data_51644 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51644 _Entry.Title ; ILV chemical shifts of NaK2K d18 ; _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'ILV chemical shifts of ion channel NaK2K in 100mM MOPS, 100mM KCl, q=0.3 DMPC:DHPC bicelles, 40C.' _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 51644 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51644 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 51644 '1H chemical shifts' 156 51644 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 . 51644 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51645 'Full-length NaK ILV chemical shifts' 51644 BMRB 51646 'NaK d18 F92A ILV shifts' 51644 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51644 _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. . . . 51644 1 2 Marco Tonelli M. . . . 51644 1 3 Katherine Henzler-Wildman K. . . . 51644 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51644 _Assembly.ID 1 _Assembly.Name 'NaK2K d18 tetramer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 42782.28 _Assembly.Enzyme_commission_number . _Assembly.Details 'NaK2K d18 tetramer in DMPC:DHPC bicelles' _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, 1' 1 $entity_1 . . yes native no no . . . 51644 1 2 'NaK2K, 2' 1 $entity_1 . . no native no no . . . 51644 1 3 'NaK2K, 3' 1 $entity_1 . . no native no no . . . 51644 1 4 'NaK2K, 4' 1 $entity_1 . . no native no no . . . 51644 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 3OUF . . X-ray 1.55 'X-ray structure of the NaK2K d18 NaK variant' . 51644 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Ion channel' 51644 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51644 _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 ; GSHMWKDKEFQVLFVLTILT LISGTIFYSTVEGLRPIDAL YFSVVTLTTVGYGDFSPQTD FGKIFTILYIFIGIGLVFGF IHKLAVNVQLPSILSNRKKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 15 GLY 16 SER 17 HIS ...... 112 LYS 113 LYS 114 GLU ; _Entity.Polymer_author_seq_details 'Residues 15-18 represents remainder after cleavage with thrombin protease' _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 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11240.2117 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'A variant of NaK channel from B. cereus with M0 helix truncated before residue W19 and containing substitutions D66Y and N68D.' _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 'Ion channel' 51644 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 15 GLY . 51644 1 2 16 SER . 51644 1 3 17 HIS . 51644 1 4 18 MET . 51644 1 5 19 TRP . 51644 1 6 20 LYS . 51644 1 7 21 ASP . 51644 1 8 22 LYS . 51644 1 9 23 GLU . 51644 1 10 24 PHE . 51644 1 11 25 GLN . 51644 1 12 26 VAL . 51644 1 13 27 LEU . 51644 1 14 28 PHE . 51644 1 15 29 VAL . 51644 1 16 30 LEU . 51644 1 17 31 THR . 51644 1 18 32 ILE . 51644 1 19 33 LEU . 51644 1 20 34 THR . 51644 1 21 35 LEU . 51644 1 22 36 ILE . 51644 1 23 37 SER . 51644 1 24 38 GLY . 51644 1 25 39 THR . 51644 1 26 40 ILE . 51644 1 27 41 PHE . 51644 1 28 42 TYR . 51644 1 29 43 SER . 51644 1 30 44 THR . 51644 1 31 45 VAL . 51644 1 32 46 GLU . 51644 1 33 47 GLY . 51644 1 34 48 LEU . 