data_27746 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27746 _Entry.Title ; The conduction pathway of potassium channels is water-free under physiological conditions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-04 _Entry.Accession_date 2019-01-04 _Entry.Last_release_date 2019-01-04 _Entry.Original_release_date 2019-01-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Carl Oester . . . . 27746 2 Kitty Hendriks . . . . 27746 3 Wojciech Kopec . . . . 27746 4 Veniamin Chevelkov . . . . 27746 5 Chaowei Shi . . . . 27746 6 Dagmar Michl . . . . 27746 7 Sascha Lange . . . . 27746 8 Han Sun . . . . 27746 9 Bert 'de Groot' . L . . 27746 10 Adam Lange . . . . 27746 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27746 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 70 27746 '15N chemical shifts' 31 27746 '1H chemical shifts' 31 27746 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 . . 2019-08-02 . original BMRB . 27746 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27746 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1126/sciadv.aaw6756 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The conduction pathway of potassium channels is water free under physiological conditions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year 2019 _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 Carl Oester . . . . 27746 1 2 Kitty Hendriks . . . . 27746 1 3 Wojciech Kopec . . . . 27746 1 4 Veniamin Chevelkov . . . . 27746 1 5 Chaowei Shi . . . . 27746 1 6 Dagmar Michl . . . . 27746 1 7 Sascha Lange . . . . 27746 1 8 Han Sun . . . . 27746 1 9 Bert 'de Groot' . L . . 27746 1 10 Adam Lange . . . . 27746 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27746 _Assembly.ID 1 _Assembly.Name 'NaK2K tetramer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 . _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 'NaK2K, chain 1' 1 $NaK2K A . yes native no no . . . 27746 1 2 'NaK2K, chain 2' 1 $NaK2K B . no native no no . . . 27746 1 3 'NaK2K, chain 3' 1 $NaK2K C . no native no no . . . 27746 1 4 'NaK2K, chain 4' 1 $NaK2K D . no native no no . . . 27746 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NaK2K _Entity.Sf_category entity _Entity.Sf_framecode NaK2K _Entity.Entry_ID 27746 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NaK2K _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAKDKEFQVLFVLTILTLIS GTIFYSTVEGLRPIDALYFS VVTLTTVGYGDFSPQTDFGK IFTILYIFIGIGLVFGFIHK LAVNVQLPSILSNLVPRGSR SHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Sequence numbering start at 18' _Entity.Polymer_author_seq_details 'Last 6 residues is a His-tag' _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Potassium selective mutant of NaK' _Entity.Mutation 'Residues 1-19 removed; D66Y, N68D.' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Potassium transport' 27746 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 18 MET . 27746 1 2 19 ALA . 27746 1 3 20 LYS . 27746 1 4 21 ASP . 27746 1 5 22 LYS . 27746 1 6 23 GLU . 27746 1 7 24 PHE . 27746 1 8 25 GLN . 