data_51645 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51645 _Entry.Title ; Full-length NaK ILV chemical shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-29 _Entry.Accession_date 2022-09-29 _Entry.Last_release_date 2022-09-30 _Entry.Original_release_date 2022-09-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Katherine Henzler-Wildman . . . 0000-0002-5295-2121 51645 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51645 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 51645 '15N chemical shifts' 21 51645 '1H chemical shifts' 174 51645 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 . . 2022-11-21 . original BMRB . 51645 stop_ loop_ _BMRbig_link.BMRbig_ID _BMRbig_link.Entry_ID bmrbig74 51645 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51644 'ILV chemical shifts of NaK2K d18' 51645 BMRB 51646 'NaK d18 F92A ILV shifts' 51645 PDB 2ahz 'X-ray structure of full-length NaK' 51645 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51645 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36326620 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Full opening of helix bundle does not lead to NaK channel activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Gen. Physiol.' _Citation.Journal_name_full 'The Journal of general physiology' _Citation.Journal_volume 154 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1540-7748 _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 e202213196 _Citation.Page_last e202213196 _Citation.Year 2022 _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 Vilius Kurauskas V. . . . 51645 1 2 Marco Tonelli M. . . . 51645 1 3 Katherine Henzler-Wildman K. . . . 51645 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51645 _Assembly.ID 1 _Assembly.Name 'Full-length NaK' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 NaK 1 $entity_1 . . yes native no no . . . 51645 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 PDB 2ahz . . X-ray 2.8 . . 51645 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Ion channel' 51645 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51645 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSHMALSFLLTLKRMLRACL RAWKDKEFQVLFVLTILTLI SGTIFYSTVEGLRPIDALYF SVVTLTTVGDGNFSPQTDFG KIFTILYIFIGIGLVFGFIH KLAVNVQLPSILSNRKKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -3 GLY -2 SER -1 HIS 0 MET 1 ALA 2 LEU 3 SER ...... 112 LYS 113 LYS 114 GLU ; _Entity.Polymer_author_seq_details 'Residues -3 to 1 - residual after cleavage with thrombin' _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 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q81HW2 . . . . . . . . . . . . . . . . 51645 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Ion channel' 51645 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 -3 GLY . 51645 1 2 -2 SER . 51645 1 3 -1 HIS . 51645 1 4 0 MET . 51645 1 5 1 ALA . 51645 1 6 2 LEU . 51645 1 7 3 SER . 51645 1 8 4 PHE . 51645 1 9 5 LEU . 51645 1 10 6 LEU . 51645 1 11 7 THR . 51645 1 12 8 LEU . 51645 1 13 9 LYS . 51645 1 14 10 ARG . 51645 1 15 11 MET . 51645 1 16 12 LEU . 51645 1 17 13 ARG . 51645 1 18 14 ALA . 51645 1 19 15 CYS . 51645 1 20 16 LEU . 51645 1 21 17 ARG . 51645 1 22 18 ALA . 51645 1 23 19 TRP . 51645 1 24 20 LYS . 51645 1 25 21 ASP . 51645 1 26 22 LYS . 51645 1 27 23 GLU . 51645 1 28 24 PHE . 51645 1 29 25 GLN . 51645 1 30 26 VAL . 51645 1 31 27 LEU . 51645 1 32 28 PHE . 51645 1 33 29 VAL . 51645 1 34 30 LEU . 51645 1 35 31 THR . 51645 1 36 32 ILE . 51645 1 37 33 LEU . 51645 1 38 34 THR . 51645 1 39 35 LEU . 51645 1 40 36 ILE . 51645 1 41 37 SER . 51645 1 42 38 GLY . 51645 1 43 39 THR . 51645 1 44 40 ILE . 51645 1 45 41 PHE . 51645 1 46 42 TYR . 51645 1 47 43 SER . 51645 1 48 44 THR . 