51644 1 35 49 ARG . 51644 1 36 50 PRO . 51644 1 37 51 ILE . 51644 1 38 52 ASP . 51644 1 39 53 ALA . 51644 1 40 54 LEU . 51644 1 41 55 TYR . 51644 1 42 56 PHE . 51644 1 43 57 SER . 51644 1 44 58 VAL . 51644 1 45 59 VAL . 51644 1 46 60 THR . 51644 1 47 61 LEU . 51644 1 48 62 THR . 51644 1 49 63 THR . 51644 1 50 64 VAL . 51644 1 51 65 GLY . 51644 1 52 66 TYR . 51644 1 53 67 GLY . 51644 1 54 68 ASP . 51644 1 55 69 PHE . 51644 1 56 70 SER . 51644 1 57 71 PRO . 51644 1 58 72 GLN . 51644 1 59 73 THR . 51644 1 60 74 ASP . 51644 1 61 75 PHE . 51644 1 62 76 GLY . 51644 1 63 77 LYS . 51644 1 64 78 ILE . 51644 1 65 79 PHE . 51644 1 66 80 THR . 51644 1 67 81 ILE . 51644 1 68 82 LEU . 51644 1 69 83 TYR . 51644 1 70 84 ILE . 51644 1 71 85 PHE . 51644 1 72 86 ILE . 51644 1 73 87 GLY . 51644 1 74 88 ILE . 51644 1 75 89 GLY . 51644 1 76 90 LEU . 51644 1 77 91 VAL . 51644 1 78 92 PHE . 51644 1 79 93 GLY . 51644 1 80 94 PHE . 51644 1 81 95 ILE . 51644 1 82 96 HIS . 51644 1 83 97 LYS . 51644 1 84 98 LEU . 51644 1 85 99 ALA . 51644 1 86 100 VAL . 51644 1 87 101 ASN . 51644 1 88 102 VAL . 51644 1 89 103 GLN . 51644 1 90 104 LEU . 51644 1 91 105 PRO . 51644 1 92 106 SER . 51644 1 93 107 ILE . 51644 1 94 108 LEU . 51644 1 95 109 SER . 51644 1 96 110 ASN . 51644 1 97 111 ARG . 51644 1 98 112 LYS . 51644 1 99 113 LYS . 51644 1 100 114 GLU . 51644 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 51644 1 . SER 2 2 51644 1 . HIS 3 3 51644 1 . MET 4 4 51644 1 . TRP 5 5 51644 1 . LYS 6 6 51644 1 . ASP 7 7 51644 1 . LYS 8 8 51644 1 . GLU 9 9 51644 1 . PHE 10 10 51644 1 . GLN 11 11 51644 1 . VAL 12 12 51644 1 . LEU 13 13 51644 1 . PHE 14 14 51644 1 . VAL 15 15 51644 1 . LEU 16 16 51644 1 . THR 17 17 51644 1 . ILE 18 18 51644 1 . LEU 19 19 51644 1 . THR 20 20 51644 1 . LEU 21 21 51644 1 . ILE 22 22 51644 1 . SER 23 23 51644 1 . GLY 24 24 51644 1 . THR 25 25 51644 1 . ILE 26 26 51644 1 . PHE 27 27 51644 1 . TYR 28 28 51644 1 . SER 29 29 51644 1 . THR 30 30 51644 1 . VAL 31 31 51644 1 . GLU 32 32 51644 1 . GLY 33 33 51644 1 . LEU 34 34 51644 1 . ARG 35 35 51644 1 . PRO 36 36 51644 1 . ILE 37 37 51644 1 . ASP 38 38 51644 1 . ALA 39 39 51644 1 . LEU 40 40 51644 1 . TYR 41 41 51644 1 . PHE 42 42 51644 1 . SER 43 43 51644 1 . VAL 44 44 51644 1 . VAL 45 45 51644 1 . THR 46 46 51644 1 . LEU 47 47 51644 1 . THR 48 48 51644 1 . THR 49 49 51644 1 . VAL 50 50 51644 1 . GLY 51 51 51644 1 . TYR 52 52 51644 1 . GLY 53 53 51644 1 . ASP 54 54 51644 1 . PHE 55 55 51644 1 . SER 56 56 51644 1 . PRO 57 57 51644 1 . GLN 58 58 51644 1 . THR 59 59 51644 1 . ASP 60 60 51644 1 . PHE 61 61 51644 1 . GLY 62 62 51644 1 . LYS 63 63 51644 1 . ILE 64 64 51644 1 . PHE 65 65 51644 1 . THR 66 66 51644 1 . ILE 67 67 51644 1 . LEU 68 68 51644 1 . TYR 69 69 51644 1 . ILE 70 70 51644 1 . PHE 71 71 51644 1 . ILE 72 72 51644 1 . GLY 73 73 51644 1 . ILE 74 74 51644 1 . GLY 75 75 51644 1 . LEU 76 76 51644 1 . VAL 77 77 51644 1 . PHE 78 78 51644 1 . GLY 79 79 51644 1 . PHE 80 80 51644 1 . ILE 81 81 51644 1 . HIS 82 82 51644 1 . LYS 83 83 51644 1 . LEU 84 84 51644 1 . ALA 85 85 51644 1 . VAL 86 86 51644 1 . ASN 87 87 51644 1 . VAL 88 88 51644 1 . GLN 89 89 51644 1 . LEU 90 90 51644 1 . PRO 91 91 51644 1 . SER 92 92 51644 1 . ILE 93 93 51644 1 . LEU 94 94 51644 1 . SER 95 95 51644 1 . ASN 96 96 51644 1 . ARG 97 97 51644 1 . LYS 98 98 51644 1 . LYS 99 99 51644 1 . GLU 100 100 51644 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 51644 _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 . . . . . . . . . . . . . 