27746 1 9 26 VAL . 27746 1 10 27 LEU . 27746 1 11 28 PHE . 27746 1 12 29 VAL . 27746 1 13 30 LEU . 27746 1 14 31 THR . 27746 1 15 32 ILE . 27746 1 16 33 LEU . 27746 1 17 34 THR . 27746 1 18 35 LEU . 27746 1 19 36 ILE . 27746 1 20 37 SER . 27746 1 21 38 GLY . 27746 1 22 39 THR . 27746 1 23 40 ILE . 27746 1 24 41 PHE . 27746 1 25 42 TYR . 27746 1 26 43 SER . 27746 1 27 44 THR . 27746 1 28 45 VAL . 27746 1 29 46 GLU . 27746 1 30 47 GLY . 27746 1 31 48 LEU . 27746 1 32 49 ARG . 27746 1 33 50 PRO . 27746 1 34 51 ILE . 27746 1 35 52 ASP . 27746 1 36 53 ALA . 27746 1 37 54 LEU . 27746 1 38 55 TYR . 27746 1 39 56 PHE . 27746 1 40 57 SER . 27746 1 41 58 VAL . 27746 1 42 59 VAL . 27746 1 43 60 THR . 27746 1 44 61 LEU . 27746 1 45 62 THR . 27746 1 46 63 THR . 27746 1 47 64 VAL . 27746 1 48 65 GLY . 27746 1 49 66 TYR . 27746 1 50 67 GLY . 27746 1 51 68 ASP . 27746 1 52 69 PHE . 27746 1 53 70 SER . 27746 1 54 71 PRO . 27746 1 55 72 GLN . 27746 1 56 73 THR . 27746 1 57 74 ASP . 27746 1 58 75 PHE . 27746 1 59 76 GLY . 27746 1 60 77 LYS . 27746 1 61 78 ILE . 27746 1 62 79 PHE . 27746 1 63 80 THR . 27746 1 64 81 ILE . 27746 1 65 82 LEU . 27746 1 66 83 TYR . 27746 1 67 84 ILE . 27746 1 68 85 PHE . 27746 1 69 86 ILE . 27746 1 70 87 GLY . 27746 1 71 88 ILE . 27746 1 72 89 GLY . 27746 1 73 90 LEU . 27746 1 74 91 VAL . 27746 1 75 92 PHE . 27746 1 76 93 GLY . 27746 1 77 94 PHE . 27746 1 78 95 ILE . 27746 1 79 96 HIS . 27746 1 80 97 LYS . 27746 1 81 98 LEU . 27746 1 82 99 ALA . 27746 1 83 100 VAL . 27746 1 84 101 ASN . 27746 1 85 102 VAL . 27746 1 86 103 GLN . 27746 1 87 104 LEU . 27746 1 88 105 PRO . 27746 1 89 106 SER . 27746 1 90 107 ILE . 27746 1 91 108 LEU . 27746 1 92 109 SER . 27746 1 93 110 ASN . 27746 1 94 111 LEU . 27746 1 95 112 VAL . 27746 1 96 113 PRO . 27746 1 97 114 ARG . 27746 1 98 115 GLY . 27746 1 99 116 SER . 27746 1 100 117 ARG . 27746 1 101 118 SER . 27746 1 102 119 HIS . 27746 1 103 120 HIS . 27746 1 104 121 HIS . 27746 1 105 122 HIS . 27746 1 106 123 HIS . 27746 1 107 124 HIS . 27746 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 27746 1 . ALA 2 2 27746 1 . LYS 3 3 27746 1 . ASP 4 4 27746 1 . LYS 5 5 27746 1 . GLU 6 6 27746 1 . PHE 7 7 27746 1 . GLN 8 8 27746 1 . VAL 9 9 27746 1 . LEU 10 10 27746 1 . PHE 11 11 27746 1 . VAL 12 12 27746 1 . LEU 13 13 27746 1 . THR 14 14 27746 1 . ILE 15 15 27746 1 . LEU 16 16 27746 1 . THR 17 17 27746 1 . LEU 18 18 27746 1 . ILE 19 19 27746 1 . SER 20 20 27746 1 . GLY 21 21 27746 1 . THR 22 22 27746 1 . ILE 23 23 27746 1 . PHE 24 24 27746 1 . TYR 25 25 27746 1 . SER 26 26 27746 1 . THR 27 27 27746 1 . VAL 28 28 27746 1 . GLU 29 29 27746 1 . GLY 30 30 27746 1 . LEU 31 31 27746 1 . ARG 32 32 27746 1 . PRO 33 33 27746 1 . ILE 34 34 27746 1 . ASP 35 35 27746 1 . ALA 36 36 27746 1 . LEU 37 37 27746 1 . TYR 38 38 27746 1 . PHE 39 39 27746 1 . SER 40 40 27746 1 . VAL 41 41 27746 1 . VAL 42 42 27746 1 . THR 43 43 27746 1 . LEU 44 44 27746 1 . THR 45 45 27746 1 . THR 46 46 27746 1 . VAL 47 47 27746 1 . GLY 48 48 27746 1 . TYR 49 49 27746 1 . GLY 50 50 27746 