51645 1 49 45 VAL . 51645 1 50 46 GLU . 51645 1 51 47 GLY . 51645 1 52 48 LEU . 51645 1 53 49 ARG . 51645 1 54 50 PRO . 51645 1 55 51 ILE . 51645 1 56 52 ASP . 51645 1 57 53 ALA . 51645 1 58 54 LEU . 51645 1 59 55 TYR . 51645 1 60 56 PHE . 51645 1 61 57 SER . 51645 1 62 58 VAL . 51645 1 63 59 VAL . 51645 1 64 60 THR . 51645 1 65 61 LEU . 51645 1 66 62 THR . 51645 1 67 63 THR . 51645 1 68 64 VAL . 51645 1 69 65 GLY . 51645 1 70 66 ASP . 51645 1 71 67 GLY . 51645 1 72 68 ASN . 51645 1 73 69 PHE . 51645 1 74 70 SER . 51645 1 75 71 PRO . 51645 1 76 72 GLN . 51645 1 77 73 THR . 51645 1 78 74 ASP . 51645 1 79 75 PHE . 51645 1 80 76 GLY . 51645 1 81 77 LYS . 51645 1 82 78 ILE . 51645 1 83 79 PHE . 51645 1 84 80 THR . 51645 1 85 81 ILE . 51645 1 86 82 LEU . 51645 1 87 83 TYR . 51645 1 88 84 ILE . 51645 1 89 85 PHE . 51645 1 90 86 ILE . 51645 1 91 87 GLY . 51645 1 92 88 ILE . 51645 1 93 89 GLY . 51645 1 94 90 LEU . 51645 1 95 91 VAL . 51645 1 96 92 PHE . 51645 1 97 93 GLY . 51645 1 98 94 PHE . 51645 1 99 95 ILE . 51645 1 100 96 HIS . 51645 1 101 97 LYS . 51645 1 102 98 LEU . 51645 1 103 99 ALA . 51645 1 104 100 VAL . 51645 1 105 101 ASN . 51645 1 106 102 VAL . 51645 1 107 103 GLN . 51645 1 108 104 LEU . 51645 1 109 105 PRO . 51645 1 110 106 SER . 51645 1 111 107 ILE . 51645 1 112 108 LEU . 51645 1 113 109 SER . 51645 1 114 110 ASN . 51645 1 115 111 ARG . 51645 1 116 112 LYS . 51645 1 117 113 LYS . 51645 1 118 114 GLU . 51645 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 . GLY 1 1 51645 1 . SER 2 2 51645 1 . HIS 3 3 51645 1 . MET 4 4 51645 1 . ALA 5 5 51645 1 . LEU 6 6 51645 1 . SER 7 7 51645 1 . PHE 8 8 51645 1 . LEU 9 9 51645 1 . LEU 10 10 51645 1 . THR 11 11 51645 1 . LEU 12 12 51645 1 . LYS 13 13 51645 1 . ARG 14 14 51645 1 . MET 15 15 51645 1 . LEU 16 16 51645 1 . ARG 17 17 51645 1 . ALA 18 18 51645 1 . CYS 19 19 51645 1 . LEU 20 20 51645 1 . ARG 21 21 51645 1 . ALA 22 22 51645 1 . TRP 23 23 51645 1 . LYS 24 24 51645 1 . ASP 25 25 51645 1 . LYS 26 26 51645 1 . GLU 27 27 51645 1 . PHE 28 28 51645 1 . GLN 29 29 51645 1 . VAL 30 30 51645 1 . LEU 31 31 51645 1 . PHE 32 32 51645 1 . VAL 33 33 51645 1 . LEU 34 34 51645 1 . THR 35 35 51645 1 . ILE 36 36 51645 1 . LEU 37 37 51645 1 . THR 38 38 51645 1 . LEU 39 39 51645 1 . ILE 40 40 51645 1 . SER 41 41 51645 1 . GLY 42 42 51645 1 . THR 43 43 51645 1 . ILE 44 44 51645 1 . PHE 45 45 51645 1 . TYR 46 46 51645 1 . SER 47 47 51645 1 . THR 48 48 51645 1 . VAL 49 49 51645 1 . GLU 50 50 51645 1 . GLY 51 51 51645 1 . LEU 52 52 51645 1 . ARG 53 53 51645 1 . PRO 54 54 51645 1 . ILE 55 55 51645 1 . ASP 56 56 51645 1 . ALA 57 57 51645 1 . LEU 58 58 51645 1 . TYR 59 59 51645 1 . PHE 60 60 51645 1 . SER 61 61 51645 1 . VAL 62 62 51645 1 . VAL 63 63 51645 1 . THR 64 64 51645 1 . LEU 65 65 51645 1 . THR 66 66 51645 1 . THR 67 67 51645 1 . VAL 68 68 51645 1 . GLY 69 69 51645 1 . ASP 70 70 51645 1 . GLY 71 71 51645 1 . ASN 72 72 51645 1 . PHE 73 73 51645 1 . SER 74 74 51645 1 . PRO 75 75 51645 1 . GLN 76 76 51645 1 . THR 77 77 51645 1 . ASP 78 78 51645 1 . PHE 79 79 51645 1 . GLY 80 80 51645 1 . LYS 81 81 51645 1 . ILE 82 82 51645 1 . PHE 83 83 51645 1 . THR 84 84 51645 1 . ILE 85 85 51645 1 . LEU 86 86 51645 1 . TYR 87 87 51645 1 . ILE 88 88 51645 1 . PHE 89 89 51645 1 . ILE 90 90 51645 1 . GLY 91 91 51645 1 . ILE 92 92 51645 1 . GLY 93 93 51645 1 . LEU 94 94 51645 1 . VAL 95 95 51645 1 . PHE 96 96 51645 1 . GLY 97 97 51645 1 . PHE 98 98 51645 1 . ILE 99 99 51645 1 . HIS 100 100 51645 1 . LYS 101 101 51645 1 . LEU 102 102 51645 1 . ALA 103 103 51645 1 . VAL 104 104 51645 1 . ASN 105 105 51645 1 . VAL 106 106 51645 1 . GLN 107 107 51645 1 . LEU 108 108 51645 1 . PRO 109 109 51645 1 . SER 110 110 51645 1 . ILE 111 111 51645 1 . LEU 112 112 51645 1 . SER 113 113 51645 1 . ASN 114 114 51645 1 . ARG 115 115 51645 1 . LYS 116 116 51645 1 . LYS 117 117 51645 1 . GLU 118 118 51645 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51645 _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 . 