51644 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 51644 _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 . . . 51644 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51644 _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 'NaK2K d18 tetramer' '[U-15N; U-2H, ILV 13C, 1H]' . . 1 $entity_1 . . 0.744 . . mM . . . . 51644 1 2 MOPS 'natural abundance' . . . . . . 100 . . mM . . . . 51644 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 51644 1 4 DMPC '[U-99% 2H]' . . . . . . 39 . . mM . . . . 51644 1 5 DHPC '[U-99% 2H]' . . . . . . 105 . . mM . . . . 51644 1 6 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51644 1 7 NaN3 'natural abundance' . . . . . . 0.1 . . mg . . . . 51644 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 51644 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'conditions set 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' 100 . mM 51644 1 pH 7 . pH 51644 1 pressure 1 . atm 51644 1 temperature 313 . K 51644 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51644 _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 processing . 51644 1 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 51644 _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 51644 _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 . . . . . . . . . . . . . . . . . 51644 1 2 '3D 13C,13C NOESY HSQC' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51644 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 51644 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'NaK2K d18' _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 . . . . . 51644 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51644 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 51644 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NaK2K d18' _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' . . . 51644 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 1 $software_1 . . 51644 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 12 12 VAL HG11 H 1 0.924 0.001 . 1 . . 144 . . 26 VAL HG11 . 51644 1 2 . 1 . 1 12 12 VAL HG12 H 1 0.924 0.001 . 1 . . 144 . . 26 VAL HG12 . 51644 1 3 . 1 . 1 12 12 VAL HG13 H 1 0.924 0.001 . 1 . . 144 . . 26 VAL HG13 . 51644 1 4 . 1 . 1 12 12 VAL HG21 H 1 1.098 0.001 . 1 . . 198 . . 26 VAL HG21 . 51644 1 5 . 1 . 1 12 12 VAL HG22 H 1 1.098 0.001 . 1 . . 198 . . 26 VAL HG22 . 51644 1 6 . 1 . 1 12 12 VAL HG23 H 1 1.098 0.001 . 1 . . 198 . . 26 VAL HG23 . 51644 1 7 . 1 . 1 12 12 VAL CG1 C 13 21.546 0.015 . 1 . . 145 . . 26 VAL CG1 . 51644 1 8 . 1 . 1 12 12 VAL CG2 C 13 23.291 0.033 . 1 . . 199 . . 26 VAL CG2 . 51644 1 9 . 1 . 1 13 13 LEU HD11 H 1 0.879 0.001 . 1 . . 186 . . 27 LEU HD11 . 51644 1 10 . 1 . 1 13 13 LEU HD12 H 1 0.879 0.001 . 1 . . 186 . . 27 LEU HD12 . 51644 1 11 . 1 . 1 13 13 LEU HD13 H 1 0.879 0.001 . 