data_27220 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27220 _Entry.Title ; ssNMR assignment of membrane embedded NaK channel (ion-favored conformer) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-15 _Entry.Accession_date 2017-08-15 _Entry.Last_release_date 2017-08-15 _Entry.Original_release_date 2017-08-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Chaowei Shi . . . . 27220 2 Yao He . . . . 27220 3 Kitty Hendriks . . . . 27220 4 'Bert L.' 'de Groot' . . . . 27220 5 Changlin Tian . . . . 27220 6 Adam Lange . . . . 27220 7 Han Sun . . . . 27220 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Leibniz-Institut f r Molekulare Pharmakologie (FMP)' . 27220 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27220 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 231 27220 '15N chemical shifts' 55 27220 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 2 . . 2018-03-28 2017-08-15 update BMRB 'update entry citation' 27220 1 . . 2018-02-19 2017-08-15 original author 'original release' 27220 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27219 'membrane embedded NaK channel (ion-free conformer)' 27220 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27220 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-018-03179-y _Citation.PubMed_ID 29459730 _Citation.Full_citation . _Citation.Title ; A single NaK channel conformation is not enough for non-selective ion conduction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 717 _Citation.Page_last 717 _Citation.Year 2018 _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 Chaowei Shi C. . . . 27220 1 2 Yao He Y. . . . 27220 1 3 Kitty Hendriks K. . . . 27220 1 4 Bert 'de Groot' B. L. . . 27220 1 5 Xiaoying Cai X. . . . 27220 1 6 Changlin Tian C. . . . 27220 1 7 Adam Lange A. . . . 27220 1 8 Han Sun H. . . . 27220 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27220 _Assembly.ID 1 _Assembly.Name 'NaK channel' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 'NaK channel' 1 $NaK_Channel A . yes native no no . . . 27220 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NaK_Channel _Entity.Sf_category entity _Entity.Sf_framecode NaK_Channel _Entity.Entry_ID 27220 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NaK_Channel _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 ; MGHHHHHHMAWKDKEFQVLF VLTILTLISGTIFYSTVEGL RPIDALYFSVVTLTTVGDGN FSPQTDFGKIFTILYIFIGI GLVFGFIHKLAVNVQLPSIL SNRKKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 UniProt Q81HW2 . . . . . . . . . . . . . . . . 27220 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 9 MET . 27220 1 2 10 GLY . 27220 1 3 11 HIS . 27220 1 4 12 HIS . 27220 1 5 13 HIS . 27220 1 6 14 HIS . 27220 1 7 15 HIS . 27220 1 8 16 HIS . 27220 1 9 17 MET . 27220 1 10 18 ALA . 27220 1 11 19 TRP . 27220 1 12 20 LYS . 27220 1 13 21 ASP . 27220 1 14 22 LYS . 27220 1 15 23 GLU . 27220 1 16 24 PHE . 27220 1 17 25 GLN . 27220 1 18 26 VAL . 27220 1 19 27 LEU . 27220 1 20 28 PHE . 27220 1 21 29 VAL . 27220 1 22 30 LEU . 27220 1 23 31 THR . 27220 1 24 32 ILE . 27220 1 25 33 LEU . 27220 1 26 34 THR . 27220 1 27 35 LEU . 27220 1 28 36 ILE . 27220 1 29 37 SER . 27220 1 30 38 GLY . 27220 1 31 39 THR . 27220 1 32 40 ILE . 27220 1 33 41 PHE . 27220 1 34 42 TYR . 27220 1 35 43 SER . 27220 1 36 44 THR . 27220 1 37 45 VAL . 27220 1 38 46 GLU . 27220 1 39 47 GLY . 27220 1 40 48 LEU . 27220 1 41 49 ARG . 27220 1 42 50 PRO . 27220 1 43 51 ILE . 27220 1 44 52 ASP . 27220 1 45 53 ALA . 27220 1 46 54 LEU . 27220 1 47 55 TYR . 27220 1 48 56 PHE . 27220 1 49 57 SER . 27220 1 50 58 VAL . 27220 1 51 59 VAL . 27220 1 52 60 THR . 27220 1 53 61 LEU . 27220 1 54 62 THR . 27220 1 55 63 THR . 27220 1 56 64 VAL . 27220 1 57 65 GLY . 27220 1 58 66 ASP . 27220 1 59 67 GLY . 27220 1 60 68 ASN . 27220 1 61 69 PHE . 27220 1 62 70 SER . 