1 . ASP 51 51 27746 1 . PHE 52 52 27746 1 . SER 53 53 27746 1 . PRO 54 54 27746 1 . GLN 55 55 27746 1 . THR 56 56 27746 1 . ASP 57 57 27746 1 . PHE 58 58 27746 1 . GLY 59 59 27746 1 . LYS 60 60 27746 1 . ILE 61 61 27746 1 . PHE 62 62 27746 1 . THR 63 63 27746 1 . ILE 64 64 27746 1 . LEU 65 65 27746 1 . TYR 66 66 27746 1 . ILE 67 67 27746 1 . PHE 68 68 27746 1 . ILE 69 69 27746 1 . GLY 70 70 27746 1 . ILE 71 71 27746 1 . GLY 72 72 27746 1 . LEU 73 73 27746 1 . VAL 74 74 27746 1 . PHE 75 75 27746 1 . GLY 76 76 27746 1 . PHE 77 77 27746 1 . ILE 78 78 27746 1 . HIS 79 79 27746 1 . LYS 80 80 27746 1 . LEU 81 81 27746 1 . ALA 82 82 27746 1 . VAL 83 83 27746 1 . ASN 84 84 27746 1 . VAL 85 85 27746 1 . GLN 86 86 27746 1 . LEU 87 87 27746 1 . PRO 88 88 27746 1 . SER 89 89 27746 1 . ILE 90 90 27746 1 . LEU 91 91 27746 1 . SER 92 92 27746 1 . ASN 93 93 27746 1 . LEU 94 94 27746 1 . VAL 95 95 27746 1 . PRO 96 96 27746 1 . ARG 97 97 27746 1 . GLY 98 98 27746 1 . SER 99 99 27746 1 . ARG 100 100 27746 1 . SER 101 101 27746 1 . HIS 102 102 27746 1 . HIS 103 103 27746 1 . HIS 104 104 27746 1 . HIS 105 105 27746 1 . HIS 106 106 27746 1 . HIS 107 107 27746 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 27746 _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 $NaK2K . 1396 organism . 'Bacillus cereus' 'Bacillus cereus' . . Bacteria . Bacillus cereus . . . . . . . . . . . . . 27746 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 27746 _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 $NaK2K . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'C43 (DE3)' . . . . . pET28a . . . 27746 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27746 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Packed in a 1.9 mm rotor' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 NaK2K '[U-13C; U-15N; U-2H]' . . 1 $NaK2K . . 4.5 3 6 mg/mL . . . . 27746 1 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27746 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 27746 1 4 'E. Coli total lipid extract' 'natural abundance' . . . . . . 2 1 3 mg/mL . . . . 27746 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27746 _Sample.ID 2 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Packed in a 1.3 mm rotor' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 NaK2K '[U-13C; U-15N; U-2H]' . . 1 $NaK2K . . 2 1 3 mg/mL . . . . 27746 2 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27746 2 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 27746 2 4 'E. Coli total lipid extract' 'natural abundance' . . . . . . 1.0 0.5 1.5 mg/mL . . . . 27746 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27746 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . pH 27746 1 pressure 1 . atm 27746 1 temperature 273 . K 27746 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27746 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27746 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27746 1 . processing 27746 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27746 