . 1 1 56 56 VAL CB C 13 31.3 1 . 1 . . . . 56 V CB . 11172 1 94 . 1 1 56 56 VAL CG1 C 13 22.7 1.7 . 2 . . . . 56 V CG# . 11172 1 95 . 1 1 56 56 VAL CG2 C 13 22.7 1.7 . 2 . . . . 56 V CG# . 11172 1 96 . 1 1 57 57 MET C C 13 179 1 . 1 . . . . 57 M CO . 11172 1 97 . 1 1 57 57 MET CA C 13 58.7 0.7 . 1 . . . . 57 M CA . 11172 1 98 . 1 1 57 57 MET N N 15 119 3 . 1 . . . . 57 M NH . 11172 1 99 . 1 1 58 58 GLY C C 13 175 1 . 1 . . . . 58 G CO . 11172 1 100 . 1 1 58 58 GLY CA C 13 47.8 0.8 . 1 . . . . 58 G CA . 11172 1 101 . 1 1 58 58 GLY N N 15 107 2 . 1 . . . . 58 G NH . 11172 1 102 . 1 1 59 59 LEU C C 13 179 2 . 1 . . . . 59 L CO . 11172 1 103 . 1 1 59 59 LEU CA C 13 58.2 0.8 . 1 . . . . 59 L CA . 11172 1 104 . 1 1 59 59 LEU CB C 13 41.4 1.4 . 1 . . . . 59 L CB . 11172 1 105 . 1 1 59 59 LEU CD1 C 13 23.4 1.9 . 2 . . . . 59 L CD# . 11172 1 106 . 1 1 59 59 LEU CD2 C 13 23.4 1.9 . 2 . . . . 59 L CD# . 11172 1 107 . 1 1 59 59 LEU CG C 13 26.8 1.4 . 1 . . . . 59 L CG . 11172 1 108 . 1 1 59 59 LEU N N 15 122 2 . 1 . . . . 59 L NH . 11172 1 109 . 1 1 61 61 ASP CG C 13 179.6 1.2 . 1 . . . . 61 D COOH . 11172 1 110 . 1 1 67 67 ALA C C 13 179 2 . 1 . . . . 67 A CO . 11172 1 111 . 1 1 67 67 ALA CA C 13 55.6 0.7 . 1 . . . . 67 A CA . 11172 1 112 . 1 1 67 67 ALA CB C 13 18.3 2 . 1 . . . . 67 A CB . 11172 1 113 . 1 1 67 67 ALA N N 15 119 2 . 1 . . . . 67 A NH . 11172 1 114 . 1 1 68 68 VAL C C 13 178 1 . 1 . . . . 68 V CO . 11172 1 115 . 1 1 68 68 VAL CA C 13 66.4 0.9 . 1 . . . . 68 V CA . 11172 1 116 . 1 1 68 68 VAL CB C 13 31.3 1 . 1 . . . . 68 V CB . 11172 1 117 . 1 1 68 68 VAL CG1 C 13 22.7 1.7 . 2 . . . . 68 V CG# . 11172 1 118 . 1 1 68 68 VAL CG2 C 13 22.7 1.7 . 2 . . . . 68 V CG# . 11172 1 119 . 1 1 68 68 VAL N N 15 119 3 . 1 . . . . 68 V NH . 11172 1 120 . 1 1 69 69 GLY C C 13 175 1 . 1 . . . . 69 G CO . 11172 1 121 . 1 1 69 69 GLY CA C 13 47.9 0.8 . 1 . . . . 69 G CA . 11172 1 122 . 1 1 69 69 GLY N N 15 108 2 . 1 . . . . 69 G NH . 11172 1 123 . 1 1 70 70 LEU C C 13 179 1 . 1 . . . . 70 L CO . 11172 1 124 . 1 1 70 70 LEU CA C 13 58.2 0.8 . 1 . . . . 70 L CA . 11172 1 125 . 1 1 70 70 LEU CB C 13 41.4 1.4 . 1 . . . . 70 L CB . 11172 1 126 . 1 1 70 70 LEU CD1 C 13 23.4 1.9 . 2 . . . . 70 L CD# . 11172 1 127 . 1 1 70 70 LEU CD2 C 13 23.4 1.9 . 2 . . . . 70 L CD# . 11172 1 128 . 