1396 organism . 'Bacillus cereus' 'Bacillus cereus' . . Bacteria . Bacillus cereus . . . . . . . . . . . . . 51645 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51645 _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 BL21(DE3) . . plasmid . . pET15b . . . 51645 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51645 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'Full-length NaK' '[U-15N; U-2H, ILV 13C, 1H]' . . 1 $entity_1 . . 0.76 . . mM . . . . 51645 1 2 MOPS 'natural abundance' . . . . . . 100 . . mM . . . . 51645 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 51645 1 4 DMPC '[U-99% 2H]' . . . . . . 44 . . mM . . . . 51645 1 5 DHPC '[U-99% 2H]' . . . . . . 113 . . mM . . . . 51645 1 6 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51645 1 7 NaN3 'natural abundance' . . . . . . 0.1 . . mg . . . . 51645 1 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 51645 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 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 'ionic strength' 0.1 . M 51645 1 pH 7 . pH 51645 1 pressure 1 . atm 51645 1 temperature 313 . K 51645 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51645 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 'Version 9.0' _Software.DOI . _Software.Details 'Rev 2017.212.11.38 64-bit' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51645 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51645 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51645 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51645 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Fleckvieh _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51645 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51645 1 2 '3D 13C, 13C NOESY HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51645 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51645 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 carbon' . . . . ppm 25 internal direct 1 . . . . . 51645 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51645 1 N 15 na na . . . . na 0 na direct 1 . . . . . 51645 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51645 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Full-length NaK' _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 $chem_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 '2D 1H-13C HMQC' . . . 51645 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 $software_2 . . 51645 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 24 24 LYS H H 1 7.585 . . 1 . . 221 . . 20 LYS H . 51645 1 2 . 1 . 1 24 24 LYS N N 15 118.490 . . 1 . . 222 . . 20 LYS N . 51645 1 3 . 1 . 1 26 26 LYS H H 1 8.618 . . 1 . . 235 . . 22 LYS H . 51645 1 4 . 1 . 1 26 26 LYS N N 15 127.815 . . 1 . . 236 . . 22 LYS N . 51645 1 5 . 1 . 1 30 30 VAL HG11 H 1 0.938 0.003 . 1 . . 125 . . 26 VAL HG11 . 51645 1 6 . 1 . 1 30 30 VAL HG12 H 1 0.938 0.003 . 1 . . 125 . . 26 VAL HG12 . 51645 1 7 . 1 . 1 30 30 VAL HG13 H 1 0.938 0.003 . 1 . . 125 . . 26 VAL HG13 . 51645 1 8 . 1 . 1 30 30 VAL HG21 H 1 1.084 0.004 . 1 . . 131 . . 26 VAL HG21 . 51645 1 9 . 1 . 1 30 30 VAL HG22 H 1 1.084 0.004 . 1 . . 131 . . 26 VAL HG22 . 51645 1 10 . 1 . 1 30 30 VAL HG23 H 1 1.084 0.004 . 1 . . 131 . . 26 VAL HG23 . 51645 1 11 . 1 . 1 30 30 VAL CG1 C 13 21.609 0.03 . 1 . . 126 . . 26 VAL CG1 . 51645 1 12 . 1 . 1 30 30 VAL CG2 C 13 22.959 0.017 . 1 . . 132 . . 26 VAL CG2 . 51645 1 13 . 1 . 1 31 31 LEU HD11 H 1 0.892 . . 