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27746 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27746 2 stop_ save_ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 27746 _Software.ID 3 _Software.Type . _Software.Name CCPN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27746 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27746 3 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 27746 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27746 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 27746 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Bruker Avance . 900 . . . 27746 1 2 spectrometer_2 Bruker Avance . 600 . . . 27746 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 27746 _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 '3D (H)CANH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27746 1 2 '3D (H)CONH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27746 1 3 '3D (H)CACO(N)H' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27746 1 4 '3D (H)COCA(N)H' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27746 1 5 '2D (H)NH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27746 1 6 '3D (H)CANH' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27746 1 7 '3D (H)CONH' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27746 1 8 '2D (H)NH' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27746 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27746 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . 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 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 27746 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 other . . . . 27746 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 27746 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27746 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_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 . _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 '3D (H)CANH' . . . 27746 1 2 '3D (H)CONH' . . . 27746 1 3 '3D (H)CACO(N)H' . . . 27746 1 4 '3D (H)COCA(N)H' . . . 27746 1 5 '2D (H)NH' . . . 27746 1 6 '3D (H)CANH' . . . 27746 1 7 '3D (H)CONH' . . . 27746 1 8 '2D (H)NH' . . . 27746 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.Ambiguity_set_ID _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 11 11 PHE C C 13 177.874 0.00 . 1 . . . . . 28 PHE CO . 27746 1 2 . 1 1 12 12 VAL H H 1 8.322 0.01 . 5 . . . . . 29 VAL H . 27746 1 3 . 1 1 12 12 VAL C C 13 178.066 0.07 . 5 . . . . . 29 VAL CO . 27746 1 4 . 1 1 12 12 VAL CA C 13 66.852 0.10 . 5 . . . . . 29 VAL CA . 27746 1 5 . 1 1 12 12 VAL N N 15 118.352 0.11 . 5 . . . . . 29 VAL N . 27746 1 6 . 1 1 13 13 LEU H H 1 9.078 0.04 . 5 . . . . . 30 LEU H . 27746 1 7 . 1 1 13 13 LEU C C 13 180.492 0.04 . 5 . . . . . 30 LEU CO . 27746 1 8 . 1 1 13 13 LEU CA C 13 57.686 0.00 . 5 . . . . . 30 LEU CA . 27746 1 9 . 1 1 13 13 LEU N N 15 117.752 0.02 . 5 . . . . . 30 LEU N . 27746 1 10 . 1 1 14 14 THR H H 1 8.341 0.01 . 5 . . . . . 31 THR H . 27746 1 11 . 1 1 14 14 THR C C 13 176.171 0.00 . 