1 . . 186 . . 27 LEU HD13 . 51644 1 12 . 1 . 1 13 13 LEU HD21 H 1 0.953 0.001 . 1 . . 152 . . 27 LEU HD21 . 51644 1 13 . 1 . 1 13 13 LEU HD22 H 1 0.953 0.001 . 1 . . 152 . . 27 LEU HD22 . 51644 1 14 . 1 . 1 13 13 LEU HD23 H 1 0.953 0.001 . 1 . . 152 . . 27 LEU HD23 . 51644 1 15 . 1 . 1 13 13 LEU CD1 C 13 25.202 0.024 . 1 . . 187 . . 27 LEU CD1 . 51644 1 16 . 1 . 1 13 13 LEU CD2 C 13 23.017 0.015 . 1 . . 153 . . 27 LEU CD2 . 51644 1 17 . 1 . 1 15 15 VAL HG11 H 1 0.832 0.002 . 1 . . 137 . . 29 VAL HG11 . 51644 1 18 . 1 . 1 15 15 VAL HG12 H 1 0.832 0.002 . 1 . . 137 . . 29 VAL HG12 . 51644 1 19 . 1 . 1 15 15 VAL HG13 H 1 0.832 0.002 . 1 . . 137 . . 29 VAL HG13 . 51644 1 20 . 1 . 1 15 15 VAL HG21 H 1 1.088 0.007 . 1 . . 154 . . 29 VAL HG21 . 51644 1 21 . 1 . 1 15 15 VAL HG22 H 1 1.088 0.007 . 1 . . 154 . . 29 VAL HG22 . 51644 1 22 . 1 . 1 15 15 VAL HG23 H 1 1.088 0.007 . 1 . . 154 . . 29 VAL HG23 . 51644 1 23 . 1 . 1 15 15 VAL CG1 C 13 21.296 0.021 . 1 . . 200 . . 29 VAL CG1 . 51644 1 24 . 1 . 1 15 15 VAL CG2 C 13 23.337 0.019 . 1 . . 155 . . 29 VAL CG2 . 51644 1 25 . 1 . 1 16 16 LEU HD11 H 1 0.791 0.001 . 1 . . 194 . . 30 LEU HD11 . 51644 1 26 . 1 . 1 16 16 LEU HD12 H 1 0.791 0.001 . 1 . . 194 . . 30 LEU HD12 . 51644 1 27 . 1 . 1 16 16 LEU HD13 H 1 0.791 0.001 . 1 . . 194 . . 30 LEU HD13 . 51644 1 28 . 1 . 1 16 16 LEU HD21 H 1 0.756 0.001 . 1 . . 146 . . 30 LEU HD21 . 51644 1 29 . 1 . 1 16 16 LEU HD22 H 1 0.756 0.001 . 1 . . 146 . . 30 LEU HD22 . 51644 1 30 . 1 . 1 16 16 LEU HD23 H 1 0.756 0.001 . 1 . . 146 . . 30 LEU HD23 . 51644 1 31 . 1 . 1 16 16 LEU CD1 C 13 26.052 0.013 . 1 . . 195 . . 30 LEU CD1 . 51644 1 32 . 1 . 1 16 16 LEU CD2 C 13 22.308 0.011 . 1 . . 147 . . 30 LEU CD2 . 51644 1 33 . 1 . 1 18 18 ILE HD11 H 1 0.194 0.001 . 1 . . 103 . . 32 ILE HD11 . 51644 1 34 . 1 . 1 18 18 ILE HD12 H 1 0.194 0.001 . 1 . . 103 . . 32 ILE HD12 . 51644 1 35 . 1 . 1 18 18 ILE HD13 H 1 0.194 0.001 . 1 . . 103 . . 32 ILE HD13 . 51644 1 36 . 1 . 1 18 18 ILE CD1 C 13 10.566 0.015 . 1 . . 104 . . 32 ILE CD1 . 51644 1 37 . 1 . 1 19 19 LEU HD11 H 1 0.781 0.002 . 1 . . 180 . . 33 LEU HD11 . 51644 1 38 . 1 . 1 19 19 LEU HD12 H 1 0.781 0.002 . 1 . . 180 . . 33 LEU HD12 . 51644 1 39 . 1 . 1 19 19 LEU HD13 H 1 0.781 0.002 . 1 . . 180 . . 33 LEU HD13 . 51644 1 40 . 1 . 1 19 19 LEU HD21 H 1 0.757 0.001 . 1 . . 158 . . 33 LEU HD21 . 51644 1 41 . 1 . 1 19 19 LEU HD22 H 1 0.757 0.001 . 1 . . 158 . . 33 LEU HD22 . 51644 1 42 . 1 . 1 19 19 LEU HD23 H 1 0.757 0.001 . 1 . . 158 . . 33 LEU HD23 . 51644 1 43 . 1 . 1 19 19 LEU CD1 C 13 24.982 0.009 . 1 . . 181 . . 33 LEU CD1 . 51644 1 44 . 1 . 1 19 19 LEU CD2 C 13 22.958 0.011 . 1 . . 159 . . 33 LEU CD2 . 51644 1 45 . 1 . 1 21 21 LEU HD11 H 1 0.844 0.001 . 1 . . 148 . . 35 LEU HD11 . 51644 1 46 . 1 . 1 21 21 LEU HD12 H 1 0.844 0.001 . 1 . . 148 . . 35 LEU HD12 . 51644 1 47 . 1 . 1 21 21 LEU HD13 H 1 0.844 0.001 . 1 . . 148 . . 35 LEU HD13 . 51644 1 48 . 1 . 1 21 21 LEU HD21 H 1 0.735 0.001 . 1 . . 188 . . 35 LEU HD21 . 51644 1 49 . 1 . 1 21 21 LEU HD22 H 1 0.735 0.001 . 1 . . 188 . . 35 LEU HD22 . 51644 1 50 . 1 . 1 21 21 LEU HD23 H 1 0.735 0.001 . 1 . . 188 . . 35 LEU HD23 . 51644 1 51 . 1 . 