27220 1 63 71 PRO . 27220 1 64 72 GLN . 27220 1 65 73 THR . 27220 1 66 74 ASP . 27220 1 67 75 PHE . 27220 1 68 76 GLY . 27220 1 69 77 LYS . 27220 1 70 78 ILE . 27220 1 71 79 PHE . 27220 1 72 80 THR . 27220 1 73 81 ILE . 27220 1 74 82 LEU . 27220 1 75 83 TYR . 27220 1 76 84 ILE . 27220 1 77 85 PHE . 27220 1 78 86 ILE . 27220 1 79 87 GLY . 27220 1 80 88 ILE . 27220 1 81 89 GLY . 27220 1 82 90 LEU . 27220 1 83 91 VAL . 27220 1 84 92 PHE . 27220 1 85 93 GLY . 27220 1 86 94 PHE . 27220 1 87 95 ILE . 27220 1 88 96 HIS . 27220 1 89 97 LYS . 27220 1 90 98 LEU . 27220 1 91 99 ALA . 27220 1 92 100 VAL . 27220 1 93 101 ASN . 27220 1 94 102 VAL . 27220 1 95 103 GLN . 27220 1 96 104 LEU . 27220 1 97 105 PRO . 27220 1 98 106 SER . 27220 1 99 107 ILE . 27220 1 100 108 LEU . 27220 1 101 109 SER . 27220 1 102 110 ASN . 27220 1 103 111 ARG . 27220 1 104 112 LYS . 27220 1 105 113 LYS . 27220 1 106 114 GLU . 27220 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 27220 1 . GLY 2 2 27220 1 . HIS 3 3 27220 1 . HIS 4 4 27220 1 . HIS 5 5 27220 1 . HIS 6 6 27220 1 . HIS 7 7 27220 1 . HIS 8 8 27220 1 . MET 9 9 27220 1 . ALA 10 10 27220 1 . TRP 11 11 27220 1 . LYS 12 12 27220 1 . ASP 13 13 27220 1 . LYS 14 14 27220 1 . GLU 15 15 27220 1 . PHE 16 16 27220 1 . GLN 17 17 27220 1 . VAL 18 18 27220 1 . LEU 19 19 27220 1 . PHE 20 20 27220 1 . VAL 21 21 27220 1 . LEU 22 22 27220 1 . THR 23 23 27220 1 . ILE 24 24 27220 1 . LEU 25 25 27220 1 . THR 26 26 27220 1 . LEU 27 27 27220 1 . ILE 28 28 27220 1 . SER 29 29 27220 1 . GLY 30 30 27220 1 . THR 31 31 27220 1 . ILE 32 32 27220 1 . PHE 33 33 27220 1 . TYR 34 34 27220 1 . SER 35 35 27220 1 . THR 36 36 27220 1 . VAL 37 37 27220 1 . GLU 38 38 27220 1 . GLY 39 39 27220 1 . LEU 40 40 27220 1 . ARG 41 41 27220 1 . PRO 42 42 27220 1 . ILE 43 43 27220 1 . ASP 44 44 27220 1 . ALA 45 45 27220 1 . LEU 46 46 27220 1 . TYR 47 47 27220 1 . PHE 48 48 27220 1 . SER 49 49 27220 1 . VAL 50 50 27220 1 . VAL 51 51 27220 1 . THR 52 52 27220 1 . LEU 53 53 27220 1 . THR 54 54 27220 1 . THR 55 55 27220 1 . VAL 56 56 27220 1 . GLY 57 57 27220 1 . ASP 58 58 27220 1 . GLY 59 59 27220 1 . ASN 60 60 27220 1 . PHE 61 61 27220 1 . SER 62 62 27220 1 . PRO 63 63 27220 1 . GLN 64 64 27220 1 . THR 65 65 27220 1 . ASP 66 66 27220 1 . PHE 67 67 27220 1 . GLY 68 68 27220 1 . LYS 69 69 27220 1 . ILE 70 70 27220 1 . PHE 71 71 27220 1 . THR 72 72 27220 1 . ILE 73 73 27220 1 . LEU 74 74 27220 1 . TYR 75 75 27220 1 . ILE 76 76 27220 1 . PHE 77 77 27220 1 . ILE 78 78 27220 1 . GLY 79 79 27220 1 . ILE 80 80 27220 1 . GLY 81 81 27220 1 . LEU 82 82 27220 1 . VAL 83 83 27220 1 . PHE 84 84 27220 1 . GLY 85 85 27220 1 . PHE 86 86 27220 1 . ILE 87 87 27220 1 . HIS 88 88 27220 1 . LYS 89 89 27220 1 . LEU 90 90 27220 1 . ALA 91 91 27220 1 . VAL 92 92 27220 1 . ASN 93 93 27220 1 . VAL 94 94 27220 1 . GLN 95 95 27220 1 . LEU 96 96 27220 1 . PRO 97 97 27220 1 . SER 98 98 27220 1 . ILE 99 99 27220 1 . LEU 100 100 27220 1 . SER 101 101 27220 1 . ASN 102 102 27220 1 . ARG 103 103 27220 1 . LYS 104 104 27220 1 . LYS 105 105 27220 1 . GLU 106 106 27220 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 27220 _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 $NaK_Channel . 1396 organism . 'Bacillus cereus' 'Bacillus cereus' . . Bacteria . Bacillus cereus . . . . . . . . . . . . . 27220 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 27220 _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 $NaK_Channel . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28 . . . 27220 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27220 _Sample.ID 1 _Sample.Type membrane _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 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 'NaK Channel' '[U-99% 13C; U-99% 15N]' . . 1 $NaK_Channel . . 10 . . mg . . . . 