5 . . . . . 31 THR CO . 27746 1 12 . 1 1 14 14 THR CA C 13 68.945 0.00 . 5 . . . . . 31 THR CA . 27746 1 13 . 1 1 14 14 THR N N 15 121.284 0.01 . 5 . . . . . 31 THR N . 27746 1 14 . 1 1 15 15 ILE H H 1 8.333 0.00 . 5 . . . . . 32 ILE H . 27746 1 15 . 1 1 15 15 ILE C C 13 178.107 0.01 . 5 . . . . . 32 ILE CO . 27746 1 16 . 1 1 15 15 ILE CA C 13 66.808 0.04 . 5 . . . . . 32 ILE CA . 27746 1 17 . 1 1 15 15 ILE N N 15 117.823 0.00 . 5 . . . . . 32 ILE N . 27746 1 18 . 1 1 16 16 LEU H H 1 8.827 0.05 . 5 . . . . . 33 LEU H . 27746 1 19 . 1 1 16 16 LEU C C 13 180.422 0.05 . 5 . . . . . 33 LEU CO . 27746 1 20 . 1 1 16 16 LEU CA C 13 57.713 0.02 . 5 . . . . . 33 LEU CA . 27746 1 21 . 1 1 16 16 LEU N N 15 116.936 0.12 . 5 . . . . . 33 LEU N . 27746 1 22 . 1 1 17 17 THR H H 1 8.366 0.01 . 5 . . . . . 34 THR H . 27746 1 23 . 1 1 17 17 THR CA C 13 68.190 0.00 . 5 . . . . . 34 THR CA . 27746 1 24 . 1 1 17 17 THR N N 15 120.350 0.03 . 5 . . . . . 34 THR N . 27746 1 25 . 1 1 25 25 TYR C C 13 177.877 0.00 . 1 . . . . . 42 TYR CO . 27746 1 26 . 1 1 26 26 SER H H 1 8.444 0.01 . 1 . . . . . 43 SER H . 27746 1 27 . 1 1 26 26 SER C C 13 175.468 0.05 . 1 . . . . . 43 SER CO . 27746 1 28 . 1 1 26 26 SER CA C 13 60.179 0.15 . 1 . . . . . 43 SER CA . 27746 1 29 . 1 1 26 26 SER N N 15 118.509 0.04 . 1 . . . . . 43 SER N . 27746 1 30 . 1 1 27 27 THR H H 1 7.415 0.02 . 1 . . . . . 44 THR H . 27746 1 31 . 1 1 27 27 THR C C 13 176.140 0.03 . 1 . . . . . 44 THR CO . 27746 1 32 . 1 1 27 27 THR CA C 13 63.592 0.04 . 1 . . . . . 44 THR CA . 27746 1 33 . 1 1 27 27 THR N N 15 111.677 0.12 . 1 . . . . . 44 THR N . 27746 1 34 . 1 1 28 28 VAL H H 1 8.394 0.01 . 1 . . . . . 45 VAL H . 27746 1 35 . 1 1 28 28 VAL C C 13 177.046 0.01 . 1 . . . . . 45 VAL CO . 27746 1 36 . 1 1 28 28 VAL CA C 13 64.865 0.05 . 1 . . . . . 45 VAL CA . 27746 1 37 . 1 1 28 28 VAL N N 15 121.293 0.01 . 1 . . . . . 45 VAL N . 27746 1 38 . 1 1 29 29 GLU H H 1 6.235 0.01 . 1 . . . . . 46 GLU H . 27746 1 39 . 1 1 29 29 GLU C C 13 176.662 0.01 . 1 . . . . . 46 GLU CO . 27746 1 40 . 1 1 29 29 GLU CA C 13 55.240 0.05 . 1 . . . . . 46 GLU CA . 27746 1 41 . 1 1 29 29 GLU N N 15 111.519 0.11 . 1 . . . . . 46 GLU N . 27746 1 42 . 1 1 30 30 GLY H H 1 6.693 0.01 . 1 . . . . . 47 GLY H . 27746 1 43 . 1 1 30 30 GLY C C 13 174.202 0.03 . 1 . . . . . 47 GLY CO . 27746 1 44 . 1 1 30 30 GLY CA C 13 46.383 0.00 . 1 . . . . . 47 GLY CA . 27746 1 45 . 1 1 30 30 GLY N N 15 105.506 0.01 . 1 . . . . . 47 GLY N . 27746 1 46 . 1 1 31 31 LEU H H 1 7.490 0.01 . 1 . . . . . 48 LEU H . 27746 1 47 . 1 1 31 31 LEU C C 13 177.787 0.02 . 1 . . . . . 48 LEU CO . 27746 1 48 . 1 1 31 31 LEU CA C 13 54.189 0.02 . 1 . . . . . 48 LEU CA . 27746 1 49 . 1 1 31 31 LEU N N 15 119.474 0.03 . 1 . . . . . 48 LEU N . 27746 1 50 . 1 1 32 32 ARG H H 1 9.329 0.02 . 1 . . . . . 49 ARG H . 27746 1 51 . 1 1 32 32 ARG C C 13 176.609 0.00 . 1 . . . . . 49 ARG CO . 27746 1 52 . 1 1 32 32 ARG CA C 13 55.032 0.01 . 1 . . . . . 49 ARG CA . 27746 1 53 . 1 1 32 32 ARG N N 15 121.555 0.02 . 1 . . . . . 