data_17744 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17744 _Entry.Title ; 3D ssNMR structure of membrane embedded KcsA-Kv1.3 channel (Inactivated state) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-11 _Entry.Accession_date 2011-08-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 D. Nand . . . 17744 2 C. Ader . . . 17744 3 A. Prokofyev . . . 17744 4 S. Hornig . . . 17744 5 M. 'A Bonvin' . J. . 17744 6 A. Killian . . . 17744 7 S. Becker . . . 17744 8 O. Pongs . . . 17744 9 M. Baldus . . . 17744 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17744 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID INACTIVATION . 17744 'K+ CHANNEL' . 17744 KcsA-Kv1.3 . 17744 'LIPID BILAYER' . 17744 'MEMBRANE PROTEIN' . 17744 'SOLID STATE NMR' . 17744 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17744 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 250 17744 '15N chemical shifts' 39 17744 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 . . 2014-02-26 2011-06-29 update BMRB 'update entry citation' 17744 1 . . 2012-07-11 2011-06-29 original author 'original release' 17744 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17727 'KcsA-Kv1.3 channel' 17744 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17744 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23882077 _Citation.Full_citation . _Citation.Title 'Importance of lipid-pore loop interface for potassium channel structure and function.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 110 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 13008 _Citation.Page_last 13013 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Elwin 'van der Cruijsen' . A.W. . 17744 1 2 Deepak Nand . . . 17744 1 3 Markus Weingarth . . . 17744 1 4 Alexander Prokofyev . . . 17744 1 5 Sonke Hornig . . . 17744 1 6 'Abhishek Arun' Cukkemane . . . 17744 1 7 'Alexandre M J J' Bonvin . . . 17744 1 8 Stefan Becker . . . 17744 1 9 Raymond Hulse . E. . 17744 1 10 Eduardo Perozo . . . 17744 1 11 Olaf Pongs . . . 17744 1 12 Marc Baldus . . . 17744 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17744 _Assembly.ID 1 _Assembly.Name 'KcsA-Kv1.3 (Inactivated state)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'KcsA-Kv1.3 (Inactivated state)' 1 $KcsA-Kv1.3_(Inactivated_state) A . yes native no no . . . 17744 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KcsA-Kv1.3_(Inactivated_state) _Entity.Sf_category entity _Entity.Sf_framecode KcsA-Kv1.3_(Inactivated_state) _Entity.Entry_ID 17744 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KcsA-Kv1.3_(Inactivated_state) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SALHWRAAGAATVLLVIVLL AGSYLAVLAEADDPTSGFSS IPDALWWSVETATTVGYGDL YPVTLWGRCVAVVVMVAGIT SFGLVTAALATWFV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9775.335 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no BMRB 17727 . KcsA-Kv1.3_(Closed_state) . . . . . 100.00 94 100.00 100.00 2.40e-55 . . . . 17744 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 22 SER . 17744 1 2 23 ALA . 17744 1 3 24 LEU . 17744 1 4 25 HIS . 17744 1 5 26 TRP . 17744 1 6 27 ARG . 17744 1 7 28 ALA . 17744 1 8 29 ALA . 17744 1 9 30 GLY . 17744 1 10 31 ALA . 17744 1 11 32 ALA . 17744 1 12 33 THR . 17744 1 13 34 VAL . 17744 1 14 35 LEU . 17744 1 15 36 LEU . 17744 1 16 37 VAL . 17744 1 17 38 ILE . 17744 1 18 39 VAL . 17744 1 19 40 LEU . 17744 1 20 41 LEU . 17744 1 21 42 ALA . 17744 1 22 43 GLY . 17744 1 23 44 SER . 17744 1 24 45 TYR . 17744 1 25 46 LEU . 17744 1 26 47 ALA . 17744 1 27 48 VAL . 17744 1 28 49 LEU . 17744 1 29 50 ALA . 17744 1 30 51 GLU . 17744 1 31 52 ALA . 17744 1 32 53 ASP . 17744 1 33 54 ASP . 17744 1 34 55 PRO . 17744 1 35 56 THR . 