1 21 21 LEU CD1 C 13 22.418 0.014 . 1 . . 149 . . 35 LEU CD1 . 51644 1 52 . 1 . 1 21 21 LEU CD2 C 13 25.451 0.029 . 1 . . 189 . . 35 LEU CD2 . 51644 1 53 . 1 . 1 22 22 ILE HD11 H 1 0.732 0.002 . 1 . . 115 . . 36 ILE HD11 . 51644 1 54 . 1 . 1 22 22 ILE HD12 H 1 0.732 0.002 . 1 . . 115 . . 36 ILE HD12 . 51644 1 55 . 1 . 1 22 22 ILE HD13 H 1 0.732 0.002 . 1 . . 115 . . 36 ILE HD13 . 51644 1 56 . 1 . 1 22 22 ILE CD1 C 13 13.291 0.021 . 1 . . 116 . . 36 ILE CD1 . 51644 1 57 . 1 . 1 26 26 ILE HD11 H 1 0.771 0.002 . 1 . . 111 . . 40 ILE HD11 . 51644 1 58 . 1 . 1 26 26 ILE HD12 H 1 0.771 0.002 . 1 . . 111 . . 40 ILE HD12 . 51644 1 59 . 1 . 1 26 26 ILE HD13 H 1 0.771 0.002 . 1 . . 111 . . 40 ILE HD13 . 51644 1 60 . 1 . 1 26 26 ILE CD1 C 13 13.771 0.008 . 1 . . 112 . . 40 ILE CD1 . 51644 1 61 . 1 . 1 31 31 VAL HG11 H 1 0.147 . . 1 . . 125 . . 45 VAL HG11 . 51644 1 62 . 1 . 1 31 31 VAL HG12 H 1 0.147 . . 1 . . 125 . . 45 VAL HG12 . 51644 1 63 . 1 . 1 31 31 VAL HG13 H 1 0.147 . . 1 . . 125 . . 45 VAL HG13 . 51644 1 64 . 1 . 1 31 31 VAL HG21 H 1 0.648 . . 1 . . 131 . . 45 VAL HG21 . 51644 1 65 . 1 . 1 31 31 VAL HG22 H 1 0.648 . . 1 . . 131 . . 45 VAL HG22 . 51644 1 66 . 1 . 1 31 31 VAL HG23 H 1 0.648 . . 1 . . 131 . . 45 VAL HG23 . 51644 1 67 . 1 . 1 31 31 VAL CG1 C 13 22.264 . . 1 . . 126 . . 45 VAL CG1 . 51644 1 68 . 1 . 1 31 31 VAL CG2 C 13 20.895 . . 1 . . 132 . . 45 VAL CG2 . 51644 1 69 . 1 . 1 34 34 LEU HD11 H 1 0.369 . . 1 . . 168 . . 48 LEU HD11 . 51644 1 70 . 1 . 1 34 34 LEU HD12 H 1 0.369 . . 1 . . 168 . . 48 LEU HD12 . 51644 1 71 . 1 . 1 34 34 LEU HD13 H 1 0.369 . . 1 . . 168 . . 48 LEU HD13 . 51644 1 72 . 1 . 1 34 34 LEU HD21 H 1 0.549 . . 1 . . 129 . . 48 LEU HD21 . 51644 1 73 . 1 . 1 34 34 LEU HD22 H 1 0.549 . . 1 . . 129 . . 48 LEU HD22 . 51644 1 74 . 1 . 1 34 34 LEU HD23 H 1 0.549 . . 1 . . 129 . . 48 LEU HD23 . 51644 1 75 . 1 . 1 34 34 LEU CD1 C 13 24.555 . . 1 . . 169 . . 48 LEU CD1 . 51644 1 76 . 1 . 1 34 34 LEU CD2 C 13 22.664 . . 1 . . 130 . . 48 LEU CD2 . 51644 1 77 . 1 . 1 37 37 ILE HD11 H 1 0.893 0.003 . 1 . . 121 . . 51 ILE HD11 . 51644 1 78 . 1 . 1 37 37 ILE HD12 H 1 0.893 0.003 . 1 . . 121 . . 51 ILE HD12 . 51644 1 79 . 1 . 1 37 37 ILE HD13 H 1 0.893 0.003 . 1 . . 121 . . 51 ILE HD13 . 51644 1 80 . 1 . 1 37 37 ILE CD1 C 13 13.134 0.005 . 1 . . 122 . . 51 ILE CD1 . 51644 1 81 . 1 . 1 40 40 LEU HD11 H 1 0.905 0.001 . 1 . . 150 . . 54 LEU HD11 . 51644 1 82 . 1 . 1 40 40 LEU HD12 H 1 0.905 0.001 . 1 . . 150 . . 54 LEU HD12 . 51644 1 83 . 1 . 1 40 40 LEU HD13 H 1 0.905 0.001 . 1 . . 150 . . 54 LEU HD13 . 51644 1 84 . 1 . 1 40 40 LEU HD21 H 1 0.881 0.001 . 1 . . 196 . . 54 LEU HD21 . 51644 1 85 . 1 . 1 40 40 LEU HD22 H 1 0.881 0.001 . 1 . . 196 . . 54 LEU HD22 . 51644 1 86 . 1 . 1 40 40 LEU HD23 H 1 0.881 0.001 . 1 . . 196 . . 54 LEU HD23 . 51644 1 87 . 1 . 1 40 40 LEU CD1 C 13 22.636 0.023 . 1 . . 151 . . 54 LEU CD1 . 51644 1 88 . 1 . 1 40 40 LEU CD2 C 13 26.199 0.021 . 1 . . 197 . . 54 LEU CD2 . 51644 1 89 . 1 . 1 44 44 VAL HG11 H 1 0.884 0.001 . 1 . . 140 . . 58 VAL HG11 . 51644 1 90 . 1 . 1 44 44 VAL HG12 H 1 0.884 0.001 . 1 . . 140 . . 58 VAL HG12 . 51644 1 91 . 1 . 1 44 44 VAL HG13 H 1 0.884 0.001 . 1 . . 