1 . . 172 . . 27 LEU HD11 . 51645 1 14 . 1 . 1 31 31 LEU HD12 H 1 0.892 . . 1 . . 172 . . 27 LEU HD12 . 51645 1 15 . 1 . 1 31 31 LEU HD13 H 1 0.892 . . 1 . . 172 . . 27 LEU HD13 . 51645 1 16 . 1 . 1 31 31 LEU HD21 H 1 0.940 0.003 . 1 . . 187 . . 27 LEU HD21 . 51645 1 17 . 1 . 1 31 31 LEU HD22 H 1 0.940 0.003 . 1 . . 187 . . 27 LEU HD22 . 51645 1 18 . 1 . 1 31 31 LEU HD23 H 1 0.940 0.003 . 1 . . 187 . . 27 LEU HD23 . 51645 1 19 . 1 . 1 31 31 LEU CD1 C 13 25.253 0.068 . 1 . . 171 . . 27 LEU CD1 . 51645 1 20 . 1 . 1 31 31 LEU CD2 C 13 22.934 0.041 . 1 . . 188 . . 27 LEU CD2 . 51645 1 21 . 1 . 1 33 33 VAL HG11 H 1 0.857 0.007 . 1 . . 163 . . 29 VAL HG11 . 51645 1 22 . 1 . 1 33 33 VAL HG12 H 1 0.857 0.007 . 1 . . 163 . . 29 VAL HG12 . 51645 1 23 . 1 . 1 33 33 VAL HG13 H 1 0.857 0.007 . 1 . . 163 . . 29 VAL HG13 . 51645 1 24 . 1 . 1 33 33 VAL HG21 H 1 1.214 0.009 . 1 . . 133 . . 29 VAL HG21 . 51645 1 25 . 1 . 1 33 33 VAL HG22 H 1 1.214 0.009 . 1 . . 133 . . 29 VAL HG22 . 51645 1 26 . 1 . 1 33 33 VAL HG23 H 1 1.214 0.009 . 1 . . 133 . . 29 VAL HG23 . 51645 1 27 . 1 . 1 33 33 VAL CG1 C 13 21.482 0.025 . 1 . . 164 . . 29 VAL CG1 . 51645 1 28 . 1 . 1 33 33 VAL CG2 C 13 23.408 0.023 . 1 . . 134 . . 29 VAL CG2 . 51645 1 29 . 1 . 1 34 34 LEU H H 1 8.715 . . 1 . . 247 . . 30 LEU H . 51645 1 30 . 1 . 1 34 34 LEU HD11 H 1 0.844 0.004 . 1 . . 185 . . 30 LEU HD11 . 51645 1 31 . 1 . 1 34 34 LEU HD12 H 1 0.844 0.004 . 1 . . 185 . . 30 LEU HD12 . 51645 1 32 . 1 . 1 34 34 LEU HD13 H 1 0.844 0.004 . 1 . . 185 . . 30 LEU HD13 . 51645 1 33 . 1 . 1 34 34 LEU HD21 H 1 0.805 . . 1 . . 196 . . 30 LEU HD21 . 51645 1 34 . 1 . 1 34 34 LEU HD22 H 1 0.805 . . 1 . . 196 . . 30 LEU HD22 . 51645 1 35 . 1 . 1 34 34 LEU HD23 H 1 0.805 . . 1 . . 196 . . 30 LEU HD23 . 51645 1 36 . 1 . 1 34 34 LEU CD1 C 13 25.874 0.033 . 1 . . 186 . . 30 LEU CD1 . 51645 1 37 . 1 . 1 34 34 LEU CD2 C 13 22.359 . . 1 . . 195 . . 30 LEU CD2 . 51645 1 38 . 1 . 1 34 34 LEU N N 15 118.049 . . 1 . . 248 . . 30 LEU N . 51645 1 39 . 1 . 1 36 36 ILE HD11 H 1 0.181 0.004 . 1 . . 97 . . 32 ILE HD11 . 51645 1 40 . 1 . 1 36 36 ILE HD12 H 1 0.181 0.004 . 1 . . 97 . . 32 ILE HD12 . 51645 1 41 . 1 . 1 36 36 ILE HD13 H 1 0.181 0.004 . 1 . . 97 . . 32 ILE HD13 . 51645 1 42 . 1 . 1 36 36 ILE CD1 C 13 10.590 0.022 . 1 . . 98 . . 32 ILE CD1 . 51645 1 43 . 1 . 1 37 37 LEU HD11 H 1 0.793 . . 1 . . 200 . . 33 LEU HD11 . 51645 1 44 . 1 . 1 37 37 LEU HD12 H 1 0.793 . . 1 . . 200 . . 33 LEU HD12 . 51645 1 45 . 1 . 1 37 37 LEU HD13 H 1 0.793 . . 1 . . 200 . . 33 LEU HD13 . 51645 1 46 . 1 . 1 37 37 LEU HD21 H 1 0.716 0.001 . 1 . . 198 . . 33 LEU HD21 . 51645 1 47 . 1 . 1 37 37 LEU HD22 H 1 0.716 0.001 . 1 . . 198 . . 33 LEU HD22 . 51645 1 48 . 1 . 1 37 37 LEU HD23 H 1 0.716 0.001 . 1 . . 198 . . 33 LEU HD23 . 51645 1 49 . 1 . 1 37 37 LEU CD1 C 13 25.124 . . 1 . . 199 . . 33 LEU CD1 . 51645 1 50 . 1 . 1 37 37 LEU CD2 C 13 22.863 0.019 . 1 . . 197 . . 33 LEU CD2 . 51645 1 51 . 1 . 1 39 39 LEU HD11 H 1 0.736 0.002 . 1 . . 167 . . 35 LEU HD11 . 51645 1 52 . 1 . 1 39 39 LEU HD12 H 1 0.736 0.002 . 1 . . 167 . . 35 LEU HD12 . 51645 1 53 . 1 . 1 39 39 LEU HD13 H 1 0.736 0.002 . 1 . . 167 . . 35 LEU HD13 . 51645 1 54 . 1 . 1 39 39 LEU HD21 H 1 0.876 0.003 . 1 . . 145 . . 35 LEU HD21 . 51645 1 55 . 1 . 1 39 39 LEU HD22 H 1 0.876 0.003 . 1 . . 145 . . 35 LEU HD22 . 51645 1 56 . 1 . 1 39 39 LEU HD23 H 1 0.876 0.003 . 1 . . 145 . . 35 LEU HD23 . 51645 1 57 . 1 . 1 39 39 LEU CD1 C 13 25.650 0.021 . 1 . . 168 . . 35 LEU CD1 . 51645 1 58 . 1 . 1 39 39 LEU CD2 C 13 22.431 0.031 . 1 . . 146 . . 35 LEU CD2 . 51645 1 59 . 1 . 1 40 40 ILE HD11 H 1 0.735 0.002 . 1 . . 105 . . 36 ILE HD11 . 51645 1 60 . 1 . 1 40 40 ILE HD12 H 1 0.735 0.002 . 1 . . 