49 ARG N . 27746 1 54 . 1 1 33 33 PRO C C 13 177.555 0.01 . 1 . . . . . 50 PRO CO . 27746 1 55 . 1 1 33 33 PRO CA C 13 66.531 0.00 . 1 . . . . . 50 PRO CA . 27746 1 56 . 1 1 34 34 ILE H H 1 8.824 0.01 . 1 . . . . . 51 ILE H . 27746 1 57 . 1 1 34 34 ILE C C 13 176.029 0.01 . 1 . . . . . 51 ILE CO . 27746 1 58 . 1 1 34 34 ILE CA C 13 63.722 0.01 . 1 . . . . . 51 ILE CA . 27746 1 59 . 1 1 34 34 ILE N N 15 114.095 0.01 . 1 . . . . . 51 ILE N . 27746 1 60 . 1 1 35 35 ASP H H 1 6.506 0.01 . 1 . . . . . 52 ASP H . 27746 1 61 . 1 1 35 35 ASP C C 13 177.301 0.00 . 1 . . . . . 52 ASP CO . 27746 1 62 . 1 1 35 35 ASP CA C 13 56.813 0.02 . 1 . . . . . 52 ASP CA . 27746 1 63 . 1 1 35 35 ASP N N 15 121.994 0.01 . 1 . . . . . 52 ASP N . 27746 1 64 . 1 1 45 45 THR C C 13 176.660 0.03 . 1 . . . . . 62 THR CO . 27746 1 65 . 1 1 46 46 THR H H 1 7.600 0.00 . 1 . . . . . 63 THR H . 27746 1 66 . 1 1 46 46 THR C C 13 172.680 0.03 . 1 . . . . . 63 THR CO . 27746 1 67 . 1 1 46 46 THR CA C 13 63.070 0.00 . 1 . . . . . 63 THR CA . 27746 1 68 . 1 1 46 46 THR N N 15 110.320 0.00 . 1 . . . . . 63 THR N . 27746 1 69 . 1 1 47 47 VAL H H 1 7.240 0.00 . 1 . . . . . 64 VAL H . 27746 1 70 . 1 1 47 47 VAL C C 13 179.808 0.03 . 1 . . . . . 64 VAL CO . 27746 1 71 . 1 1 47 47 VAL CA C 13 65.742 0.00 . 1 . . . . . 64 VAL CA . 27746 1 72 . 1 1 47 47 VAL N N 15 122.320 0.00 . 1 . . . . . 64 VAL N . 27746 1 73 . 1 1 48 48 GLY H H 1 7.711 0.01 . 1 . . . . . 65 GLY H . 27746 1 74 . 1 1 48 48 GLY C C 13 175.211 0.04 . 1 . . . . . 65 GLY CO . 27746 1 75 . 1 1 48 48 GLY CA C 13 47.868 0.05 . 1 . . . . . 65 GLY CA . 27746 1 76 . 1 1 48 48 GLY N N 15 103.168 0.07 . 1 . . . . . 65 GLY N . 27746 1 77 . 1 1 49 49 TYR H H 1 6.053 0.01 . 1 . . . . . 66 TYR H . 27746 1 78 . 1 1 49 49 TYR C C 13 178.469 0.02 . 1 . . . . . 66 TYR CO . 27746 1 79 . 1 1 49 49 TYR CA C 13 60.238 0.04 . 1 . . . . . 66 TYR CA . 27746 1 80 . 1 1 49 49 TYR N N 15 115.911 0.02 . 1 . . . . . 66 TYR N . 27746 1 81 . 1 1 50 50 GLY H H 1 9.891 0.03 . 1 . . . . . 67 GLY H . 27746 1 82 . 1 1 50 50 GLY C C 13 174.489 0.07 . 1 . . . . . 67 GLY CO . 27746 1 83 . 1 1 50 50 GLY CA C 13 44.519 0.05 . 1 . . . . . 67 GLY CA . 27746 1 84 . 1 1 50 50 GLY N N 15 101.965 0.02 . 1 . . . . . 67 GLY N . 27746 1 85 . 1 1 51 51 ASP H H 1 9.338 0.01 . 1 . . . . . 68 ASP H . 27746 1 86 . 1 1 51 51 ASP C C 13 176.003 0.11 . 1 . . . . . 68 ASP CO . 27746 1 87 . 1 1 51 51 ASP CA C 13 55.382 0.03 . 1 . . . . . 68 ASP CA . 27746 1 88 . 1 1 51 51 ASP N N 15 120.534 0.03 . 1 . . . . . 68 ASP N . 27746 1 89 . 1 1 52 52 PHE H H 1 7.311 0.03 . 1 . . . . . 69 PHE H . 27746 1 90 . 1 1 52 52 PHE C C 13 173.697 0.02 . 1 . . . . . 69 PHE CO . 27746 1 91 . 1 1 52 52 PHE CA C 13 56.346 0.04 . 1 . . . . . 69 PHE CA . 27746 1 92 . 1 1 52 52 PHE N N 15 115.605 0.04 . 1 . . . . . 69 PHE N . 27746 1 93 . 1 1 53 53 SER H H 1 7.825 0.01 . 1 . . . . . 70 SER H . 27746 1 94 . 1 1 53 53 SER C C 13 173.658 0.00 . 1 . . . . . 70 SER CO . 27746 1 95 . 1 1 53 53 SER CA C 13 56.591 0.04 . 1 . . . . . 70 SER CA . 27746 1 96 . 