140 . . 58 VAL HG13 . 51644 1 92 . 1 . 1 44 44 VAL HG21 H 1 1.235 0.003 . 1 . . 160 . . 58 VAL HG21 . 51644 1 93 . 1 . 1 44 44 VAL HG22 H 1 1.235 0.003 . 1 . . 160 . . 58 VAL HG22 . 51644 1 94 . 1 . 1 44 44 VAL HG23 H 1 1.235 0.003 . 1 . . 160 . . 58 VAL HG23 . 51644 1 95 . 1 . 1 44 44 VAL CG1 C 13 21.203 0.03 . 1 . . 141 . . 58 VAL CG1 . 51644 1 96 . 1 . 1 44 44 VAL CG2 C 13 23.869 0.018 . 1 . . 161 . . 58 VAL CG2 . 51644 1 97 . 1 . 1 45 45 VAL HG11 H 1 0.712 0.001 . 1 . . 174 . . 59 VAL HG11 . 51644 1 98 . 1 . 1 45 45 VAL HG12 H 1 0.712 0.001 . 1 . . 174 . . 59 VAL HG12 . 51644 1 99 . 1 . 1 45 45 VAL HG13 H 1 0.712 0.001 . 1 . . 174 . . 59 VAL HG13 . 51644 1 100 . 1 . 1 45 45 VAL HG21 H 1 0.974 0.001 . 1 . . 201 . . 59 VAL HG21 . 51644 1 101 . 1 . 1 45 45 VAL HG22 H 1 0.974 0.001 . 1 . . 201 . . 59 VAL HG22 . 51644 1 102 . 1 . 1 45 45 VAL HG23 H 1 0.974 0.001 . 1 . . 201 . . 59 VAL HG23 . 51644 1 103 . 1 . 1 45 45 VAL CG1 C 13 24.242 0.023 . 1 . . 175 . . 59 VAL CG1 . 51644 1 104 . 1 . 1 45 45 VAL CG2 C 13 23.053 0.025 . 1 . . 202 . . 59 VAL CG2 . 51644 1 105 . 1 . 1 47 47 LEU HD11 H 1 0.410 0.0 . 1 . . 170 . . 61 LEU HD11 . 51644 1 106 . 1 . 1 47 47 LEU HD12 H 1 0.410 0.0 . 1 . . 170 . . 61 LEU HD12 . 51644 1 107 . 1 . 1 47 47 LEU HD13 H 1 0.410 0.0 . 1 . . 170 . . 61 LEU HD13 . 51644 1 108 . 1 . 1 47 47 LEU HD21 H 1 0.216 0.001 . 1 . . 127 . . 61 LEU HD21 . 51644 1 109 . 1 . 1 47 47 LEU HD22 H 1 0.216 0.001 . 1 . . 127 . . 61 LEU HD22 . 51644 1 110 . 1 . 1 47 47 LEU HD23 H 1 0.216 0.001 . 1 . . 127 . . 61 LEU HD23 . 51644 1 111 . 1 . 1 47 47 LEU CD1 C 13 25.922 0.01 . 1 . . 171 . . 61 LEU CD1 . 51644 1 112 . 1 . 1 47 47 LEU CD2 C 13 22.701 0.012 . 1 . . 128 . . 61 LEU CD2 . 51644 1 113 . 1 . 1 50 50 VAL HG11 H 1 0.092 0.001 . 1 . . 207 . . 64 VAL HG11 . 51644 1 114 . 1 . 1 50 50 VAL HG12 H 1 0.092 0.001 . 1 . . 207 . . 64 VAL HG12 . 51644 1 115 . 1 . 1 50 50 VAL HG13 H 1 0.092 0.001 . 1 . . 207 . . 64 VAL HG13 . 51644 1 116 . 1 . 1 50 50 VAL HG21 H 1 0.856 0.001 . 1 . . 205 . . 64 VAL HG21 . 51644 1 117 . 1 . 1 50 50 VAL HG22 H 1 0.856 0.001 . 1 . . 205 . . 64 VAL HG22 . 51644 1 118 . 1 . 1 50 50 VAL HG23 H 1 0.856 0.001 . 1 . . 205 . . 64 VAL HG23 . 51644 1 119 . 1 . 1 50 50 VAL CG1 C 13 20.991 0.011 . 1 . . 208 . . 64 VAL CG1 . 51644 1 120 . 1 . 1 50 50 VAL CG2 C 13 21.798 0.015 . 1 . . 206 . . 64 VAL CG2 . 51644 1 121 . 1 . 1 64 64 ILE HD11 H 1 0.868 0.001 . 1 . . 123 . . 78 ILE HD11 . 51644 1 122 . 1 . 1 64 64 ILE HD12 H 1 0.868 0.001 . 1 . . 123 . . 78 ILE HD12 . 51644 1 123 . 1 . 1 64 64 ILE HD13 H 1 0.868 0.001 . 1 . . 123 . . 78 ILE HD13 . 51644 1 124 . 1 . 1 64 64 ILE CD1 C 13 11.983 0.014 . 1 . . 124 . . 78 ILE CD1 . 51644 1 125 . 1 . 1 67 67 ILE HD11 H 1 0.989 0.001 . 1 . . 113 . . 81 ILE HD11 . 51644 1 126 . 1 . 1 67 67 ILE HD12 H 1 0.989 0.001 . 1 . . 113 . . 81 ILE HD12 . 51644 1 127 . 1 . 1 67 67 ILE HD13 H 1 0.989 0.001 . 1 . . 113 . . 81 ILE HD13 . 51644 1 128 . 1 . 1 67 67 ILE CD1 C 13 13.702 0.012 . 1 . . 114 . . 81 ILE CD1 . 51644 1 129 . 1 . 1 68 68 LEU HD11 H 1 0.831 0.001 . 1 . . 182 . . 82 LEU HD11 . 51644 1 130 . 1 . 1 68 68 LEU HD12 H 1 0.831 0.001 . 1 . . 182 . . 82 LEU HD12 . 