27220 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 27220 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27220 1 4 Asolectin 'natural abundance' . . . . . . 5 . . mg . . . . 27220 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 27220 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 27220 1 pH 8 . pH 27220 1 pressure 1 . atm 27220 1 temperature 273 . K 27220 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27220 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27220 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27220 1 processing 27220 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27220 _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 . . 27220 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27220 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27220 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27220 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27220 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 27220 _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 '2D PDSD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27220 1 2 '2D NCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27220 1 3 '2D NCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27220 1 4 '3D CANCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27220 1 5 '3D NCOCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27220 1 6 '3D NCOCACB' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27220 1 7 '2D CANCOCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27220 1 8 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27220 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 27220 _Chem_shift_reference.ID 1 _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 external indirect 0.251449530 . . . . . 27220 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 27220 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 27220 _Assigned_chem_shift_list.ID 1 _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 '2D PDSD' . . . 27220 1 2 '2D NCA' . . . 27220 1 3 '2D NCO' . . . 27220 1 4 '3D CANCO' . . . 27220 1 5 '3D NCOCA' . . . 27220 1 6 '3D NCOCACB' . . . 27220 1 7 '2D CANCOCA' . . . 27220 1 8 '3D NCACX' . . . 27220 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 21 21 VAL C C 13 178.3 0.15 . 1 . . . . . 29 VAL C . 27220 1 2 . 1 1 21 21 VAL CA C 13 67.37 0.10 . 1 . . . . . 29 VAL CA . 27220 1 3 . 1 1 21 21 VAL CB C 13 31.49 0.08 . 1 . . . . . 29 VAL CB . 27220 1 4 . 1 1 21 21 VAL CG1 C 13 23.82 0.06 . 2 . . . . . 29 VAL CG1 . 27220 1 5 . 1 1 21 21 VAL CG2 C 13 21.72 0.03 . 2 . . . . . 29 VAL CG2 . 27220 1 6 . 1 1 21 21 VAL N N 15 118.4 0.18 . 1 . . . . . 29 VAL N . 27220 1 7 . 1 1 22 22 LEU C C 13 180.1 0.10 . 1 . . . . . 30 LEU C . 27220 1 8 . 1 1 22 22 LEU CA C 13 58.17 0.11 . 1 . . . . . 30 LEU CA . 27220 1 9 . 1 1 22 22 LEU CB C 13 41.67 0.15 . 1 . . . . . 30 LEU CB . 27220 1 10 . 1 1 22 22 LEU CG C 13 26.63 0.05 . 1 . . . . . 30 LEU CG . 27220 1 11 . 1 1 22 22 LEU N N 15 118.4 0.14 . 1 . . . . . 30 LEU N . 27220 1 12 . 1 1 23 23 THR C C 13 176.2 0.09 . 1 . . . . . 31 THR C . 27220 1 13 . 1 1 23 23 THR CA C 13 68.49 0.18 . 1 . . . . . 31 THR CA . 27220 1 14 . 1 1 23 23 THR CB C 13 67.94 0.13 . 1 . . . . . 31 THR CB . 27220 1 15 . 1 1 23 23 THR CG2 C 13 22.72 0.09 . 1 . . . . . 31 THR CG2 . 27220 1 16 . 1 1 23 23 THR N N 15 120.8 0.13 . 1 . . . . . 31 THR N . 27220 1 17 . 1 1 24 24 ILE C C 13 178.4 0.10 . 1 . . . . . 32 ILE C . 27220 1 18 . 1 1 24 24 ILE CA C 13 64.77 0.09 . 1 . . . . . 32 ILE CA . 27220 1 19 . 1 1 24 24 ILE CB C 13 36.49 0.08 . 1 . . . . . 32 ILE CB . 27220 1 20 . 1 1 24 24 ILE CG1 C 13 28.40 0.06 . 1 . . . . . 32 ILE CG1 . 27220 1 21 . 1 1 24 24 ILE CG2 C 13 17.88 0.06 . 1 . . . . . 32 ILE CG2 . 27220 1 22 . 1 1 24 24 ILE CD1 C 13 11.63 0.04 . 1 . . . . . 32 ILE CD1 . 27220 1 23 . 