17744 1 36 57 SER . 17744 1 37 58 GLY . 17744 1 38 59 PHE . 17744 1 39 60 SER . 17744 1 40 61 SER . 17744 1 41 62 ILE . 17744 1 42 63 PRO . 17744 1 43 64 ASP . 17744 1 44 65 ALA . 17744 1 45 66 LEU . 17744 1 46 67 TRP . 17744 1 47 68 TRP . 17744 1 48 69 SER . 17744 1 49 70 VAL . 17744 1 50 71 GLU . 17744 1 51 72 THR . 17744 1 52 73 ALA . 17744 1 53 74 THR . 17744 1 54 75 THR . 17744 1 55 76 VAL . 17744 1 56 77 GLY . 17744 1 57 78 TYR . 17744 1 58 79 GLY . 17744 1 59 80 ASP . 17744 1 60 81 LEU . 17744 1 61 82 TYR . 17744 1 62 83 PRO . 17744 1 63 84 VAL . 17744 1 64 85 THR . 17744 1 65 86 LEU . 17744 1 66 87 TRP . 17744 1 67 88 GLY . 17744 1 68 89 ARG . 17744 1 69 90 CYS . 17744 1 70 91 VAL . 17744 1 71 92 ALA . 17744 1 72 93 VAL . 17744 1 73 94 VAL . 17744 1 74 95 VAL . 17744 1 75 96 MET . 17744 1 76 97 VAL . 17744 1 77 98 ALA . 17744 1 78 99 GLY . 17744 1 79 100 ILE . 17744 1 80 101 THR . 17744 1 81 102 SER . 17744 1 82 103 PHE . 17744 1 83 104 GLY . 17744 1 84 105 LEU . 17744 1 85 106 VAL . 17744 1 86 107 THR . 17744 1 87 108 ALA . 17744 1 88 109 ALA . 17744 1 89 110 LEU . 17744 1 90 111 ALA . 17744 1 91 112 THR . 17744 1 92 113 TRP . 17744 1 93 114 PHE . 17744 1 94 115 VAL . 17744 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 . SER 1 1 17744 1 . ALA 2 2 17744 1 . LEU 3 3 17744 1 . HIS 4 4 17744 1 . TRP 5 5 17744 1 . ARG 6 6 17744 1 . ALA 7 7 17744 1 . ALA 8 8 17744 1 . GLY 9 9 17744 1 . ALA 10 10 17744 1 . ALA 11 11 17744 1 . THR 12 12 17744 1 . VAL 13 13 17744 1 . LEU 14 14 17744 1 . LEU 15 15 17744 1 . VAL 16 16 17744 1 . ILE 17 17 17744 1 . VAL 18 18 17744 1 . LEU 19 19 17744 1 . LEU 20 20 17744 1 . ALA 21 21 17744 1 . GLY 22 22 17744 1 . SER 23 23 17744 1 . TYR 24 24 17744 1 . LEU 25 25 17744 1 . ALA 26 26 17744 1 . VAL 27 27 17744 1 . LEU 28 28 17744 1 . ALA 29 29 17744 1 . GLU 30 30 17744 1 . ALA 31 31 17744 1 . ASP 32 32 17744 1 . ASP 33 33 17744 1 . PRO 34 34 17744 1 . THR 35 35 17744 1 . SER 36 36 17744 1 . GLY 37 37 17744 1 . PHE 38 38 17744 1 . SER 39 39 17744 1 . SER 40 40 17744 1 . ILE 41 41 17744 1 . PRO 42 42 17744 1 . ASP 43 43 17744 1 . ALA 44 44 17744 1 . LEU 45 45 17744 1 . TRP 46 46 17744 1 . TRP 47 47 17744 1 . SER 48 48 17744 1 . VAL 49 49 17744 1 . GLU 50 50 17744 1 . THR 51 51 17744 1 . ALA 52 52 17744 1 . THR 53 53 17744 1 . THR 54 54 17744 1 . VAL 55 55 17744 1 . GLY 56 56 17744 1 . TYR 57 57 17744 1 . GLY 58 58 17744 1 . ASP 59 59 17744 1 . LEU 60 60 17744 1 . TYR 61 61 17744 1 . PRO 62 62 17744 1 . VAL 63 63 17744 1 . THR 64 64 17744 1 . LEU 65 65 17744 1 . TRP 66 66 17744 1 . GLY 67 67 17744 1 . ARG 68 68 17744 1 . CYS 69 69 17744 1 . VAL 70 70 17744 1 . ALA 71 71 17744 1 . VAL 72 72 17744 1 . VAL 73 73 17744 1 . VAL 74 74 17744 1 . MET 75 75 17744 1 . VAL 76 76 17744 1 . ALA 77 77 17744 1 . GLY 78 78 17744 1 . ILE 79 79 17744 1 . THR 80 80 17744 1 . SER 81 81 17744 1 . PHE 82 82 17744 1 . GLY 83 83 17744 1 . LEU 84 84 17744 1 . VAL 85 85 17744 1 . THR 86 86 17744 1 . ALA 87 87 17744 1 . ALA 88 88 17744 1 . LEU 89 89 17744 1 . ALA 90 90 17744 1 . THR 91 91 17744 1 . TRP 92 92 17744 1 . PHE 93 93 17744 1 . VAL 94 94 17744 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 17744 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $KcsA-Kv1.3_(Inactivated_state) . 1916 organism . 'Streptomyces lividans' 'Streptomyces lividans' . . Bacteria . Streptomyces lividans . . . . . . . . . . . . . . . . . . . . . 17744 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 17744 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $KcsA-Kv1.3_(Inactivated_state) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli M15 . . . . . . . . . . . . Plasmid . . pQE32 . . . . . . 