51644 1 131 . 1 . 1 68 68 LEU HD13 H 1 0.831 0.001 . 1 . . 182 . . 82 LEU HD13 . 51644 1 132 . 1 . 1 68 68 LEU HD21 H 1 0.792 0.002 . 1 . . 166 . . 82 LEU HD21 . 51644 1 133 . 1 . 1 68 68 LEU HD22 H 1 0.792 0.002 . 1 . . 166 . . 82 LEU HD22 . 51644 1 134 . 1 . 1 68 68 LEU HD23 H 1 0.792 0.002 . 1 . . 166 . . 82 LEU HD23 . 51644 1 135 . 1 . 1 68 68 LEU CD1 C 13 24.992 0.009 . 1 . . 183 . . 82 LEU CD1 . 51644 1 136 . 1 . 1 68 68 LEU CD2 C 13 23.430 0.019 . 1 . . 167 . . 82 LEU CD2 . 51644 1 137 . 1 . 1 70 70 ILE HD11 H 1 0.695 0.001 . 1 . . 109 . . 84 ILE HD11 . 51644 1 138 . 1 . 1 70 70 ILE HD12 H 1 0.695 0.001 . 1 . . 109 . . 84 ILE HD12 . 51644 1 139 . 1 . 1 70 70 ILE HD13 H 1 0.695 0.001 . 1 . . 109 . . 84 ILE HD13 . 51644 1 140 . 1 . 1 70 70 ILE CD1 C 13 14.452 0.013 . 1 . . 110 . . 84 ILE CD1 . 51644 1 141 . 1 . 1 72 72 ILE HD11 H 1 0.757 0.001 . 1 . . 119 . . 86 ILE HD11 . 51644 1 142 . 1 . 1 72 72 ILE HD12 H 1 0.757 0.001 . 1 . . 119 . . 86 ILE HD12 . 51644 1 143 . 1 . 1 72 72 ILE HD13 H 1 0.757 0.001 . 1 . . 119 . . 86 ILE HD13 . 51644 1 144 . 1 . 1 72 72 ILE CD1 C 13 12.916 0.011 . 1 . . 120 . . 86 ILE CD1 . 51644 1 145 . 1 . 1 74 74 ILE HD11 H 1 0.499 0.0 . 1 . . 107 . . 88 ILE HD11 . 51644 1 146 . 1 . 1 74 74 ILE HD12 H 1 0.499 0.0 . 1 . . 107 . . 88 ILE HD12 . 51644 1 147 . 1 . 1 74 74 ILE HD13 H 1 0.499 0.0 . 1 . . 107 . . 88 ILE HD13 . 51644 1 148 . 1 . 1 74 74 ILE CD1 C 13 14.945 0.012 . 1 . . 108 . . 88 ILE CD1 . 51644 1 149 . 1 . 1 76 76 LEU HD11 H 1 0.740 0.001 . 2 . . 172 . . 90 LEU HD11 . 51644 1 150 . 1 . 1 76 76 LEU HD12 H 1 0.740 0.001 . 2 . . 172 . . 90 LEU HD12 . 51644 1 151 . 1 . 1 76 76 LEU HD13 H 1 0.740 0.001 . 2 . . 172 . . 90 LEU HD13 . 51644 1 152 . 1 . 1 76 76 LEU HD21 H 1 0.807 0.002 . 2 . . 192 . . 90 LEU HD21 . 51644 1 153 . 1 . 1 76 76 LEU HD22 H 1 0.807 0.002 . 2 . . 192 . . 90 LEU HD22 . 51644 1 154 . 1 . 1 76 76 LEU HD23 H 1 0.807 0.002 . 2 . . 192 . . 90 LEU HD23 . 51644 1 155 . 1 . 1 76 76 LEU CD1 C 13 23.969 0.019 . 2 . . 173 . . 90 LEU CD1 . 51644 1 156 . 1 . 1 76 76 LEU CD2 C 13 25.895 0.035 . 2 . . 193 . . 90 LEU CD2 . 51644 1 157 . 1 . 1 77 77 VAL HG11 H 1 0.673 0.001 . 1 . . 135 . . 91 VAL HG11 . 51644 1 158 . 1 . 1 77 77 VAL HG12 H 1 0.673 0.001 . 1 . . 135 . . 91 VAL HG12 . 51644 1 159 . 1 . 1 77 77 VAL HG13 H 1 0.673 0.001 . 1 . . 135 . . 91 VAL HG13 . 51644 1 160 . 1 . 1 77 77 VAL HG21 H 1 0.976 0.001 . 1 . . 162 . . 91 VAL HG21 . 51644 1 161 . 1 . 1 77 77 VAL HG22 H 1 0.976 0.001 . 1 . . 162 . . 91 VAL HG22 . 51644 1 162 . 1 . 1 77 77 VAL HG23 H 1 0.976 0.001 . 1 . . 162 . . 91 VAL HG23 . 51644 1 163 . 1 . 1 77 77 VAL CG1 C 13 21.643 0.014 . 1 . . 136 . . 91 VAL CG1 . 51644 1 164 . 1 . 1 77 77 VAL CG2 C 13 24.025 0.013 . 1 . . 163 . . 91 VAL CG2 . 51644 1 165 . 1 . 1 81 81 ILE HD11 H 1 0.319 0.001 . 1 . . 105 . . 95 ILE HD11 . 51644 1 166 . 1 . 1 81 81 ILE HD12 H 1 0.319 0.001 . 1 . . 105 . . 95 ILE HD12 . 51644 1 167 . 1 . 1 81 81 ILE HD13 H 1 0.319 0.001 . 1 . . 105 . . 95 ILE HD13 . 51644 1 168 . 1 . 1 81 81 ILE CD1 C 13 12.948 0.012 . 1 . . 106 . . 95 ILE CD1 . 51644 1 169 . 1 . 1 84 84 LEU HD11 H 1 0.705 0.001 . 1 . . 178 . . 98 LEU HD11 . 51644 1 170 . 1 . 