105 . . 36 ILE HD12 . 51645 1 61 . 1 . 1 40 40 ILE HD13 H 1 0.735 0.002 . 1 . . 105 . . 36 ILE HD13 . 51645 1 62 . 1 . 1 40 40 ILE CD1 C 13 13.234 0.049 . 1 . . 106 . . 36 ILE CD1 . 51645 1 63 . 1 . 1 44 44 ILE HD11 H 1 0.778 . . 1 . . 109 . . 40 ILE HD11 . 51645 1 64 . 1 . 1 44 44 ILE HD12 H 1 0.778 . . 1 . . 109 . . 40 ILE HD12 . 51645 1 65 . 1 . 1 44 44 ILE HD13 H 1 0.778 . . 1 . . 109 . . 40 ILE HD13 . 51645 1 66 . 1 . 1 44 44 ILE CD1 C 13 13.846 . . 1 . . 110 . . 40 ILE CD1 . 51645 1 67 . 1 . 1 49 49 VAL HG11 H 1 0.701 0.007 . 1 . . 119 . . 45 VAL HG11 . 51645 1 68 . 1 . 1 49 49 VAL HG12 H 1 0.701 0.007 . 1 . . 119 . . 45 VAL HG12 . 51645 1 69 . 1 . 1 49 49 VAL HG13 H 1 0.701 0.007 . 1 . . 119 . . 45 VAL HG13 . 51645 1 70 . 1 . 1 49 49 VAL HG21 H 1 0.196 0.003 . 1 . . 153 . . 45 VAL HG21 . 51645 1 71 . 1 . 1 49 49 VAL HG22 H 1 0.196 0.003 . 1 . . 153 . . 45 VAL HG22 . 51645 1 72 . 1 . 1 49 49 VAL HG23 H 1 0.196 0.003 . 1 . . 153 . . 45 VAL HG23 . 51645 1 73 . 1 . 1 49 49 VAL CG1 C 13 21.118 0.004 . 1 . . 120 . . 45 VAL CG1 . 51645 1 74 . 1 . 1 49 49 VAL CG2 C 13 22.353 0.006 . 1 . . 154 . . 45 VAL CG2 . 51645 1 75 . 1 . 1 50 50 GLU H H 1 6.442 . . 1 . . 217 . . 46 GLU H . 51645 1 76 . 1 . 1 50 50 GLU N N 15 112.566 . . 1 . . 218 . . 46 GLU N . 51645 1 77 . 1 . 1 51 51 GLY H H 1 6.702 . . 1 . . 219 . . 47 GLY H . 51645 1 78 . 1 . 1 51 51 GLY N N 15 106.217 . . 1 . . 220 . . 47 GLY N . 51645 1 79 . 1 . 1 52 52 LEU H H 1 7.058 . . 1 . . 211 . . 48 LEU H . 51645 1 80 . 1 . 1 52 52 LEU HD11 H 1 0.351 0.002 . 1 . . 155 . . 48 LEU HD11 . 51645 1 81 . 1 . 1 52 52 LEU HD12 H 1 0.351 0.002 . 1 . . 155 . . 48 LEU HD12 . 51645 1 82 . 1 . 1 52 52 LEU HD13 H 1 0.351 0.002 . 1 . . 155 . . 48 LEU HD13 . 51645 1 83 . 1 . 1 52 52 LEU HD21 H 1 0.047 0.003 . 1 . . 149 . . 48 LEU HD21 . 51645 1 84 . 1 . 1 52 52 LEU HD22 H 1 0.047 0.003 . 1 . . 149 . . 48 LEU HD22 . 51645 1 85 . 1 . 1 52 52 LEU HD23 H 1 0.047 0.003 . 1 . . 149 . . 48 LEU HD23 . 51645 1 86 . 1 . 1 52 52 LEU CD1 C 13 21.461 0.001 . 1 . . 156 . . 48 LEU CD1 . 51645 1 87 . 1 . 1 52 52 LEU CD2 C 13 24.371 0.001 . 1 . . 150 . . 48 LEU CD2 . 51645 1 88 . 1 . 1 52 52 LEU N N 15 118.929 . . 1 . . 212 . . 48 LEU N . 51645 1 89 . 1 . 1 53 53 ARG H H 1 9.024 . . 1 . . 239 . . 49 ARG H . 51645 1 90 . 1 . 1 53 53 ARG N N 15 122.025 . . 1 . . 240 . . 49 ARG N . 51645 1 91 . 1 . 1 55 55 ILE H H 1 8.615 . . 1 . . 209 . . 51 ILE H . 51645 1 92 . 1 . 1 55 55 ILE HD11 H 1 0.976 0.004 . 1 . . 115 . . 51 ILE HD11 . 51645 1 93 . 1 . 1 55 55 ILE HD12 H 1 0.976 0.004 . 1 . . 115 . . 51 ILE HD12 . 51645 1 94 . 1 . 1 55 55 ILE HD13 H 1 0.976 0.004 . 1 . . 115 . . 51 ILE HD13 . 51645 1 95 . 1 . 1 55 55 ILE CD1 C 13 13.734 0.021 . 1 . . 116 . . 51 ILE CD1 . 51645 1 96 . 1 . 1 55 55 ILE N N 15 114.700 . . 1 . . 210 . . 51 ILE N . 51645 1 97 . 1 . 1 56 56 ASP H H 1 6.744 . . 1 . . 213 . . 52 ASP H . 51645 1 98 . 1 . 1 56 56 ASP N N 15 123.280 . . 1 . . 214 . . 52 ASP N . 51645 1 99 . 1 . 1 58 58 LEU HD11 H 1 0.910 0.002 . 1 . . 143 . . 54 LEU HD11 . 51645 1 100 . 1 . 1 58 58 LEU HD12 H 1 0.910 0.002 . 1 . . 143 . . 54 LEU HD12 . 51645 1 101 . 1 . 1 58 58 LEU HD13 H 1 0.910 0.002 . 1 . . 143 . . 54 LEU HD13 . 51645 1 102 . 1 . 1 58 58 LEU HD21 H 1 0.876 0.002 . 1 . . 173 . . 54 LEU HD21 . 51645 1 103 . 1 . 1 58 58 LEU HD22 H 1 0.876 0.002 . 1 . . 173 . . 54 LEU HD22 . 51645 1 104 . 1 . 1 58 58 LEU HD23 H 1 0.876 0.002 . 1 . . 173 . . 54 LEU HD23 . 51645 1 105 . 1 . 1 58 58 LEU CD1 C 13 22.563 0.022 . 1 . . 144 . . 54 LEU CD1 . 51645 1 106 . 1 . 1 58 58 LEU CD2 C 13 26.413 0.022 . 1 . . 174 . . 54 LEU CD2 . 51645 1 107 . 1 . 1 62 62 VAL HG11 H 1 0.776 0.001 . 1 . . 121 . . 58 VAL HG11 . 51645 1 108 . 1 . 1 62 62 VAL HG12 H 1 0.776 0.001 . 