17744 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17744 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'KcsA-Kv1.3 reconstituted in Asolectin membranes pH 4), No K+.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'KcsA-Kv1.3 (Inactivated state)' '[U-100% 13C; U-100% 15N]' . . 1 $KcsA-Kv1.3_(Inactivated_state) . . 5 . . mM . . . . 17744 1 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 17744 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 17744 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.0 . pH 17744 1 temperature 243 . K 17744 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17744 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 17744 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17744 1 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 17744 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17744 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17744 _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 . 600 . . . 17744 1 2 spectrometer_2 Bruker Avance . 800 . . . 17744 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 17744 _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_13C-13C_CHHC no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17744 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 17744 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17744 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17744 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 17744 _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_13C-13C_CHHC . . . 17744 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER C C 13 175.693 0.022 . 1 . . . . 22 SER C . 17744 1 2 . 1 1 1 1 SER CA C 13 62.737 0.102 . 1 . . . . 22 SER CA . 17744 1 3 . 1 1 1 1 SER CB C 13 63.856 0.123 . 1 . . . . 22 SER CB . 17744 1 4 . 1 1 1 1 SER N N 15 116.641 0.149 . 1 . . . . 22 SER N . 17744 1 5 . 1 1 2 2 ALA CA C 13 55.28 0 . 1 . . . . 23 ALA CA . 17744 1 6 . 1 1 2 2 ALA CB C 13 18.666 0 . 1 . . . . 23 ALA CB . 17744 1 7 . 1 1 4 4 HIS CG C 13 130.84 0 . 1 . . . . 25 HIS CG . 17744 1 8 . 1 1 4 4 HIS CD2 C 13 119.6 0 . 1 . . . . 25 HIS CD2 . 17744 1 9 . 1 1 4 4 HIS CE1 C 13 136.7 0 . 1 . . . . 25 HIS CE1 . 17744 1 10 . 1 1 5 5 TRP CB C 13 31.5 0 . 1 . . . . 26 TRP CB . 17744 1 11 . 1 1 5 5 TRP CG C 13 109.73 0 . 1 . . . . 26 TRP CG . 17744 1 12 . 1 1 5 5 TRP CD1 C 13 127.1 0 . 1 . . . . 26 TRP CD1 . 17744 1 13 . 1 1 5 5 TRP CD2 C 13 127.9 0 . 1 . . . . 26 TRP CD2 . 17744 1 14 . 1 1 5 5 TRP CE2 C 13 138.7 0 . 1 . . . . 26 TRP CE2 . 17744 1 15 . 1 1 5 5 TRP CE3 C 13 120.4 0 . 1 . . . . 26 TRP CE3 . 17744 1 16 . 1 1 5 5 TRP CZ2 C 13 114.1 0 . 1 . . . . 26 TRP CZ2 . 17744 1 17 . 1 1 5 5 TRP CZ3 C 13 121.4 0 . 1 . . . . 26 TRP CZ3 . 17744 1 18 . 1 1 5 5 TRP CH2 C 13 123.3 0 . 1 . . . . 26 TRP CH2 . 17744 1 19 . 1 1 6 6 ARG CA C 13 59.621 0.112 . 1 . . . . 27 ARG CA . 17744 1 20 . 1 1 6 6 ARG CB C 13 30.271 0 . 1 . . . . 27 ARG CB . 17744 1 21 . 1 1 6 6 ARG CG C 13 27.253 0.081 . 1 . . . . 27 ARG CG . 17744 1 22 . 1 1 6 6 ARG CD C 13 44.28 0 . 1 . . . . 27 ARG CD . 17744 1 23 . 1 1 7 7 ALA CA C 13 55.255 0.015 . 1 . . . . 28 ALA CA . 17744 1 24 . 1 1 7 7 ALA CB C 13 18.562 0 . 1 . . . . 28 ALA CB . 17744 1 25 . 1 1 8 8 ALA CA C 13 54.539 0.095 . 1 . . . . 29 ALA CA . 17744 1 26 . 1 1 8 8 ALA CB C 13 18.574 0 . 1 . . . . 29 ALA CB . 17744 1 27 . 1 1 9 9 GLY CA C 13 47.386 0.051 . 1 . . . . 30 GLY CA . 17744 1 28 . 1 1 9 9 GLY N N 15 105.677 0.009 . 1 . . . . 30 GLY N . 17744 1 29 . 1 1 10 10 ALA CA C 13 56.162 0.006 . 1 . . . . 31 ALA CA . 17744 1 30 . 1 1 10 10 ALA CB C 13 18.526 0 . 1 . . . . 31 ALA CB . 17744 1 31 . 1 1 11 11 ALA CA C 13 55.496 0.021 . 1 . . . . 32 ALA CA . 