1 1 70 70 LEU CG C 13 26.8 1.4 . 1 . . . . 70 L CG . 11172 1 129 . 1 1 70 70 LEU N N 15 122 2 . 1 . . . . 70 L NH . 11172 1 130 . 1 1 71 71 GLY C C 13 175 1 . 1 . . . . 71 G CO . 11172 1 131 . 1 1 71 71 GLY CA C 13 47.9 0.8 . 1 . . . . 71 G CA . 11172 1 132 . 1 1 71 71 GLY N N 15 108 2 . 1 . . . . 71 G NH . 11172 1 133 . 1 1 72 72 LEU C C 13 178 1 . 1 . . . . 72 L CO . 11172 1 134 . 1 1 72 72 LEU CA C 13 58.2 0.8 . 1 . . . . 72 L CA . 11172 1 135 . 1 1 72 72 LEU CB C 13 41.4 1.4 . 1 . . . . 72 L CB . 11172 1 136 . 1 1 72 72 LEU CD1 C 13 23.4 1.9 . 2 . . . . 72 L CD# . 11172 1 137 . 1 1 72 72 LEU CD2 C 13 23.4 1.9 . 2 . . . . 72 L CD# . 11172 1 138 . 1 1 72 72 LEU CG C 13 26.8 1.4 . 1 . . . . 72 L CG . 11172 1 139 . 1 1 72 72 LEU N N 15 122 2 . 1 . . . . 72 L NH . 11172 1 140 . 1 1 73 73 TYR C C 13 178 1 . 1 . . . . 73 Y CO . 11172 1 141 . 1 1 73 73 TYR CA C 13 60.4 0.6 . 1 . . . . 73 Y CA . 11172 1 142 . 1 1 73 73 TYR CB C 13 41.1 0.6 . 1 . . . . 73 Y CB . 11172 1 143 . 1 1 73 73 TYR N N 15 119 3 . 1 . . . . 73 Y NH . 11172 1 144 . 1 1 74 74 VAL C C 13 178 1 . 1 . . . . 74 V CO . 11172 1 145 . 1 1 74 74 VAL CA C 13 66.9 0.6 . 1 . . . . 74 V CA . 11172 1 146 . 1 1 74 74 VAL CB C 13 31.3 1 . 1 . . . . 74 V CB . 11172 1 147 . 1 1 74 74 VAL CG1 C 13 22.7 1.7 . 2 . . . . 74 V CG# . 11172 1 148 . 1 1 74 74 VAL CG2 C 13 22.7 1.7 . 2 . . . . 74 V CG# . 11172 1 149 . 1 1 74 74 VAL N N 15 118 3 . 1 . . . . 74 V NH . 11172 1 150 . 1 1 76 76 PHE C C 13 174 1 . 1 . . . . 76 F CO . 11172 1 151 . 1 1 76 76 PHE CA C 13 59.5 0.7 . 1 . . . . 76 F CA . 11172 1 152 . 1 1 76 76 PHE N N 15 116 1 . 1 . . . . 76 F NH . 11172 1 153 . 1 1 77 77 ALA C C 13 175 1 . 1 . . . . 77 A CO . 11172 1 154 . 1 1 77 77 ALA CA C 13 50.7 0.7 . 1 . . . . 77 A CA . 11172 1 155 . 1 1 77 77 ALA CB C 13 20.0 0.6 . 1 . . . . 77 A CB . 11172 1 156 . 1 1 77 77 ALA N N 15 127 2 . 1 . . . . 77 A NH . 11172 1 157 . 1 1 78 78 VAL C C 13 177 1 . 1 . . . . 78 V CO . 11172 1 158 . 1 1 78 78 VAL CA C 13 61.7 0.7 . 1 . . . . 78 V CA . 11172 1 159 . 1 1 78 78 VAL CB C 13 35.5 1.4 . 1 . . . . 78 V CB . 11172 1 160 . 1 1 78 78 VAL CG1 C 13 21.4 1.4 . 2 . . . . 78 V CG# . 11172 1 161 . 1 1 78 78 VAL CG2 C 13 21.4 1.4 . 2 . . . . 78 V CG# . 11172 1 162 . 1 1 78 78 VAL N N 15 118 1 . 1 . . . . 78 V NH . 11172 1 stop_ save_