1 1 24 24 ILE N N 15 121.4 0.09 . 1 . . . . . 32 ILE N . 27220 1 24 . 1 1 25 25 LEU C C 13 180.2 0.11 . 1 . . . . . 33 LEU C . 27220 1 25 . 1 1 25 25 LEU CA C 13 58.23 0.07 . 1 . . . . . 33 LEU CA . 27220 1 26 . 1 1 25 25 LEU CB C 13 41.68 0.10 . 1 . . . . . 33 LEU CB . 27220 1 27 . 1 1 25 25 LEU CG C 13 26.69 0.06 . 1 . . . . . 33 LEU CG . 27220 1 28 . 1 1 25 25 LEU N N 15 119.1 0.14 . 1 . . . . . 33 LEU N . 27220 1 29 . 1 1 26 26 THR C C 13 178.4 0.09 . 1 . . . . . 34 THR C . 27220 1 30 . 1 1 26 26 THR CA C 13 68.53 0.11 . 1 . . . . . 34 THR CA . 27220 1 31 . 1 1 26 26 THR N N 15 121.1 0.14 . 1 . . . . . 34 THR N . 27220 1 32 . 1 1 27 27 LEU C C 13 180.5 0.11 . 1 . . . . . 35 LEU C . 27220 1 33 . 1 1 27 27 LEU CA C 13 58.50 0.10 . 1 . . . . . 35 LEU CA . 27220 1 34 . 1 1 27 27 LEU CB C 13 42.62 0.09 . 1 . . . . . 35 LEU CB . 27220 1 35 . 1 1 27 27 LEU CG C 13 26.54 0.07 . 1 . . . . . 35 LEU CG . 27220 1 36 . 1 1 27 27 LEU CD1 C 13 24.15 0.03 . 1 . . . . . 35 LEU CD1 . 27220 1 37 . 1 1 27 27 LEU N N 15 124.9 0.20 . 1 . . . . . 35 LEU N . 27220 1 38 . 1 1 28 28 ILE C C 13 177.3 0.07 . 1 . . . . . 36 ILE C . 27220 1 39 . 1 1 28 28 ILE CA C 13 66.29 0.10 . 1 . . . . . 36 ILE CA . 27220 1 40 . 1 1 28 28 ILE CB C 13 38.26 0.10 . 1 . . . . . 36 ILE CB . 27220 1 41 . 1 1 28 28 ILE CG1 C 13 29.55 0.10 . 1 . . . . . 36 ILE CG1 . 27220 1 42 . 1 1 28 28 ILE CG2 C 13 17.52 0.03 . 1 . . . . . 36 ILE CG2 . 27220 1 43 . 1 1 28 28 ILE CD1 C 13 14.53 0.10 . 1 . . . . . 36 ILE CD1 . 27220 1 44 . 1 1 28 28 ILE N N 15 121.9 0.24 . 1 . . . . . 36 ILE N . 27220 1 45 . 1 1 29 29 SER C C 13 176.4 0.08 . 1 . . . . . 37 SER C . 27220 1 46 . 1 1 29 29 SER CA C 13 63.92 0.10 . 1 . . . . . 37 SER CA . 27220 1 47 . 1 1 29 29 SER CB C 13 62.98 0.15 . 1 . . . . . 37 SER CB . 27220 1 48 . 1 1 29 29 SER N N 15 116.6 0.17 . 1 . . . . . 37 SER N . 27220 1 49 . 1 1 30 30 GLY C C 13 174.9 0.12 . 1 . . . . . 38 GLY C . 27220 1 50 . 1 1 30 30 GLY CA C 13 47.16 0.09 . 1 . . . . . 38 GLY CA . 27220 1 51 . 1 1 30 30 GLY N N 15 108.0 0.16 . 1 . . . . . 38 GLY N . 27220 1 52 . 1 1 31 31 THR C C 13 177.6 0.10 . 1 . . . . . 39 THR C . 27220 1 53 . 1 1 31 31 THR CA C 13 67.92 0.10 . 1 . . . . . 39 THR CA . 27220 1 54 . 1 1 31 31 THR CB C 13 68.04 0.08 . 1 . . . . . 39 THR CB . 27220 1 55 . 1 1 31 31 THR CG2 C 13 21.03 0.02 . 1 . . . . . 39 THR CG2 . 27220 1 56 . 1 1 31 31 THR N N 15 118.7 0.17 . 1 . . . . . 39 THR N . 27220 1 57 . 1 1 32 32 ILE C C 13 178.3 0.19 . 1 . . . . . 40 ILE C . 27220 1 58 . 1 1 32 32 ILE CA C 13 65.37 0.08 . 1 . . . . . 40 ILE CA . 27220 1 59 . 1 1 32 32 ILE CB C 13 38.39 0.12 . 1 . . . . . 40 ILE CB . 27220 1 60 . 1 1 32 32 ILE CG1 C 13 29.52 0.10 . 1 . . . . . 40 ILE CG1 . 27220 1 61 . 1 1 32 32 ILE CG2 C 13 17.65 0.07 . 1 . . . . . 40 ILE CG2 . 27220 1 62 . 1 1 32 32 ILE CD1 C 13 14.67 0.07 . 1 . . . . . 40 ILE CD1 . 27220 1 63 . 1 1 32 32 ILE N N 15 120.5 0.15 . 1 . . . . . 40 ILE N . 27220 1 64 . 1 1 33 33 PHE C C 13 177.3 0.03 . 1 . . . . . 41 PHE C . 27220 1 65 . 1 1 33 33 PHE CA C 13 63.23 0.08 . 1 . . . . . 41 PHE CA . 27220 1 66 . 1 1 33 33 PHE CB C 13 38.56 0.11 . 1 . . . . . 41 PHE CB . 27220 1 67 . 1 1 33 33 PHE N N 15 122.6 0.34 . 1 . . . . . 41 PHE N . 27220 1 68 . 1 1 34 34 TYR C C 13 178.3 0.05 . 1 . . . . . 42 TYR C . 27220 1 69 . 1 1 34 34 TYR CA C 13 62.93 0.09 . 1 . . . . . 42 TYR CA . 27220 1 70 . 1 1 34 34 TYR CB C 13 37.56 0.15 . 1 . . . . . 42 TYR CB . 27220 1 71 . 1 1 34 34 TYR N N 15 116.3 0.11 . 1 . . . . . 42 TYR N . 27220 1 72 . 1 1 35 35 SER C C 13 175.4 0.11 . 1 . . . . . 43 SER C . 27220 1 73 . 1 1 35 35 SER CA C 13 60.65 0.09 . 1 . . . . . 43 SER CA . 27220 1 74 . 1 1 35 35 SER CB C 13 64.19 0.02 . 1 . . . . . 43 SER CB . 27220 1 75 . 1 1 35 35 SER N N 15 113.6 0.10 . 1 . . . . . 43 SER N . 27220 1 76 . 1 1 37 37 VAL C C 13 177.2 0.07 . 