17744 1 32 . 1 1 11 11 ALA CB C 13 18.562 0 . 1 . . . . 32 ALA CB . 17744 1 33 . 1 1 12 12 THR CA C 13 67.076 0 . 1 . . . . 33 THR CA . 17744 1 34 . 1 1 12 12 THR CB C 13 67.799 0.063 . 1 . . . . 33 THR CB . 17744 1 35 . 1 1 17 17 ILE C C 13 177.279 0 . 1 . . . . 38 ILE C . 17744 1 36 . 1 1 17 17 ILE CA C 13 66.474 0.062 . 1 . . . . 38 ILE CA . 17744 1 37 . 1 1 17 17 ILE CB C 13 37.797 0.069 . 1 . . . . 38 ILE CB . 17744 1 38 . 1 1 17 17 ILE CG1 C 13 29.734 0 . 1 . . . . 38 ILE CG1 . 17744 1 39 . 1 1 17 17 ILE CG2 C 13 17.653 0 . 1 . . . . 38 ILE CG2 . 17744 1 40 . 1 1 17 17 ILE CD1 C 13 14.344 0 . 1 . . . . 38 ILE CD1 . 17744 1 41 . 1 1 17 17 ILE N N 15 118.162 0.206 . 1 . . . . 38 ILE N . 17744 1 42 . 1 1 18 18 VAL CA C 13 67.404 0 . 1 . . . . 39 VAL CA . 17744 1 43 . 1 1 18 18 VAL CB C 13 30.923 0 . 1 . . . . 39 VAL CB . 17744 1 44 . 1 1 18 18 VAL N N 15 119.328 0.194 . 1 . . . . 39 VAL N . 17744 1 45 . 1 1 21 21 ALA C C 13 180.08 0 . 1 . . . . 42 ALA C . 17744 1 46 . 1 1 21 21 ALA CA C 13 56.214 0.025 . 1 . . . . 42 ALA CA . 17744 1 47 . 1 1 21 21 ALA CB C 13 18.664 0 . 1 . . . . 42 ALA CB . 17744 1 48 . 1 1 22 22 GLY C C 13 175.127 0.072 . 1 . . . . 43 GLY C . 17744 1 49 . 1 1 22 22 GLY CA C 13 46.703 0.055 . 1 . . . . 43 GLY CA . 17744 1 50 . 1 1 22 22 GLY N N 15 105.758 0.148 . 1 . . . . 43 GLY N . 17744 1 51 . 1 1 23 23 SER C C 13 174.548 0 . 1 . . . . 44 SER C . 17744 1 52 . 1 1 23 23 SER CA C 13 62.662 0.084 . 1 . . . . 44 SER CA . 17744 1 53 . 1 1 23 23 SER CB C 13 63.759 0.006 . 1 . . . . 44 SER CB . 17744 1 54 . 1 1 23 23 SER N N 15 116.49 0 . 1 . . . . 44 SER N . 17744 1 55 . 1 1 24 24 TYR C C 13 178.107 0 . 1 . . . . 45 TYR C . 17744 1 56 . 1 1 24 24 TYR CA C 13 61.552 0.143 . 1 . . . . 45 TYR CA . 17744 1 57 . 1 1 24 24 TYR CB C 13 39.034 0.019 . 1 . . . . 45 TYR CB . 17744 1 58 . 1 1 24 24 TYR CD2 C 13 133.60 0 . 1 . . . . 45 TYR CD2 . 17744 1 59 . 1 1 24 24 TYR CE1 C 13 117.1 0 . 1 . . . . 45 TYR CE1 . 17744 1 60 . 1 1 24 24 TYR CE2 C 13 117.6 0 . 1 . . . . 45 TYR CE2 . 17744 1 61 . 1 1 24 24 TYR N N 15 119.869 0.097 . 1 . . . . 45 TYR N . 17744 1 62 . 1 1 25 25 LEU CA C 13 57.952 0.02 . 1 . . . . 46 LEU CA . 17744 1 63 . 1 1 25 25 LEU CB C 13 42.256 0.092 . 1 . . . . 46 LEU CB . 17744 1 64 . 1 1 25 25 LEU CG C 13 26.6 0 . 1 . . . . 46 LEU CG . 17744 1 65 . 1 1 25 25 LEU CD1 C 13 23.428 0 . 1 . . . . 46 LEU CD1 . 17744 1 66 . 1 1 25 25 LEU N N 15 115.727 0.121 . 1 . . . . 46 LEU N . 17744 1 67 . 1 1 26 26 ALA CA C 13 55.414 0.093 . 1 . . . . 47 ALA CA . 17744 1 68 . 1 1 26 26 ALA CB C 13 18.74 0 . 1 . . . . 47 ALA CB . 17744 1 69 . 1 1 27 27 VAL CA C 13 67.375 0.061 . 1 . . . . 48 VAL CA . 17744 1 70 . 1 1 27 27 VAL CB C 13 31.447 0 . 1 . . . . 48 VAL CB . 17744 1 71 . 1 1 27 27 VAL CG1 C 13 21.861 0 . 1 . . . . 48 VAL CG1 . 17744 1 72 . 1 1 28 28 LEU CA C 13 58.038 0.039 . 1 . . . . 49 LEU CA . 17744 1 73 . 1 1 28 28 LEU CB C 13 41.242 0.122 . 1 . . . . 49 LEU CB . 17744 1 74 . 1 1 31 31 ALA C C 13 178.354 0.06 . 1 . . . . 52 ALA C . 17744 1 75 . 1 1 31 31 ALA CA C 13 53.785 0.13 . 1 . . . . 52 ALA CA . 17744 1 76 . 1 1 31 31 ALA CB C 13 18.832 0.066 . 1 . . . . 52 ALA CB . 17744 1 77 . 1 1 31 31 ALA N N 15 121.848 0.001 . 1 . . . . 52 ALA N . 17744 1 78 . 1 1 32 32 ASP C C 13 175.434 0 . 1 . . . . 53 ASP C . 17744 1 79 . 1 1 32 32 ASP CA C 13 57.636 0.086 . 1 . . . . 53 ASP CA . 17744 1 80 . 1 1 32 32 ASP CB C 13 39.097 0.127 . 1 . . . . 53 ASP CB . 17744 1 81 . 1 1 32 32 ASP CG C 13 179.085 0 . 1 . . . . 53 ASP CG . 17744 1 82 . 1 1 32 32 ASP N N 15 117.265 0.302 . 1 . . . . 53 ASP N . 17744 1 83 . 1 1 33 33 ASP C C 13 173.9 0 . 1 . . . . 54 ASP C . 17744 1 84 . 1 1 33 33 ASP CA C 13 50.10 0 . 1 . . . . 