1 . . 121 . . 58 VAL HG12 . 51645 1 109 . 1 . 1 62 62 VAL HG13 H 1 0.776 0.001 . 1 . . 121 . . 58 VAL HG13 . 51645 1 110 . 1 . 1 62 62 VAL HG21 H 1 1.183 0.005 . 1 . . 135 . . 58 VAL HG21 . 51645 1 111 . 1 . 1 62 62 VAL HG22 H 1 1.183 0.005 . 1 . . 135 . . 58 VAL HG22 . 51645 1 112 . 1 . 1 62 62 VAL HG23 H 1 1.183 0.005 . 1 . . 135 . . 58 VAL HG23 . 51645 1 113 . 1 . 1 62 62 VAL CG1 C 13 21.060 0.02 . 1 . . 122 . . 58 VAL CG1 . 51645 1 114 . 1 . 1 62 62 VAL CG2 C 13 24.026 0.027 . 1 . . 136 . . 58 VAL CG2 . 51645 1 115 . 1 . 1 63 63 VAL HG11 H 1 0.357 0.002 . 1 . . 204 . . 59 VAL HG11 . 51645 1 116 . 1 . 1 63 63 VAL HG12 H 1 0.357 0.002 . 1 . . 204 . . 59 VAL HG12 . 51645 1 117 . 1 . 1 63 63 VAL HG13 H 1 0.357 0.002 . 1 . . 204 . . 59 VAL HG13 . 51645 1 118 . 1 . 1 63 63 VAL HG21 H 1 0.755 0.006 . 1 . . 202 . . 59 VAL HG21 . 51645 1 119 . 1 . 1 63 63 VAL HG22 H 1 0.755 0.006 . 1 . . 202 . . 59 VAL HG22 . 51645 1 120 . 1 . 1 63 63 VAL HG23 H 1 0.755 0.006 . 1 . . 202 . . 59 VAL HG23 . 51645 1 121 . 1 . 1 63 63 VAL CG1 C 13 20.114 0.01 . 1 . . 203 . . 59 VAL CG1 . 51645 1 122 . 1 . 1 63 63 VAL CG2 C 13 18.663 0.015 . 1 . . 201 . . 59 VAL CG2 . 51645 1 123 . 1 . 1 65 65 LEU HD11 H 1 0.368 0.002 . 1 . . 147 . . 61 LEU HD11 . 51645 1 124 . 1 . 1 65 65 LEU HD12 H 1 0.368 0.002 . 1 . . 147 . . 61 LEU HD12 . 51645 1 125 . 1 . 1 65 65 LEU HD13 H 1 0.368 0.002 . 1 . . 147 . . 61 LEU HD13 . 51645 1 126 . 1 . 1 65 65 LEU HD21 H 1 0.198 0.006 . 1 . . 151 . . 61 LEU HD21 . 51645 1 127 . 1 . 1 65 65 LEU HD22 H 1 0.198 0.006 . 1 . . 151 . . 61 LEU HD22 . 51645 1 128 . 1 . 1 65 65 LEU HD23 H 1 0.198 0.006 . 1 . . 151 . . 61 LEU HD23 . 51645 1 129 . 1 . 1 65 65 LEU CD1 C 13 25.942 0.018 . 1 . . 148 . . 61 LEU CD1 . 51645 1 130 . 1 . 1 65 65 LEU CD2 C 13 22.654 0.027 . 1 . . 152 . . 61 LEU CD2 . 51645 1 131 . 1 . 1 68 68 VAL HG11 H 1 1.023 0.004 . 1 . . 127 . . 64 VAL HG11 . 51645 1 132 . 1 . 1 68 68 VAL HG12 H 1 1.023 0.004 . 1 . . 127 . . 64 VAL HG12 . 51645 1 133 . 1 . 1 68 68 VAL HG13 H 1 1.023 0.004 . 1 . . 127 . . 64 VAL HG13 . 51645 1 134 . 1 . 1 68 68 VAL HG21 H 1 1.056 0.003 . 1 . . 129 . . 64 VAL HG21 . 51645 1 135 . 1 . 1 68 68 VAL HG22 H 1 1.056 0.003 . 1 . . 129 . . 64 VAL HG22 . 51645 1 136 . 1 . 1 68 68 VAL HG23 H 1 1.056 0.003 . 1 . . 129 . . 64 VAL HG23 . 51645 1 137 . 1 . 1 68 68 VAL CG1 C 13 21.906 0.031 . 1 . . 128 . . 64 VAL CG1 . 51645 1 138 . 1 . 1 68 68 VAL CG2 C 13 22.352 0.014 . 1 . . 130 . . 64 VAL CG2 . 51645 1 139 . 1 . 1 71 71 GLY H H 1 8.771 . . 1 . . 229 . . 67 GLY H . 51645 1 140 . 1 . 1 71 71 GLY N N 15 112.967 . . 1 . . 230 . . 67 GLY N . 51645 1 141 . 1 . 1 72 72 ASN H H 1 8.771 . . 1 . . 245 . . 68 ASN H . 51645 1 142 . 1 . 1 72 72 ASN N N 15 117.425 . . 1 . . 246 . . 68 ASN N . 51645 1 143 . 1 . 1 74 74 SER H H 1 6.485 . . 1 . . 215 . . 70 SER H . 51645 1 144 . 1 . 1 74 74 SER N N 15 118.517 . . 1 . . 216 . . 70 SER N . 51645 1 145 . 1 . 1 76 76 GLN H H 1 10.225 . . 1 . . 249 . . 72 GLN H . 51645 1 146 . 1 . 1 76 76 GLN N N 15 121.796 . . 1 . . 250 . . 72 GLN N . 51645 1 147 . 1 . 1 77 77 THR H H 1 9.591 . . 1 . . 227 . . 73 THR H . 51645 1 148 . 1 . 1 77 77 THR N N 15 115.805 . . 1 . . 228 . . 73 THR N . 51645 1 149 . 1 . 1 78 78 ASP H H 1 9.044 . . 1 . . 237 . . 74 ASP H . 51645 1 150 . 1 . 1 78 78 ASP N N 15 125.587 . . 1 . . 238 . . 74 ASP N . 51645 1 151 . 1 . 1 79 79 PHE H H 1 8.832 . . 1 . . 243 . . 75 PHE H . 51645 1 152 . 1 . 1 79 79 PHE N N 15 119.076 . . 1 . . 244 . . 75 PHE N . 51645 1 153 . 1 . 1 80 80 GLY H H 1 8.985 . . 1 . . 225 . . 76 GLY H . 51645 1 154 . 1 . 1 80 80 GLY N N 15 108.543 . . 1 . . 226 . . 76 GLY N . 51645 1 155 . 1 . 1 81 81 LYS H H 1 8.583 . . 1 . . 233 . . 77 LYS H . 51645 1 156 . 