1 . . . . . 45 VAL C . 27220 1 77 . 1 1 37 37 VAL CA C 13 65.26 0.09 . 1 . . . . . 45 VAL CA . 27220 1 78 . 1 1 37 37 VAL CB C 13 31.68 0.04 . 1 . . . . . 45 VAL CB . 27220 1 79 . 1 1 37 37 VAL CG1 C 13 22.69 0.05 . 2 . . . . . 45 VAL CG1 . 27220 1 80 . 1 1 37 37 VAL CG2 C 13 21.24 0.09 . 2 . . . . . 45 VAL CG2 . 27220 1 81 . 1 1 37 37 VAL N N 15 121.8 0.04 . 1 . . . . . 45 VAL N . 27220 1 82 . 1 1 38 38 GLU C C 13 177.0 0.08 . 1 . . . . . 46 GLU C . 27220 1 83 . 1 1 38 38 GLU CA C 13 55.62 0.08 . 1 . . . . . 46 GLU CA . 27220 1 84 . 1 1 38 38 GLU CB C 13 29.73 0.07 . 1 . . . . . 46 GLU CB . 27220 1 85 . 1 1 38 38 GLU CG C 13 36.68 0.07 . 1 . . . . . 46 GLU CG . 27220 1 86 . 1 1 38 38 GLU CD C 13 181.1 0.05 . 1 . . . . . 46 GLU CD . 27220 1 87 . 1 1 38 38 GLU N N 15 111.6 0.11 . 1 . . . . . 46 GLU N . 27220 1 88 . 1 1 39 39 GLY C C 13 174.2 0.05 . 1 . . . . . 47 GLY C . 27220 1 89 . 1 1 39 39 GLY CA C 13 46.70 0.06 . 1 . . . . . 47 GLY CA . 27220 1 90 . 1 1 39 39 GLY N N 15 105.7 0.18 . 1 . . . . . 47 GLY N . 27220 1 91 . 1 1 40 40 LEU C C 13 177.9 0.10 . 1 . . . . . 48 LEU C . 27220 1 92 . 1 1 40 40 LEU CA C 13 54.17 0.13 . 1 . . . . . 48 LEU CA . 27220 1 93 . 1 1 40 40 LEU CB C 13 42.82 0.09 . 1 . . . . . 48 LEU CB . 27220 1 94 . 1 1 40 40 LEU CG C 13 26.41 0.03 . 1 . . . . . 48 LEU CG . 27220 1 95 . 1 1 40 40 LEU CD1 C 13 24.64 0.04 . 2 . . . . . 48 LEU CD1 . 27220 1 96 . 1 1 40 40 LEU CD2 C 13 21.57 0.06 . 2 . . . . . 48 LEU CD2 . 27220 1 97 . 1 1 40 40 LEU N N 15 119.0 0.13 . 1 . . . . . 48 LEU N . 27220 1 98 . 1 1 41 41 ARG C C 13 176.5 0.08 . 1 . . . . . 49 ARG C . 27220 1 99 . 1 1 41 41 ARG CA C 13 55.45 0.09 . 1 . . . . . 49 ARG CA . 27220 1 100 . 1 1 41 41 ARG CB C 13 30.38 0.09 . 1 . . . . . 49 ARG CB . 27220 1 101 . 1 1 41 41 ARG CG C 13 27.83 0.08 . 1 . . . . . 49 ARG CG . 27220 1 102 . 1 1 41 41 ARG CD C 13 43.82 0.02 . 1 . . . . . 49 ARG CD . 27220 1 103 . 1 1 41 41 ARG CZ C 13 160.0 0.03 . 1 . . . . . 49 ARG CZ . 27220 1 104 . 1 1 41 41 ARG N N 15 122.0 0.12 . 1 . . . . . 49 ARG N . 27220 1 105 . 1 1 42 42 PRO C C 13 177.8 0.06 . 1 . . . . . 50 PRO C . 27220 1 106 . 1 1 42 42 PRO CA C 13 66.69 0.09 . 1 . . . . . 50 PRO CA . 27220 1 107 . 1 1 42 42 PRO CB C 13 31.85 0.09 . 1 . . . . . 50 PRO CB . 27220 1 108 . 1 1 42 42 PRO CG C 13 28.00 0.03 . 1 . . . . . 50 PRO CG . 27220 1 109 . 1 1 42 42 PRO CD C 13 49.91 0.06 . 1 . . . . . 50 PRO CD . 27220 1 110 . 1 1 42 42 PRO N N 15 136.3 0.01 . 1 . . . . . 50 PRO N . 27220 1 111 . 1 1 43 43 ILE C C 13 175.5 0.07 . 1 . . . . . 51 ILE C . 27220 1 112 . 1 1 43 43 ILE CA C 13 63.53 0.08 . 1 . . . . . 51 ILE CA . 27220 1 113 . 1 1 43 43 ILE CB C 13 37.25 0.11 . 1 . . . . . 51 ILE CB . 27220 1 114 . 1 1 43 43 ILE CG1 C 13 29.80 0.05 . 1 . . . . . 51 ILE CG1 . 27220 1 115 . 1 1 43 43 ILE CG2 C 13 17.29 0.10 . 1 . . . . . 51 ILE CG2 . 27220 1 116 . 1 1 43 43 ILE CD1 C 13 14.05 0.03 . 1 . . . . . 51 ILE CD1 . 27220 1 117 . 1 1 43 43 ILE N N 15 114.5 0.16 . 1 . . . . . 51 ILE N . 27220 1 118 . 1 1 44 44 ASP C C 13 178.0 0.08 . 1 . . . . . 52 ASP C . 27220 1 119 . 1 1 44 44 ASP CA C 13 56.77 0.10 . 1 . . . . . 52 ASP CA . 27220 1 120 . 1 1 44 44 ASP CB C 13 40.49 0.04 . 1 . . . . . 52 ASP CB . 27220 1 121 . 1 1 44 44 ASP CG C 13 178.2 0.06 . 1 . . . . . 52 ASP CG . 27220 1 122 . 1 1 44 44 ASP N N 15 123.3 0.11 . 1 . . . . . 52 ASP N . 27220 1 123 . 1 1 45 45 ALA C C 13 180.3 0.03 . 1 . . . . . 53 ALA C . 27220 1 124 . 1 1 45 45 ALA CA C 13 54.73 0.05 . 1 . . . . . 53 ALA CA . 27220 1 125 . 1 1 45 45 ALA CB C 13 21.54 0.02 . 1 . . . . . 53 ALA CB . 27220 1 126 . 1 1 45 45 ALA N N 15 124.7 0.10 . 1 . . . . . 53 ALA N . 27220 1 127 . 1 1 46 46 LEU C C 13 178.0 0.05 . 1 . . . . . 54 LEU C . 27220 1 128 . 1 1 46 46 LEU CA C 13 57.75 0.11 . 1 . . . . . 54 LEU CA . 27220 1 129 . 1 1 46 46 LEU CB C 13 40.48 0.05 . 