54 ASP CA . 17744 1 85 . 1 1 33 33 ASP CB C 13 40.84 0 . 1 . . . . 54 ASP CB . 17744 1 86 . 1 1 34 34 PRO C C 13 176.562 0.085 . 1 . . . . 55 PRO C . 17744 1 87 . 1 1 34 34 PRO CA C 13 61.672 0.109 . 1 . . . . 55 PRO CA . 17744 1 88 . 1 1 34 34 PRO CB C 13 32.929 0.152 . 1 . . . . 55 PRO CB . 17744 1 89 . 1 1 34 34 PRO CG C 13 28.008 0.094 . 1 . . . . 55 PRO CG . 17744 1 90 . 1 1 34 34 PRO CD C 13 49.484 0.082 . 1 . . . . 55 PRO CD . 17744 1 91 . 1 1 34 34 PRO N N 15 130.968 0.419 . 1 . . . . 55 PRO N . 17744 1 92 . 1 1 35 35 THR CA C 13 58.273 0.075 . 1 . . . . 56 THR CA . 17744 1 93 . 1 1 35 35 THR CB C 13 67.242 0.121 . 1 . . . . 56 THR CB . 17744 1 94 . 1 1 35 35 THR CG2 C 13 21.973 0 . 1 . . . . 56 THR CG2 . 17744 1 95 . 1 1 36 36 SER C C 13 175.485 0.032 . 1 . . . . 57 SER C . 17744 1 96 . 1 1 36 36 SER CA C 13 59.753 0.013 . 1 . . . . 57 SER CA . 17744 1 97 . 1 1 36 36 SER CB C 13 63.906 0.061 . 1 . . . . 57 SER CB . 17744 1 98 . 1 1 37 37 GLY C C 13 175.445 0 . 1 . . . . 58 GLY C . 17744 1 99 . 1 1 37 37 GLY CA C 13 46.718 0.015 . 1 . . . . 58 GLY CA . 17744 1 100 . 1 1 37 37 GLY N N 15 107.202 0 . 1 . . . . 58 GLY N . 17744 1 101 . 1 1 38 38 PHE C C 13 179.161 0 . 1 . . . . 59 PHE C . 17744 1 102 . 1 1 38 38 PHE CA C 13 57.744 0.041 . 1 . . . . 59 PHE CA . 17744 1 103 . 1 1 38 38 PHE CB C 13 39.63 0.095 . 1 . . . . 59 PHE CB . 17744 1 104 . 1 1 38 38 PHE CG C 13 138.722 0 . 1 . . . . 59 PHE CG . 17744 1 105 . 1 1 38 38 PHE CD1 C 13 130.62 0 . 1 . . . . 59 PHE CD1 . 17744 1 106 . 1 1 38 38 PHE CE1 C 13 130.167 0 . 1 . . . . 59 PHE CE1 . 17744 1 107 . 1 1 38 38 PHE CE2 C 13 130.44 0 . 1 . . . . 59 PHE CE2 . 17744 1 108 . 1 1 38 38 PHE CZ C 13 128.77 0 . 1 . . . . 59 PHE CZ . 17744 1 109 . 1 1 39 39 SER CA C 13 59.529 0.048 . 1 . . . . 60 SER CA . 17744 1 110 . 1 1 39 39 SER CB C 13 63.964 0.063 . 1 . . . . 60 SER CB . 17744 1 111 . 1 1 39 39 SER N N 15 117.926 0.281 . 1 . . . . 60 SER N . 17744 1 112 . 1 1 40 40 SER C C 13 173.783 0.063 . 1 . . . . 61 SER C . 17744 1 113 . 1 1 40 40 SER CA C 13 56.912 0.131 . 1 . . . . 61 SER CA . 17744 1 114 . 1 1 40 40 SER CB C 13 65.972 0.084 . 1 . . . . 61 SER CB . 17744 1 115 . 1 1 40 40 SER N N 15 112.206 0.036 . 1 . . . . 61 SER N . 17744 1 116 . 1 1 41 41 ILE C C 13 175.405 0.052 . 1 . . . . 62 ILE C . 17744 1 117 . 1 1 41 41 ILE CA C 13 65.580 0.109 . 1 . . . . 62 ILE CA . 17744 1 118 . 1 1 41 41 ILE CB C 13 35.103 0.057 . 1 . . . . 62 ILE CB . 17744 1 119 . 1 1 41 41 ILE CG1 C 13 29.459 0 . 1 . . . . 62 ILE CG1 . 17744 1 120 . 1 1 41 41 ILE CG2 C 13 17.790 0 . 1 . . . . 62 ILE CG2 . 17744 1 121 . 1 1 41 41 ILE CD1 C 13 12.399 0 . 1 . . . . 62 ILE CD1 . 17744 1 122 . 1 1 41 41 ILE N N 15 122.136 0.168 . 1 . . . . 62 ILE N . 17744 1 123 . 1 1 42 42 PRO CA C 13 66.818 0.103 . 1 . . . . 63 PRO CA . 17744 1 124 . 1 1 42 42 PRO CB C 13 31.367 0.043 . 1 . . . . 63 PRO CB . 17744 1 125 . 1 1 42 42 PRO CG C 13 29.328 0.036 . 1 . . . . 63 PRO CG . 17744 1 126 . 1 1 42 42 PRO CD C 13 49.49 0.068 . 1 . . . . 63 PRO CD . 17744 1 127 . 1 1 42 42 PRO N N 15 134.591 0.165 . 1 . . . . 63 PRO N . 17744 1 128 . 1 1 44 44 ALA CA C 13 55.957 0.039 . 1 . . . . 65 ALA CA . 17744 1 129 . 1 1 44 44 ALA CB C 13 20.386 0.028 . 1 . . . . 65 ALA CB . 17744 1 130 . 1 1 44 44 ALA N N 15 119.358 0.201 . 1 . . . . 65 ALA N . 17744 1 131 . 1 1 46 46 TRP CZ2 C 13 114.2 0 . 1 . . . . 67 TRP CZ2 . 17744 1 132 . 1 1 46 46 TRP CZ3 C 13 122.1 0 . 1 . . . . 67 TRP CZ3 . 17744 1 133 . 1 1 46 46 TRP CH2 C 13 123.3 0 . 1 . . . . 67 TRP CH2 . 17744 1 134 . 1 1 47 47 TRP CA C 13 60.828 0.098 . 1 . . . . 68 TRP CA . 17744 1 135 . 1 1 47 47 TRP CB C 13 27.249 0.028 . 1 . . . . 68 TRP CB . 17744 1 136 . 