1 . 1 81 81 LYS N N 15 127.163 . . 1 . . 234 . . 77 LYS N . 51645 1 157 . 1 . 1 82 82 ILE HD11 H 1 0.871 0.003 . 1 . . 117 . . 78 ILE HD11 . 51645 1 158 . 1 . 1 82 82 ILE HD12 H 1 0.871 0.003 . 1 . . 117 . . 78 ILE HD12 . 51645 1 159 . 1 . 1 82 82 ILE HD13 H 1 0.871 0.003 . 1 . . 117 . . 78 ILE HD13 . 51645 1 160 . 1 . 1 82 82 ILE CD1 C 13 12.117 0.017 . 1 . . 118 . . 78 ILE CD1 . 51645 1 161 . 1 . 1 85 85 ILE HD11 H 1 0.943 0.003 . 1 . . 113 . . 81 ILE HD11 . 51645 1 162 . 1 . 1 85 85 ILE HD12 H 1 0.943 0.003 . 1 . . 113 . . 81 ILE HD12 . 51645 1 163 . 1 . 1 85 85 ILE HD13 H 1 0.943 0.003 . 1 . . 113 . . 81 ILE HD13 . 51645 1 164 . 1 . 1 85 85 ILE CD1 C 13 13.808 0.017 . 1 . . 114 . . 81 ILE CD1 . 51645 1 165 . 1 . 1 86 86 LEU HD11 H 1 0.828 0.003 . 1 . . 139 . . 82 LEU HD11 . 51645 1 166 . 1 . 1 86 86 LEU HD12 H 1 0.828 0.003 . 1 . . 139 . . 82 LEU HD12 . 51645 1 167 . 1 . 1 86 86 LEU HD13 H 1 0.828 0.003 . 1 . . 139 . . 82 LEU HD13 . 51645 1 168 . 1 . 1 86 86 LEU HD21 H 1 0.791 0.002 . 1 . . 159 . . 82 LEU HD21 . 51645 1 169 . 1 . 1 86 86 LEU HD22 H 1 0.791 0.002 . 1 . . 159 . . 82 LEU HD22 . 51645 1 170 . 1 . 1 86 86 LEU HD23 H 1 0.791 0.002 . 1 . . 159 . . 82 LEU HD23 . 51645 1 171 . 1 . 1 86 86 LEU CD1 C 13 25.240 0.022 . 1 . . 140 . . 82 LEU CD1 . 51645 1 172 . 1 . 1 86 86 LEU CD2 C 13 23.265 0.015 . 1 . . 160 . . 82 LEU CD2 . 51645 1 173 . 1 . 1 88 88 ILE HD11 H 1 0.607 0.002 . 1 . . 103 . . 84 ILE HD11 . 51645 1 174 . 1 . 1 88 88 ILE HD12 H 1 0.607 0.002 . 1 . . 103 . . 84 ILE HD12 . 51645 1 175 . 1 . 1 88 88 ILE HD13 H 1 0.607 0.002 . 1 . . 103 . . 84 ILE HD13 . 51645 1 176 . 1 . 1 88 88 ILE CD1 C 13 15.037 0.019 . 1 . . 104 . . 84 ILE CD1 . 51645 1 177 . 1 . 1 90 90 ILE HD11 H 1 0.764 0.003 . 1 . . 107 . . 86 ILE HD11 . 51645 1 178 . 1 . 1 90 90 ILE HD12 H 1 0.764 0.003 . 1 . . 107 . . 86 ILE HD12 . 51645 1 179 . 1 . 1 90 90 ILE HD13 H 1 0.764 0.003 . 1 . . 107 . . 86 ILE HD13 . 51645 1 180 . 1 . 1 90 90 ILE CD1 C 13 13.149 0.025 . 1 . . 108 . . 86 ILE CD1 . 51645 1 181 . 1 . 1 92 92 ILE HD11 H 1 0.568 0.002 . 1 . . 101 . . 88 ILE HD11 . 51645 1 182 . 1 . 1 92 92 ILE HD12 H 1 0.568 0.002 . 1 . . 101 . . 88 ILE HD12 . 51645 1 183 . 1 . 1 92 92 ILE HD13 H 1 0.568 0.002 . 1 . . 101 . . 88 ILE HD13 . 51645 1 184 . 1 . 1 92 92 ILE CD1 C 13 14.508 0.023 . 1 . . 102 . . 88 ILE CD1 . 51645 1 185 . 1 . 1 94 94 LEU HD11 H 1 0.716 0.003 . 1 . . 176 . . 90 LEU HD11 . 51645 1 186 . 1 . 1 94 94 LEU HD12 H 1 0.716 0.003 . 1 . . 176 . . 90 LEU HD12 . 51645 1 187 . 1 . 1 94 94 LEU HD13 H 1 0.716 0.003 . 1 . . 176 . . 90 LEU HD13 . 51645 1 188 . 1 . 1 94 94 LEU HD21 H 1 0.836 0.005 . 1 . . 169 . . 90 LEU HD21 . 51645 1 189 . 1 . 1 94 94 LEU HD22 H 1 0.836 0.005 . 1 . . 169 . . 90 LEU HD22 . 51645 1 190 . 1 . 1 94 94 LEU HD23 H 1 0.836 0.005 . 1 . . 169 . . 90 LEU HD23 . 51645 1 191 . 1 . 1 94 94 LEU CD1 C 13 23.774 0.028 . 1 . . 177 . . 90 LEU CD1 . 51645 1 192 . 1 . 1 94 94 LEU CD2 C 13 25.557 0.019 . 1 . . 170 . . 90 LEU CD2 . 51645 1 193 . 1 . 1 95 95 VAL HG11 H 1 0.762 0.004 . 1 . . 157 . . 91 VAL HG11 . 51645 1 194 . 1 . 1 95 95 VAL HG12 H 1 0.762 0.004 . 1 . . 157 . . 91 VAL HG12 . 51645 1 195 . 1 . 1 95 95 VAL HG13 H 1 0.762 0.004 . 1 . . 157 . . 91 VAL HG13 . 51645 1 196 . 1 . 1 95 95 VAL HG21 H 1 1.013 0.003 . 1 . . 141 . . 91 VAL HG21 . 51645 1 197 . 1 . 1 95 95 VAL HG22 H 1 1.013 0.003 . 1 . . 141 . . 91 VAL HG22 . 51645 1 198 . 1 . 1 95 95 VAL HG23 H 1 1.013 0.003 . 1 . . 141 . . 91 VAL HG23 . 51645 1 199 . 1 . 1 95 95 VAL CG1 C 13 21.796 0.061 . 1 . . 158 . . 91 VAL CG1 . 51645 1 200 . 1 . 1 95 95 VAL CG2 C 13 23.850 0.037 . 1 . . 142 . . 91 VAL CG2 . 51645 1 201 . 1 . 1 97 97 GLY H H 1 7.971 . . 1 . . 223 . . 93 GLY H . 51645 1 202 . 