1 . . . . . 54 LEU CB . 27220 1 130 . 1 1 46 46 LEU CG C 13 27.53 0.05 . 1 . . . . . 54 LEU CG . 27220 1 131 . 1 1 46 46 LEU CD1 C 13 26.88 0.01 . 2 . . . . . 54 LEU CD1 . 27220 1 132 . 1 1 46 46 LEU CD2 C 13 22.52 0.04 . 2 . . . . . 54 LEU CD2 . 27220 1 133 . 1 1 46 46 LEU N N 15 123.7 0.07 . 1 . . . . . 54 LEU N . 27220 1 134 . 1 1 47 47 TYR C C 13 176.8 0.06 . 1 . . . . . 55 TYR C . 27220 1 135 . 1 1 47 47 TYR CA C 13 63.29 0.11 . 1 . . . . . 55 TYR CA . 27220 1 136 . 1 1 47 47 TYR CB C 13 39.17 0.14 . 1 . . . . . 55 TYR CB . 27220 1 137 . 1 1 47 47 TYR CG C 13 132.6 0.10 . 1 . . . . . 55 TYR CG . 27220 1 138 . 1 1 47 47 TYR N N 15 120.2 0.13 . 1 . . . . . 55 TYR N . 27220 1 139 . 1 1 48 48 PHE C C 13 178.9 0.08 . 1 . . . . . 56 PHE C . 27220 1 140 . 1 1 48 48 PHE CA C 13 61.85 0.10 . 1 . . . . . 56 PHE CA . 27220 1 141 . 1 1 48 48 PHE CB C 13 38.30 0.24 . 1 . . . . . 56 PHE CB . 27220 1 142 . 1 1 48 48 PHE N N 15 118.1 0.09 . 1 . . . . . 56 PHE N . 27220 1 143 . 1 1 49 49 SER C C 13 176.6 0.13 . 1 . . . . . 57 SER C . 27220 1 144 . 1 1 49 49 SER CA C 13 64.38 0.08 . 1 . . . . . 57 SER CA . 27220 1 145 . 1 1 49 49 SER CB C 13 62.42 0.09 . 1 . . . . . 57 SER CB . 27220 1 146 . 1 1 49 49 SER N N 15 118.2 0.09 . 1 . . . . . 57 SER N . 27220 1 147 . 1 1 50 50 VAL C C 13 179.1 0.11 . 1 . . . . . 58 VAL C . 27220 1 148 . 1 1 50 50 VAL CA C 13 67.33 0.09 . 1 . . . . . 58 VAL CA . 27220 1 149 . 1 1 50 50 VAL CB C 13 31.71 0.12 . 1 . . . . . 58 VAL CB . 27220 1 150 . 1 1 50 50 VAL CG1 C 13 23.75 0.08 . 2 . . . . . 58 VAL CG1 . 27220 1 151 . 1 1 50 50 VAL CG2 C 13 21.28 0.10 . 2 . . . . . 58 VAL CG2 . 27220 1 152 . 1 1 50 50 VAL N N 15 122.2 0.19 . 1 . . . . . 58 VAL N . 27220 1 153 . 1 1 51 51 VAL C C 13 178.2 0.06 . 1 . . . . . 59 VAL C . 27220 1 154 . 1 1 51 51 VAL CA C 13 65.13 0.06 . 1 . . . . . 59 VAL CA . 27220 1 155 . 1 1 51 51 VAL CB C 13 30.21 0.05 . 1 . . . . . 59 VAL CB . 27220 1 156 . 1 1 51 51 VAL CG1 C 13 20.15 0.04 . 2 . . . . . 59 VAL CG1 . 27220 1 157 . 1 1 51 51 VAL CG2 C 13 19.07 0.02 . 2 . . . . . 59 VAL CG2 . 27220 1 158 . 1 1 51 51 VAL N N 15 114.1 0.21 . 1 . . . . . 59 VAL N . 27220 1 159 . 1 1 52 52 THR C C 13 175.0 0.10 . 1 . . . . . 60 THR C . 27220 1 160 . 1 1 52 52 THR CA C 13 67.21 0.08 . 1 . . . . . 60 THR CA . 27220 1 161 . 1 1 52 52 THR CB C 13 67.78 0.10 . 1 . . . . . 60 THR CB . 27220 1 162 . 1 1 52 52 THR N N 15 120.2 0.13 . 1 . . . . . 60 THR N . 27220 1 163 . 1 1 53 53 LEU C C 13 175.5 0.11 . 1 . . . . . 61 LEU C . 27220 1 164 . 1 1 53 53 LEU CA C 13 57.75 0.14 . 1 . . . . . 61 LEU CA . 27220 1 165 . 1 1 53 53 LEU CB C 13 43.22 0.08 . 1 . . . . . 61 LEU CB . 27220 1 166 . 1 1 53 53 LEU CG C 13 26.16 0.13 . 1 . . . . . 61 LEU CG . 27220 1 167 . 1 1 53 53 LEU N N 15 120.7 0.10 . 1 . . . . . 61 LEU N . 27220 1 168 . 1 1 54 54 THR C C 13 176.7 0.10 . 1 . . . . . 62 THR C . 27220 1 169 . 1 1 54 54 THR CA C 13 61.71 0.06 . 1 . . . . . 62 THR CA . 27220 1 170 . 1 1 54 54 THR CB C 13 69.72 0.07 . 1 . . . . . 62 THR CB . 27220 1 171 . 1 1 54 54 THR CG2 C 13 21.87 0.09 . 1 . . . . . 62 THR CG2 . 27220 1 172 . 1 1 54 54 THR N N 15 98.30 0.14 . 1 . . . . . 62 THR N . 27220 1 173 . 1 1 55 55 THR C C 13 171.9 0.06 . 1 . . . . . 63 THR C . 27220 1 174 . 1 1 55 55 THR CA C 13 64.56 0.11 . 1 . . . . . 63 THR CA . 27220 1 175 . 1 1 55 55 THR CB C 13 69.30 0.10 . 1 . . . . . 63 THR CB . 27220 1 176 . 1 1 55 55 THR CG2 C 13 21.08 0.06 . 1 . . . . . 63 THR CG2 . 27220 1 177 . 1 1 55 55 THR N N 15 110.8 0.12 . 1 . . . . . 63 THR N . 27220 1 178 . 1 1 56 56 VAL C C 13 178.0 0.05 . 1 . . . . . 64 VAL C . 27220 1 179 . 1 1 56 56 VAL CA C 13 65.97 0.10 . 1 . . . . . 64 VAL CA . 27220 1 180 . 1 1 56 56 VAL CB C 13 32.93 0.10 . 1 . . . . . 64 VAL CB . 27220 1 181 . 1 1 56 56 VAL CG1 C 13 22.04 0.06 . 1 . . . . . 64 VAL CG1 . 