1 1 47 47 TRP CG C 13 113.425 0 . 1 . . . . 68 TRP CG . 17744 1 137 . 1 1 47 47 TRP CD1 C 13 126.2 0 . 1 . . . . 68 TRP CD1 . 17744 1 138 . 1 1 47 47 TRP CE2 C 13 138.548 0 . 1 . . . . 68 TRP CE2 . 17744 1 139 . 1 1 47 47 TRP CZ2 C 13 113.5 0 . 1 . . . . 68 TRP CZ2 . 17744 1 140 . 1 1 47 47 TRP N N 15 118.202 0.002 . 1 . . . . 68 TRP N . 17744 1 141 . 1 1 48 48 SER C C 13 175.714 0 . 1 . . . . 69 SER C . 17744 1 142 . 1 1 48 48 SER CA C 13 62.722 0.114 . 1 . . . . 69 SER CA . 17744 1 143 . 1 1 48 48 SER CB C 13 63.605 0.101 . 1 . . . . 69 SER CB . 17744 1 144 . 1 1 48 48 SER N N 15 121.697 0.075 . 1 . . . . 69 SER N . 17744 1 145 . 1 1 49 49 VAL CA C 13 65.992 0.056 . 1 . . . . 70 VAL CA . 17744 1 146 . 1 1 49 49 VAL CB C 13 31.657 0 . 1 . . . . 70 VAL CB . 17744 1 147 . 1 1 49 49 VAL CG1 C 13 20.224 0 . 1 . . . . 70 VAL CG1 . 17744 1 148 . 1 1 49 49 VAL N N 15 122.436 0.067 . 1 . . . . 70 VAL N . 17744 1 149 . 1 1 50 50 GLU CA C 13 59.138 0.192 . 1 . . . . 71 GLU CA . 17744 1 150 . 1 1 50 50 GLU CB C 13 30.089 0.051 . 1 . . . . 71 GLU CB . 17744 1 151 . 1 1 50 50 GLU CG C 13 32.118 0.04 . 1 . . . . 71 GLU CG . 17744 1 152 . 1 1 50 50 GLU CD C 13 180.346 0.177 . 1 . . . . 71 GLU CD . 17744 1 153 . 1 1 51 51 THR C C 13 176.114 0.073 . 1 . . . . 72 THR C . 17744 1 154 . 1 1 51 51 THR CA C 13 67.453 0.157 . 1 . . . . 72 THR CA . 17744 1 155 . 1 1 51 51 THR CB C 13 68.622 0.118 . 1 . . . . 72 THR CB . 17744 1 156 . 1 1 51 51 THR CG2 C 13 21.678 0 . 1 . . . . 72 THR CG2 . 17744 1 157 . 1 1 52 52 ALA C C 13 176.169 0.169 . 1 . . . . 73 ALA C . 17744 1 158 . 1 1 52 52 ALA CA C 13 55.006 0.133 . 1 . . . . 73 ALA CA . 17744 1 159 . 1 1 52 52 ALA CB C 13 18.218 0.105 . 1 . . . . 73 ALA CB . 17744 1 160 . 1 1 52 52 ALA N N 15 122.332 0.001 . 1 . . . . 73 ALA N . 17744 1 161 . 1 1 53 53 THR C C 13 177.588 0.066 . 1 . . . . 74 THR C . 17744 1 162 . 1 1 53 53 THR CA C 13 61.877 0.151 . 1 . . . . 74 THR CA . 17744 1 163 . 1 1 53 53 THR CB C 13 70.515 0.167 . 1 . . . . 74 THR CB . 17744 1 164 . 1 1 53 53 THR CG2 C 13 20.299 0 . 1 . . . . 74 THR CG2 . 17744 1 165 . 1 1 53 53 THR N N 15 98.895 0.004 . 1 . . . . 74 THR N . 17744 1 166 . 1 1 54 54 THR C C 13 173.437 0.172 . 1 . . . . 75 THR C . 17744 1 167 . 1 1 54 54 THR CA C 13 62.654 0.113 . 1 . . . . 75 THR CA . 17744 1 168 . 1 1 54 54 THR CB C 13 69.092 0.128 . 1 . . . . 75 THR CB . 17744 1 169 . 1 1 54 54 THR CG2 C 13 22.672 0 . 1 . . . . 75 THR CG2 . 17744 1 170 . 1 1 54 54 THR N N 15 113.982 0.319 . 1 . . . . 75 THR N . 17744 1 171 . 1 1 55 55 VAL C C 13 178.216 0 . 1 . . . . 76 VAL C . 17744 1 172 . 1 1 55 55 VAL CA C 13 65.188 0.083 . 1 . . . . 76 VAL CA . 17744 1 173 . 1 1 55 55 VAL CB C 13 30.253 0.065 . 1 . . . . 76 VAL CB . 17744 1 174 . 1 1 55 55 VAL CG1 C 13 22.206 0 . 1 . . . . 76 VAL CG1 . 17744 1 175 . 1 1 55 55 VAL CG2 C 13 20.008 0 . 1 . . . . 76 VAL CG2 . 17744 1 176 . 1 1 55 55 VAL N N 15 117.230 0.135 . 1 . . . . 76 VAL N . 17744 1 177 . 1 1 56 56 GLY C C 13 174.737 0.033 . 1 . . . . 77 GLY C . 17744 1 178 . 1 1 56 56 GLY CA C 13 47.29 0.175 . 1 . . . . 77 GLY CA . 17744 1 179 . 1 1 56 56 GLY N N 15 101.536 0.308 . 1 . . . . 77 GLY N . 17744 1 180 . 1 1 57 57 TYR C C 13 178.291 0.012 . 1 . . . . 78 TYR C . 17744 1 181 . 1 1 57 57 TYR CA C 13 62.326 0.039 . 1 . . . . 78 TYR CA . 17744 1 182 . 1 1 57 57 TYR CB C 13 38.789 0.099 . 1 . . . . 78 TYR CB . 17744 1 183 . 1 1 57 57 TYR CE1 C 13 118.044 0 . 1 . . . . 78 TYR CE1 . 17744 1 184 . 1 1 57 57 TYR CZ C 13 157.917 0 . 1 . . . . 78 TYR CZ . 17744 1 185 . 1 1 57 57 TYR N N 15 115.216 0.218 . 1 . . . . 78 TYR N . 17744 1 186 . 1 1 58 58 GLY C C 13 174.33 0.145 . 1 . . . . 79 GLY C . 17744 1 187 . 1 1 58 58 GLY CA C 13 47.347 0.085 . 