1 . 1 97 97 GLY N N 15 109.122 . . 1 . . 224 . . 93 GLY N . 51645 1 203 . 1 . 1 99 99 ILE H H 1 8.675 . . 1 . . 241 . . 95 ILE H . 51645 1 204 . 1 . 1 99 99 ILE HD11 H 1 0.322 0.003 . 1 . . 99 . . 95 ILE HD11 . 51645 1 205 . 1 . 1 99 99 ILE HD12 H 1 0.322 0.003 . 1 . . 99 . . 95 ILE HD12 . 51645 1 206 . 1 . 1 99 99 ILE HD13 H 1 0.322 0.003 . 1 . . 99 . . 95 ILE HD13 . 51645 1 207 . 1 . 1 99 99 ILE CD1 C 13 12.886 0.035 . 1 . . 100 . . 95 ILE CD1 . 51645 1 208 . 1 . 1 99 99 ILE N N 15 120.459 . . 1 . . 242 . . 95 ILE N . 51645 1 209 . 1 . 1 102 102 LEU HD11 H 1 0.717 0.001 . 1 . . 182 . . 98 LEU HD11 . 51645 1 210 . 1 . 1 102 102 LEU HD12 H 1 0.717 0.001 . 1 . . 182 . . 98 LEU HD12 . 51645 1 211 . 1 . 1 102 102 LEU HD13 H 1 0.717 0.001 . 1 . . 182 . . 98 LEU HD13 . 51645 1 212 . 1 . 1 102 102 LEU HD21 H 1 0.787 0.002 . 1 . . 183 . . 98 LEU HD21 . 51645 1 213 . 1 . 1 102 102 LEU HD22 H 1 0.787 0.002 . 1 . . 183 . . 98 LEU HD22 . 51645 1 214 . 1 . 1 102 102 LEU HD23 H 1 0.787 0.002 . 1 . . 183 . . 98 LEU HD23 . 51645 1 215 . 1 . 1 102 102 LEU CD1 C 13 24.823 0.026 . 1 . . 175 . . 98 LEU CD1 . 51645 1 216 . 1 . 1 102 102 LEU CD2 C 13 24.027 0.053 . 1 . . 184 . . 98 LEU CD2 . 51645 1 217 . 1 . 1 104 104 VAL HG11 H 1 0.778 0.006 . 1 . . 123 . . 100 VAL HG11 . 51645 1 218 . 1 . 1 104 104 VAL HG12 H 1 0.778 0.006 . 1 . . 123 . . 100 VAL HG12 . 51645 1 219 . 1 . 1 104 104 VAL HG13 H 1 0.778 0.006 . 1 . . 123 . . 100 VAL HG13 . 51645 1 220 . 1 . 1 104 104 VAL CG1 C 13 20.691 0.011 . 1 . . 124 . . 100 VAL CG1 . 51645 1 221 . 1 . 1 106 106 VAL HG11 H 1 0.827 0.002 . 1 . . 189 . . 102 VAL HG11 . 51645 1 222 . 1 . 1 106 106 VAL HG12 H 1 0.827 0.002 . 1 . . 189 . . 102 VAL HG12 . 51645 1 223 . 1 . 1 106 106 VAL HG13 H 1 0.827 0.002 . 1 . . 189 . . 102 VAL HG13 . 51645 1 224 . 1 . 1 106 106 VAL CG1 C 13 21.474 0.018 . 1 . . 190 . . 102 VAL CG1 . 51645 1 225 . 1 . 1 108 108 LEU H H 1 8.199 . . 1 . . 231 . . 104 LEU H . 51645 1 226 . 1 . 1 108 108 LEU HD11 H 1 0.876 0.003 . 1 . . 193 . . 104 LEU HD11 . 51645 1 227 . 1 . 1 108 108 LEU HD12 H 1 0.876 0.003 . 1 . . 193 . . 104 LEU HD12 . 51645 1 228 . 1 . 1 108 108 LEU HD13 H 1 0.876 0.003 . 1 . . 193 . . 104 LEU HD13 . 51645 1 229 . 1 . 1 108 108 LEU HD21 H 1 0.868 0.003 . 1 . . 191 . . 104 LEU HD21 . 51645 1 230 . 1 . 1 108 108 LEU HD22 H 1 0.868 0.003 . 1 . . 191 . . 104 LEU HD22 . 51645 1 231 . 1 . 1 108 108 LEU HD23 H 1 0.868 0.003 . 1 . . 191 . . 104 LEU HD23 . 51645 1 232 . 1 . 1 108 108 LEU CD1 C 13 24.739 0.038 . 1 . . 194 . . 104 LEU CD1 . 51645 1 233 . 1 . 1 108 108 LEU CD2 C 13 23.821 0.026 . 1 . . 192 . . 104 LEU CD2 . 51645 1 234 . 1 . 1 108 108 LEU N N 15 120.396 . . 1 . . 232 . . 104 LEU N . 51645 1 235 . 1 . 1 111 111 ILE HD11 H 1 0.774 0.002 . 1 . . 111 . . 107 ILE HD11 . 51645 1 236 . 1 . 1 111 111 ILE HD12 H 1 0.774 0.002 . 1 . . 111 . . 107 ILE HD12 . 51645 1 237 . 1 . 1 111 111 ILE HD13 H 1 0.774 0.002 . 1 . . 111 . . 107 ILE HD13 . 51645 1 238 . 1 . 1 111 111 ILE CD1 C 13 13.661 0.017 . 1 . . 112 . . 107 ILE CD1 . 51645 1 239 . 1 . 1 112 112 LEU HD11 H 1 0.843 0.003 . 1 . . 161 . . 108 LEU HD11 . 51645 1 240 . 1 . 1 112 112 LEU HD12 H 1 0.843 0.003 . 1 . . 161 . . 108 LEU HD12 . 51645 1 241 . 1 . 1 112 112 LEU HD13 H 1 0.843 0.003 . 1 . . 161 . . 108 LEU HD13 . 51645 1 242 . 1 . 1 112 112 LEU HD21 H 1 0.888 0.004 . 1 . . 137 . . 108 LEU HD21 . 51645 1 243 . 1 . 1 112 112 LEU HD22 H 1 0.888 0.004 . 1 . . 137 . . 108 LEU HD22 . 51645 1 244 . 1 . 1 112 112 LEU HD23 H 1 0.888 0.004 . 1 . . 137 . . 108 LEU HD23 . 51645 1 245 . 1 . 1 112 112 LEU CD1 C 13 22.960 0.019 . 1 . . 162 . . 108 LEU CD1 . 51645 1 246 . 1 . 1 112 112 LEU CD2 C 13 25.340 0.012 . 1 . . 138 . . 108 LEU CD2 . 51645 1 stop_ save_