27220 1 182 . 1 1 56 56 VAL N N 15 124.6 0.10 . 1 . . . . . 64 VAL N . 27220 1 183 . 1 1 57 57 GLY C C 13 172.6 0.10 . 1 . . . . . 65 GLY C . 27220 1 184 . 1 1 57 57 GLY CA C 13 43.70 0.06 . 1 . . . . . 65 GLY CA . 27220 1 185 . 1 1 57 57 GLY N N 15 102.3 0.19 . 1 . . . . . 65 GLY N . 27220 1 186 . 1 1 63 63 PRO C C 13 175.7 0.09 . 1 . . . . . 71 PRO C . 27220 1 187 . 1 1 63 63 PRO CA C 13 62.95 0.07 . 1 . . . . . 71 PRO CA . 27220 1 188 . 1 1 63 63 PRO CB C 13 31.85 0.08 . 1 . . . . . 71 PRO CB . 27220 1 189 . 1 1 63 63 PRO CG C 13 28.51 0.07 . 1 . . . . . 71 PRO CG . 27220 1 190 . 1 1 63 63 PRO CD C 13 50.44 0.05 . 1 . . . . . 71 PRO CD . 27220 1 191 . 1 1 64 64 GLN C C 13 178.1 0.07 . 1 . . . . . 72 GLN C . 27220 1 192 . 1 1 64 64 GLN CA C 13 55.26 0.09 . 1 . . . . . 72 GLN CA . 27220 1 193 . 1 1 64 64 GLN CB C 13 31.64 0.02 . 1 . . . . . 72 GLN CB . 27220 1 194 . 1 1 64 64 GLN CG C 13 34.17 0.04 . 1 . . . . . 72 GLN CG . 27220 1 195 . 1 1 64 64 GLN CD C 13 180.6 0.09 . 1 . . . . . 72 GLN CD . 27220 1 196 . 1 1 64 64 GLN N N 15 121.3 0.11 . 1 . . . . . 72 GLN N . 27220 1 197 . 1 1 65 65 THR C C 13 175.4 0.09 . 1 . . . . . 73 THR C . 27220 1 198 . 1 1 65 65 THR CA C 13 60.40 0.08 . 1 . . . . . 73 THR CA . 27220 1 199 . 1 1 65 65 THR CB C 13 71.65 0.05 . 1 . . . . . 73 THR CB . 27220 1 200 . 1 1 65 65 THR CG2 C 13 21.63 0.07 . 1 . . . . . 73 THR CG2 . 27220 1 201 . 1 1 65 65 THR N N 15 115.6 0.11 . 1 . . . . . 73 THR N . 27220 1 202 . 1 1 66 66 ASP C C 13 179.0 0.08 . 1 . . . . . 74 ASP C . 27220 1 203 . 1 1 66 66 ASP CA C 13 57.96 0.09 . 1 . . . . . 74 ASP CA . 27220 1 204 . 1 1 66 66 ASP CB C 13 39.07 0.08 . 1 . . . . . 74 ASP CB . 27220 1 205 . 1 1 66 66 ASP N N 15 125.6 0.06 . 1 . . . . . 74 ASP N . 27220 1 206 . 1 1 67 67 PHE C C 13 177.9 0.03 . 1 . . . . . 75 PHE C . 27220 1 207 . 1 1 67 67 PHE CA C 13 58.77 0.11 . 1 . . . . . 75 PHE CA . 27220 1 208 . 1 1 67 67 PHE CB C 13 38.24 0.03 . 1 . . . . . 75 PHE CB . 27220 1 209 . 1 1 67 67 PHE N N 15 119.1 0.10 . 1 . . . . . 75 PHE N . 27220 1 210 . 1 1 68 68 GLY C C 13 178.1 0.07 . 1 . . . . . 76 GLY C . 27220 1 211 . 1 1 68 68 GLY CA C 13 46.85 0.07 . 1 . . . . . 76 GLY CA . 27220 1 212 . 1 1 68 68 GLY N N 15 108.1 0.07 . 1 . . . . . 76 GLY N . 27220 1 213 . 1 1 69 69 LYS C C 13 177.6 0.08 . 1 . . . . . 77 LYS C . 27220 1 214 . 1 1 69 69 LYS CA C 13 61.44 0.07 . 1 . . . . . 77 LYS CA . 27220 1 215 . 1 1 69 69 LYS CB C 13 33.20 0.05 . 1 . . . . . 77 LYS CB . 27220 1 216 . 1 1 69 69 LYS CG C 13 26.92 0.09 . 1 . . . . . 77 LYS CG . 27220 1 217 . 1 1 69 69 LYS CD C 13 30.08 0.05 . 1 . . . . . 77 LYS CD . 27220 1 218 . 1 1 69 69 LYS CE C 13 42.61 0.02 . 1 . . . . . 77 LYS CE . 27220 1 219 . 1 1 69 69 LYS N N 15 127.4 0.08 . 1 . . . . . 77 LYS N . 27220 1 220 . 1 1 70 70 ILE C C 13 177.4 0.07 . 1 . . . . . 78 ILE C . 27220 1 221 . 1 1 70 70 ILE CA C 13 64.56 0.09 . 1 . . . . . 78 ILE CA . 27220 1 222 . 1 1 70 70 ILE CB C 13 37.34 0.09 . 1 . . . . . 78 ILE CB . 27220 1 223 . 1 1 70 70 ILE CG1 C 13 29.08 0.05 . 1 . . . . . 78 ILE CG1 . 27220 1 224 . 1 1 70 70 ILE CG2 C 13 17.78 0.09 . 1 . . . . . 78 ILE CG2 . 27220 1 225 . 1 1 70 70 ILE CD1 C 13 12.43 0.01 . 1 . . . . . 78 ILE CD1 . 27220 1 226 . 1 1 70 70 ILE N N 15 118.6 0.10 . 1 . . . . . 78 ILE N . 27220 1 227 . 1 1 71 71 PHE C C 13 176.2 0.09 . 1 . . . . . 79 PHE C . 27220 1 228 . 1 1 71 71 PHE CA C 13 62.25 0.10 . 1 . . . . . 79 PHE CA . 27220 1 229 . 1 1 71 71 PHE CB C 13 42.06 0.59 . 1 . . . . . 79 PHE CB . 27220 1 230 . 1 1 71 71 PHE N N 15 118.7 0.03 . 1 . . . . . 79 PHE N . 27220 1 231 . 1 1 72 72 THR C C 13 174.6 0.09 . 1 . . . . . 80 THR C . 27220 1 232 . 1 1 72 72 THR CA C 13 67.09 0.08 . 1 . . . . . 80 THR CA . 27220 1 233 . 1 1 72 72 THR CB C 13 69.08 0.06 . 1 . . . . . 80 THR CB . 27220 1 234 . 1 1 72 72 THR CG2 C 13 21.11 0.10 . 1 . . . . . 