1 1 53 53 SER N N 15 112.475 0.03 . 1 . . . . . 70 SER N . 27746 1 97 . 1 1 54 54 PRO C C 13 175.791 0.02 . 1 . . . . . 71 PRO CO . 27746 1 98 . 1 1 54 54 PRO CA C 13 62.635 0.00 . 1 . . . . . 71 PRO CA . 27746 1 99 . 1 1 55 55 GLN H H 1 10.473 0.02 . 1 . . . . . 72 GLN H . 27746 1 100 . 1 1 55 55 GLN C C 13 177.806 0.01 . 1 . . . . . 72 GLN CO . 27746 1 101 . 1 1 55 55 GLN CA C 13 54.617 0.02 . 1 . . . . . 72 GLN CA . 27746 1 102 . 1 1 55 55 GLN N N 15 121.204 0.01 . 1 . . . . . 72 GLN N . 27746 1 103 . 1 1 56 56 THR H H 1 9.518 0.02 . 1 . . . . . 73 THR H . 27746 1 104 . 1 1 56 56 THR C C 13 175.168 0.02 . 1 . . . . . 73 THR CO . 27746 1 105 . 1 1 56 56 THR CA C 13 60.153 0.01 . 1 . . . . . 73 THR CA . 27746 1 106 . 1 1 56 56 THR N N 15 115.142 0.07 . 1 . . . . . 73 THR N . 27746 1 107 . 1 1 57 57 ASP H H 1 9.289 0.01 . 1 . . . . . 74 ASP H . 27746 1 108 . 1 1 57 57 ASP C C 13 178.911 0.04 . 1 . . . . . 74 ASP CO . 27746 1 109 . 1 1 57 57 ASP CA C 13 57.786 0.03 . 1 . . . . . 74 ASP CA . 27746 1 110 . 1 1 57 57 ASP N N 15 125.236 0.05 . 1 . . . . . 74 ASP N . 27746 1 111 . 1 1 58 58 PHE H H 1 9.210 0.02 . 1 . . . . . 75 PHE H . 27746 1 112 . 1 1 58 58 PHE C C 13 178.147 0.02 . 1 . . . . . 75 PHE CO . 27746 1 113 . 1 1 58 58 PHE CA C 13 58.489 0.03 . 1 . . . . . 75 PHE CA . 27746 1 114 . 1 1 58 58 PHE N N 15 119.557 0.04 . 1 . . . . . 75 PHE N . 27746 1 115 . 1 1 59 59 GLY H H 1 8.879 0.02 . 1 . . . . . 76 GLY H . 27746 1 116 . 1 1 59 59 GLY C C 13 178.568 0.02 . 1 . . . . . 76 GLY CO . 27746 1 117 . 1 1 59 59 GLY CA C 13 46.466 0.03 . 1 . . . . . 76 GLY CA . 27746 1 118 . 1 1 59 59 GLY N N 15 107.390 0.01 . 1 . . . . . 76 GLY N . 27746 1 119 . 1 1 60 60 LYS H H 1 8.916 0.01 . 1 . . . . . 77 LYS H . 27746 1 120 . 1 1 60 60 LYS C C 13 177.504 0.00 . 1 . . . . . 77 LYS CO . 27746 1 121 . 1 1 60 60 LYS CA C 13 61.066 0.03 . 1 . . . . . 77 LYS CA . 27746 1 122 . 1 1 60 60 LYS N N 15 128.127 0.01 . 1 . . . . . 77 LYS N . 27746 1 123 . 1 1 71 71 ILE C C 13 179.896 0.01 . 1 . . . . . 88 ILE CO . 27746 1 124 . 1 1 71 71 ILE CA C 13 66.106 0.00 . 1 . . . . . 88 ILE CA . 27746 1 125 . 1 1 72 72 GLY H H 1 7.597 0.03 . 1 . . . . . 89 GLY H . 27746 1 126 . 1 1 72 72 GLY C C 13 175.297 0.04 . 1 . . . . . 89 GLY CO . 27746 1 127 . 1 1 72 72 GLY CA C 13 47.968 0.12 . 1 . . . . . 89 GLY CA . 27746 1 128 . 1 1 72 72 GLY N N 15 102.499 0.08 . 1 . . . . . 89 GLY N . 27746 1 129 . 1 1 73 73 LEU H H 1 8.787 0.03 . 1 . . . . . 90 LEU H . 27746 1 130 . 1 1 73 73 LEU C C 13 178.958 0.00 . 1 . . . . . 90 LEU CO . 27746 1 131 . 1 1 73 73 LEU CA C 13 58.114 0.04 . 1 . . . . . 90 LEU CA . 27746 1 132 . 1 1 73 73 LEU N N 15 121.915 0.03 . 1 . . . . . 90 LEU N . 27746 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 27746 1 2 3 27746 1 3 4 27746 1 4 5 27746 1 5 6 27746 1 5 18 27746 1 6 7 27746 1 6 19 27746 1 7 8 27746 1 7 20 27746 1 8 9 27746 1 8 21 27746 1 9 10 27746 1 9 22 27746 1 10 11 27746 1 11 12 27746 1 11 23 27746 1 12 13 27746 1 12 24 27746 1 13 14 27746 1 14 15 27746 1 15 16 27746 1 16 17 27746 1 stop_ save_