1 84 84 LEU HD12 H 1 0.705 0.001 . 1 . . 178 . . 98 LEU HD12 . 51644 1 171 . 1 . 1 84 84 LEU HD13 H 1 0.705 0.001 . 1 . . 178 . . 98 LEU HD13 . 51644 1 172 . 1 . 1 84 84 LEU HD21 H 1 0.690 0.008 . 1 . . 176 . . 98 LEU HD21 . 51644 1 173 . 1 . 1 84 84 LEU HD22 H 1 0.690 0.008 . 1 . . 176 . . 98 LEU HD22 . 51644 1 174 . 1 . 1 84 84 LEU HD23 H 1 0.690 0.008 . 1 . . 176 . . 98 LEU HD23 . 51644 1 175 . 1 . 1 84 84 LEU CD1 C 13 24.532 0.056 . 1 . . 179 . . 98 LEU CD1 . 51644 1 176 . 1 . 1 84 84 LEU CD2 C 13 24.525 0.06 . 1 . . 177 . . 98 LEU CD2 . 51644 1 177 . 1 . 1 86 86 VAL HG11 H 1 0.828 0.001 . 2 . . 138 . . 100 VAL HG11 . 51644 1 178 . 1 . 1 86 86 VAL HG12 H 1 0.828 0.001 . 2 . . 138 . . 100 VAL HG12 . 51644 1 179 . 1 . 1 86 86 VAL HG13 H 1 0.828 0.001 . 2 . . 138 . . 100 VAL HG13 . 51644 1 180 . 1 . 1 86 86 VAL HG21 H 1 0.764 . . 2 . . 133 . . 100 VAL HG21 . 51644 1 181 . 1 . 1 86 86 VAL HG22 H 1 0.764 . . 2 . . 133 . . 100 VAL HG22 . 51644 1 182 . 1 . 1 86 86 VAL HG23 H 1 0.764 . . 2 . . 133 . . 100 VAL HG23 . 51644 1 183 . 1 . 1 86 86 VAL CG1 C 13 21.212 0.016 . 2 . . 139 . . 100 VAL CG1 . 51644 1 184 . 1 . 1 86 86 VAL CG2 C 13 20.954 . . 2 . . 134 . . 100 VAL CG2 . 51644 1 185 . 1 . 1 88 88 VAL HG11 H 1 0.879 0.001 . 2 . . 142 . . 102 VAL HG11 . 51644 1 186 . 1 . 1 88 88 VAL HG12 H 1 0.879 0.001 . 2 . . 142 . . 102 VAL HG12 . 51644 1 187 . 1 . 1 88 88 VAL HG13 H 1 0.879 0.001 . 2 . . 142 . . 102 VAL HG13 . 51644 1 188 . 1 . 1 88 88 VAL CG1 C 13 21.257 0.021 . 2 . . 143 . . 102 VAL CG1 . 51644 1 189 . 1 . 1 90 90 LEU HD11 H 1 0.874 0.002 . 2 . . 184 . . 104 LEU HD11 . 51644 1 190 . 1 . 1 90 90 LEU HD12 H 1 0.874 0.002 . 2 . . 184 . . 104 LEU HD12 . 51644 1 191 . 1 . 1 90 90 LEU HD13 H 1 0.874 0.002 . 2 . . 184 . . 104 LEU HD13 . 51644 1 192 . 1 . 1 90 90 LEU HD21 H 1 0.815 0.002 . 2 . . 164 . . 104 LEU HD21 . 51644 1 193 . 1 . 1 90 90 LEU HD22 H 1 0.815 0.002 . 2 . . 164 . . 104 LEU HD22 . 51644 1 194 . 1 . 1 90 90 LEU HD23 H 1 0.815 0.002 . 2 . . 164 . . 104 LEU HD23 . 51644 1 195 . 1 . 1 90 90 LEU CD1 C 13 25.175 0.031 . 2 . . 185 . . 104 LEU CD1 . 51644 1 196 . 1 . 1 90 90 LEU CD2 C 13 23.511 0.017 . 2 . . 165 . . 104 LEU CD2 . 51644 1 197 . 1 . 1 93 93 ILE HD11 H 1 0.821 0.001 . 1 . . 117 . . 107 ILE HD11 . 51644 1 198 . 1 . 1 93 93 ILE HD12 H 1 0.821 0.001 . 1 . . 117 . . 107 ILE HD12 . 51644 1 199 . 1 . 1 93 93 ILE HD13 H 1 0.821 0.001 . 1 . . 117 . . 107 ILE HD13 . 51644 1 200 . 1 . 1 93 93 ILE CD1 C 13 13.468 0.02 . 1 . . 118 . . 107 ILE CD1 . 51644 1 201 . 1 . 1 94 94 LEU HD11 H 1 0.839 0.001 . 2 . . 156 . . 108 LEU HD11 . 51644 1 202 . 1 . 1 94 94 LEU HD12 H 1 0.839 0.001 . 2 . . 156 . . 108 LEU HD12 . 51644 1 203 . 1 . 1 94 94 LEU HD13 H 1 0.839 0.001 . 2 . . 156 . . 108 LEU HD13 . 51644 1 204 . 1 . 1 94 94 LEU HD21 H 1 0.876 0.001 . 2 . . 190 . . 108 LEU HD21 . 51644 1 205 . 1 . 1 94 94 LEU HD22 H 1 0.876 0.001 . 2 . . 190 . . 108 LEU HD22 . 51644 1 206 . 1 . 1 94 94 LEU HD23 H 1 0.876 0.001 . 2 . . 190 . . 108 LEU HD23 . 51644 1 207 . 1 . 1 94 94 LEU CD1 C 13 23.072 0.02 . 2 . . 157 . . 108 LEU CD1 . 51644 1 208 . 1 . 1 94 94 LEU CD2 C 13 25.429 0.026 . 2 . . 191 . . 108 LEU CD2 . 51644 1 stop_ save_