80 THR CG2 . 27220 1 235 . 1 1 72 72 THR N N 15 113.0 0.09 . 1 . . . . . 80 THR N . 27220 1 236 . 1 1 73 73 ILE C C 13 175.5 0.12 . 1 . . . . . 81 ILE C . 27220 1 237 . 1 1 73 73 ILE CA C 13 66.30 0.09 . 1 . . . . . 81 ILE CA . 27220 1 238 . 1 1 73 73 ILE CB C 13 38.25 0.10 . 1 . . . . . 81 ILE CB . 27220 1 239 . 1 1 73 73 ILE CG1 C 13 29.52 0.03 . 1 . . . . . 81 ILE CG1 . 27220 1 240 . 1 1 73 73 ILE CG2 C 13 17.50 0.05 . 1 . . . . . 81 ILE CG2 . 27220 1 241 . 1 1 73 73 ILE CD1 C 13 14.03 0.10 . 1 . . . . . 81 ILE CD1 . 27220 1 242 . 1 1 73 73 ILE N N 15 120.5 0.09 . 1 . . . . . 81 ILE N . 27220 1 243 . 1 1 74 74 LEU C C 13 177.0 0.09 . 1 . . . . . 82 LEU C . 27220 1 244 . 1 1 74 74 LEU CA C 13 58.01 0.09 . 1 . . . . . 82 LEU CA . 27220 1 245 . 1 1 74 74 LEU CB C 13 41.35 0.05 . 1 . . . . . 82 LEU CB . 27220 1 246 . 1 1 74 74 LEU N N 15 116.8 0.07 . 1 . . . . . 82 LEU N . 27220 1 247 . 1 1 75 75 TYR C C 13 177.1 0.08 . 1 . . . . . 83 TYR C . 27220 1 248 . 1 1 75 75 TYR CA C 13 61.97 0.11 . 1 . . . . . 83 TYR CA . 27220 1 249 . 1 1 75 75 TYR CB C 13 40.17 0.20 . 1 . . . . . 83 TYR CB . 27220 1 250 . 1 1 75 75 TYR CG C 13 130.4 0.10 . 1 . . . . . 83 TYR CG . 27220 1 251 . 1 1 75 75 TYR N N 15 120.8 0.12 . 1 . . . . . 83 TYR N . 27220 1 252 . 1 1 76 76 ILE C C 13 177.8 0.07 . 1 . . . . . 84 ILE C . 27220 1 253 . 1 1 76 76 ILE CA C 13 65.21 0.08 . 1 . . . . . 84 ILE CA . 27220 1 254 . 1 1 76 76 ILE CB C 13 38.10 0.09 . 1 . . . . . 84 ILE CB . 27220 1 255 . 1 1 76 76 ILE CG1 C 13 30.43 0.06 . 1 . . . . . 84 ILE CG1 . 27220 1 256 . 1 1 76 76 ILE CG2 C 13 16.96 0.08 . 1 . . . . . 84 ILE CG2 . 27220 1 257 . 1 1 76 76 ILE CD1 C 13 16.19 0.02 . 1 . . . . . 84 ILE CD1 . 27220 1 258 . 1 1 76 76 ILE N N 15 117.4 0.10 . 1 . . . . . 84 ILE N . 27220 1 259 . 1 1 77 77 PHE C C 13 178.1 0.05 . 1 . . . . . 85 PHE C . 27220 1 260 . 1 1 77 77 PHE CA C 13 61.00 0.09 . 1 . . . . . 85 PHE CA . 27220 1 261 . 1 1 77 77 PHE CB C 13 37.55 0.15 . 1 . . . . . 85 PHE CB . 27220 1 262 . 1 1 77 77 PHE N N 15 117.1 0.15 . 1 . . . . . 85 PHE N . 27220 1 263 . 1 1 78 78 ILE C C 13 177.7 0.11 . 1 . . . . . 86 ILE C . 27220 1 264 . 1 1 78 78 ILE CA C 13 65.50 0.13 . 1 . . . . . 86 ILE CA . 27220 1 265 . 1 1 78 78 ILE CB C 13 36.76 0.09 . 1 . . . . . 86 ILE CB . 27220 1 266 . 1 1 78 78 ILE CG1 C 13 29.30 0.05 . 1 . . . . . 86 ILE CG1 . 27220 1 267 . 1 1 78 78 ILE CG2 C 13 17.77 0.07 . 1 . . . . . 86 ILE CG2 . 27220 1 268 . 1 1 78 78 ILE CD1 C 13 13.39 0.04 . 1 . . . . . 86 ILE CD1 . 27220 1 269 . 1 1 78 78 ILE N N 15 119.6 0.15 . 1 . . . . . 86 ILE N . 27220 1 270 . 1 1 79 79 GLY C C 13 175.5 0.08 . 1 . . . . . 87 GLY C . 27220 1 271 . 1 1 79 79 GLY CA C 13 48.41 0.08 . 1 . . . . . 87 GLY CA . 27220 1 272 . 1 1 79 79 GLY N N 15 107.9 0.08 . 1 . . . . . 87 GLY N . 27220 1 273 . 1 1 80 80 ILE CA C 13 64.42 0.05 . 1 . . . . . 88 ILE CA . 27220 1 274 . 1 1 80 80 ILE CB C 13 37.33 0.03 . 1 . . . . . 88 ILE CB . 27220 1 275 . 1 1 80 80 ILE CG1 C 13 29.00 0.07 . 1 . . . . . 88 ILE CG1 . 27220 1 276 . 1 1 80 80 ILE CG2 C 13 17.83 0.08 . 1 . . . . . 88 ILE CG2 . 27220 1 277 . 1 1 80 80 ILE CD1 C 13 12.45 0.04 . 1 . . . . . 88 ILE CD1 . 27220 1 278 . 1 1 80 80 ILE N N 15 121.0 0.18 . 1 . . . . . 88 ILE N . 27220 1 279 . 1 1 81 81 GLY C C 13 175.5 0.11 . 1 . . . . . 89 GLY C . 27220 1 280 . 1 1 81 81 GLY CA C 13 48.17 0.10 . 1 . . . . . 89 GLY CA . 27220 1 281 . 1 1 81 81 GLY N N 15 107.8 0.01 . 1 . . . . . 89 GLY N . 27220 1 282 . 1 1 82 82 LEU C C 13 179.1 0.14 . 1 . . . . . 90 LEU C . 27220 1 283 . 1 1 82 82 LEU CA C 13 58.40 0.08 . 1 . . . . . 90 LEU CA . 27220 1 284 . 1 1 82 82 LEU CB C 13 41.76 0.04 . 1 . . . . . 90 LEU CB . 27220 1 285 . 1 1 82 82 LEU CG C 13 26.66 0.10 . 1 . . . . . 90 LEU CG . 27220 1 286 . 1 1 82 82 LEU N N 15 121.8 0.12 . 1 . . . . . 90 LEU N . 27220 1 stop_ save_