1 . . . . 79 GLY CA . 17744 1 188 . 1 1 58 58 GLY N N 15 101.166 0.495 . 1 . . . . 79 GLY N . 17744 1 189 . 1 1 59 59 ASP CA C 13 55.090 0.018 . 1 . . . . 80 ASP CA . 17744 1 190 . 1 1 59 59 ASP CB C 13 37.306 0.12 . 1 . . . . 80 ASP CB . 17744 1 191 . 1 1 59 59 ASP CG C 13 179.695 0.029 . 1 . . . . 80 ASP CG . 17744 1 192 . 1 1 59 59 ASP N N 15 118.437 0.048 . 1 . . . . 80 ASP N . 17744 1 193 . 1 1 60 60 LEU C C 13 174.946 0 . 1 . . . . 81 LEU C . 17744 1 194 . 1 1 60 60 LEU CA C 13 54.645 0.083 . 1 . . . . 81 LEU CA . 17744 1 195 . 1 1 60 60 LEU CB C 13 46.126 0.103 . 1 . . . . 81 LEU CB . 17744 1 196 . 1 1 60 60 LEU CG C 13 27.277 0.129 . 1 . . . . 81 LEU CG . 17744 1 197 . 1 1 60 60 LEU CD1 C 13 25.805 0 . 1 . . . . 81 LEU CD1 . 17744 1 198 . 1 1 60 60 LEU CD2 C 13 24.594 0 . 1 . . . . 81 LEU CD2 . 17744 1 199 . 1 1 62 62 PRO CA C 13 65.224 0.106 . 1 . . . . 83 PRO CA . 17744 1 200 . 1 1 62 62 PRO CB C 13 34.575 0.073 . 1 . . . . 83 PRO CB . 17744 1 201 . 1 1 62 62 PRO CG C 13 26.996 0 . 1 . . . . 83 PRO CG . 17744 1 202 . 1 1 62 62 PRO CD C 13 49.448 0 . 1 . . . . 83 PRO CD . 17744 1 203 . 1 1 63 63 VAL CA C 13 60.842 0.064 . 1 . . . . 84 VAL CA . 17744 1 204 . 1 1 63 63 VAL CB C 13 33.344 0.099 . 1 . . . . 84 VAL CB . 17744 1 205 . 1 1 63 63 VAL CG1 C 13 21.261 0 . 2 . . . . 84 VAL CG1 . 17744 1 206 . 1 1 63 63 VAL CG2 C 13 18.824 0 . 2 . . . . 84 VAL CG2 . 17744 1 207 . 1 1 63 63 VAL N N 15 117.48 0.122 . 1 . . . . 84 VAL N . 17744 1 208 . 1 1 64 64 THR C C 13 174.793 0.072 . 1 . . . . 85 THR C . 17744 1 209 . 1 1 64 64 THR CA C 13 60.900 0.041 . 1 . . . . 85 THR CA . 17744 1 210 . 1 1 64 64 THR CB C 13 71.995 0.088 . 1 . . . . 85 THR CB . 17744 1 211 . 1 1 64 64 THR CG2 C 13 22.084 0 . 1 . . . . 85 THR CG2 . 17744 1 212 . 1 1 64 64 THR N N 15 115.508 0.239 . 1 . . . . 85 THR N . 17744 1 213 . 1 1 65 65 LEU CA C 13 59.068 0.026 . 1 . . . . 86 LEU CA . 17744 1 214 . 1 1 65 65 LEU CB C 13 41.237 0.066 . 1 . . . . 86 LEU CB . 17744 1 215 . 1 1 65 65 LEU N N 15 121.444 0.097 . 1 . . . . 86 LEU N . 17744 1 216 . 1 1 66 66 TRP C C 13 178.382 0.025 . 1 . . . . 87 TRP C . 17744 1 217 . 1 1 66 66 TRP CA C 13 59.474 0.197 . 1 . . . . 87 TRP CA . 17744 1 218 . 1 1 66 66 TRP CB C 13 29.238 0.146 . 1 . . . . 87 TRP CB . 17744 1 219 . 1 1 66 66 TRP CG C 13 109.5 0 . 1 . . . . 87 TRP CG . 17744 1 220 . 1 1 66 66 TRP N N 15 117.716 0.046 . 1 . . . . 87 TRP N . 17744 1 221 . 1 1 67 67 GLY C C 13 176.311 0 . 1 . . . . 88 GLY C . 17744 1 222 . 1 1 67 67 GLY CA C 13 46.528 0.105 . 1 . . . . 88 GLY CA . 17744 1 223 . 1 1 67 67 GLY N N 15 107.937 0.199 . 1 . . . . 88 GLY N . 17744 1 224 . 1 1 68 68 ARG C C 13 178.593 0 . 1 . . . . 89 ARG C . 17744 1 225 . 1 1 68 68 ARG CA C 13 59.624 0.053 . 1 . . . . 89 ARG CA . 17744 1 226 . 1 1 68 68 ARG CB C 13 30.236 0.103 . 1 . . . . 89 ARG CB . 17744 1 227 . 1 1 68 68 ARG CG C 13 27.014 0 . 1 . . . . 89 ARG CG . 17744 1 228 . 1 1 68 68 ARG CD C 13 44.063 0.073 . 1 . . . . 89 ARG CD . 17744 1 229 . 1 1 68 68 ARG N N 15 120.495 0.162 . 1 . . . . 89 ARG N . 17744 1 230 . 1 1 69 69 CYS CA C 13 64.8 0 . 1 . . . . 90 CYS CA . 17744 1 231 . 1 1 69 69 CYS CB C 13 27.01 0 . 1 . . . . 90 CYS CB . 17744 1 232 . 1 1 70 70 VAL CA C 13 66.3 0 . 1 . . . . 91 VAL CA . 17744 1 233 . 1 1 71 71 ALA CA C 13 55.0 0 . 1 . . . . 92 ALA CA . 17744 1 234 . 1 1 71 71 ALA CB C 13 18.77 0 . 1 . . . . 92 ALA CB . 17744 1 235 . 1 1 72 72 VAL CA C 13 66.8 0 . 1 . . . . 93 VAL CA . 17744 1 236 . 1 1 75 75 MET CB C 13 33.25 0 . 1 . . . . 96 MET CB . 17744 1 237 . 1 1 75 75 MET CG C 13 31.97 0 . 1 . . . . 96 MET CG . 17744 1 238 . 1 1 77 77 ALA C C 13 178.441 0.027 . 1 . . . . 98 ALA C . 17744 1 239 . 1 1 77 77 ALA CA C 13 54.203 0.065 . 1 . . . . 98 ALA CA . 17744 1 240 . 1 1 77 77 ALA CB C 13 19.961 0.076 . 1 . . . . 98 ALA CB . 17744 1 241 . 1 1 78 78 GLY C C 13 175.795 0.03 . 1 . . . . 99 GLY C . 17744 1 242 . 1 1 78 78 GLY CA C 13 46.727 0.056 . 1 . . . . 99 GLY CA . 17744 1 243 . 1 1 78 78 GLY N N 15 111.527 0.192 . 1 . . . . 99 GLY N . 17744 1 244 . 1 1 79 79 ILE C C 13 180.840 0.076 . 1 . . . . 100 ILE C . 17744 1 245 . 1 1 79 79 ILE CA C 13 66.275 0.095 . 1 . . . . 100 ILE CA . 17744 1 246 . 1 1 79 79 ILE CB C 13 37.997 0.118 . 1 . . . . 100 ILE CB . 17744 1 247 . 1 1 79 79 ILE CG1 C 13 30.757 0 . 1 . . . . 100 ILE CG1 . 17744 1 248 . 1 1 79 79 ILE CG2 C 13 17.119 0 . 1 . . . . 100 ILE CG2 . 17744 1 249 . 1 1 79 79 ILE CD1 C 13 14.236 0 . 1 . . . . 100 ILE CD1 . 17744 1 250 . 1 1 79 79 ILE N N 15 117.718 0.168 . 1 . . . . 100 ILE N . 17744 1 251 . 1 1 80 80 THR C C 13 177.523 0 . 1 . . . . 101 THR C . 17744 1 252 . 1 1 80 80 THR CA C 13 65.700 0.051 . 1 . . . . 101 THR CA . 17744 1 253 . 1 1 80 80 THR CB C 13 68.589 0.11 . 1 . . . . 101 THR CB . 17744 1 254 . 1 1 80 80 THR CG2 C 13 22.482 0 . 1 . . . . 101 THR CG2 . 17744 1 255 . 1 1 80 80 THR N N 15 109.810 0.071 . 1 . . . . 101 THR N . 17744 1 256 . 1 1 81 81 SER C C 13 176.068 0.282 . 1 . . . . 102 SER C . 17744 1 257 . 1 1 81 81 SER CA C 13 62.290 0.065 . 1 . . . . 102 SER CA . 17744 1 258 . 1 1 81 81 SER CB C 13 63.590 0.031 . 1 . . . . 102 SER CB . 17744 1 259 . 1 1 81 81 SER N N 15 120.812 0.142 . 1 . . . . 102 SER N . 17744 1 260 . 1 1 82 82 PHE CA C 13 57.857 0.109 . 1 . . . . 103 PHE CA . 17744 1 261 . 1 1 82 82 PHE CB C 13 38.685 0.086 . 1 . . . . 103 PHE CB . 17744 1 262 . 1 1 82 82 PHE CG C 13 139.835 0.093 . 1 . . . . 103 PHE CG . 17744 1 263 . 1 1 82 82 PHE CD1 C 13 131.972 0 . 1 . . . . 103 PHE CD1 . 17744 1 264 . 1 1 82 82 PHE CZ C 13 128.244 0 . 1 . . . . 103 PHE CZ . 17744 1 265 . 1 1 83 83 GLY C C 13 174.911 0.061 . 1 . . . . 104 GLY C . 17744 1 266 . 1 1 83 83 GLY CA C 13 47.774 0.063 . 1 . . . . 104 GLY CA . 17744 1 267 . 1 1 84 84 LEU CA C 13 58.942 0.013 . 1 . . . . 105 LEU CA . 17744 1 268 . 1 1 84 84 LEU CB C 13 42.728 0.011 . 1 . . . . 105 LEU CB . 17744 1 269 . 1 1 84 84 LEU N N 15 119.611 0.112 . 1 . . . . 105 LEU N . 17744 1 270 . 1 1 86 86 THR CA C 13 67.424 0.03 . 1 . . . . 107 THR CA . 17744 1 271 . 1 1 86 86 THR CB C 13 68.709 0 . 1 . . . . 107 THR CB . 17744 1 272 . 1 1 87 87 ALA CA C 13 55.163 0.04 . 1 . . . . 108 ALA CA . 17744 1 273 . 1 1 87 87 ALA CB C 13 18.562 0 . 1 . . . . 108 ALA CB . 17744 1 274 . 1 1 88 88 ALA CA C 13 54.744 0.004 . 1 . . . . 109 ALA CA . 17744 1 275 . 1 1 88 88 ALA CB C 13 18.530 0 . 1 . . . . 109 ALA CB . 17744 1 276 . 1 1 90 90 ALA CA C 13 55.691 0 . 1 . . . . 111 ALA CA . 17744 1 277 . 1 1 90 90 ALA CB C 13 18.377 0 . 1 . . . . 111 ALA CB . 17744 1 278 . 1 1 91 91 THR CA C 13 67.047 0 . 1 . . . . 112 THR CA . 17744 1 279 . 1 1 91 91 THR CB C 13 68.553 0.111 . 1 . . . . 112 THR CB . 17744 1 280 . 1 1 92 92 TRP CB C 13 29.471 0 . 1 . . . . 113 TRP CB . 17744 1 281 . 1 1 92 92 TRP CG C 13 114.000 0 . 1 . . . . 113 TRP CG . 17744 1 282 . 1 1 93 93 PHE CB C 13 40.2 0.086 . 1 . . . . 114 PHE CB . 17744 1 283 . 1 1 93 93 PHE CE1 C 13 130.0 0 . 3 . . . . 114 PHE CE1 . 17744 1 284 . 1 1 93 93 PHE CZ C 13 128.805 0.093 . 1 . . . . 114 PHE CZ . 17744 1 285 . 1 1 94 94 VAL C C 13 178.638 0.019 . 1 . . . . 115 VAL C . 17744 1 286 . 1 1 94 94 VAL CA C 13 67.367 0.045 . 1 . . . . 115 VAL CA . 17744 1 287 . 1 1 94 94 VAL CB C 13 31.853 0 . 1 . . . . 115 VAL CB . 17744 1 288 . 1 1 94 94 VAL CG1 C 13 23.757 0 . 1 . . . . 115 VAL CG1 . 17744 1 289 . 1 1 94 94 VAL CG2 C 13 21.856 0 . 1 . . . . 115 VAL CG2 . 17744 1 stop_ save_