data_30662 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30662 _Entry.Title ; Solution NMR Structure Of The Partially Activated MTS Deleted Form MinE Protein (delta10-ngMinE) From Neisseria gonorrheae ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-30 _Entry.Accession_date 2019-08-30 _Entry.Last_release_date 2019-11-15 _Entry.Original_release_date 2019-11-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30662 stop_ 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 M. Cai M. . . . 30662 2 Y. Shen Y. . . . 30662 3 M. Clore M. . . . 30662 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CELL CYCLE' . 30662 'CELL DIVISION' . 30662 MinD . 30662 MinE . 30662 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30662 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 234 30662 '15N chemical shifts' 76 30662 '1H chemical shifts' 149 30662 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-07-05 . original BMRB . 30662 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U6Q . 30662 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30662 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR Structure Of The Partially Activated MTS Deleted Form MinE Protein (delta10-ngMinE) From Neisseria gonorrheae ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 M. Cai M. . . . 30662 1 2 M. Clore M. . . . 30662 1 3 Y. Shen Y. . . . 30662 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30662 _Assembly.ID 1 _Assembly.Name 'Cell division topological specificity factor' _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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30662 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30662 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30662 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KQKTATVARDRLQIIIAQER AQEGQTPDYLPTLRKELMEV LSKYVNVSLDNIRISQEKQD GMDVLELNITLPEQKKVLEH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 11-87' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9963.371 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 11 LYS . 30662 1 2 12 GLN . 30662 1 3 13 LYS . 30662 1 4 14 THR . 30662 1 5 15 ALA . 30662 1 6 16 THR . 30662 1 7 17 VAL . 30662 1 8 18 ALA . 30662 1 9 19 ARG . 30662 1 10 20 ASP . 30662 1 11 21 ARG . 30662 1 12 22 LEU . 30662 1 13 23 GLN . 30662 1 14 24 ILE . 30662 1 15 25 ILE . 30662 1 16 26 ILE . 30662 1 17 27 ALA . 30662 1 18 28 GLN . 30662 1 19 29 GLU . 30662 1 20 30 ARG . 30662 1 21 31 ALA . 30662 1 22 32 GLN . 30662 1 23 33 GLU . 30662 1 24 34 GLY . 30662 1 25 35 GLN . 30662 1 26 36 THR . 30662 1 27 37 PRO . 30662 1 28 38 ASP . 30662 1 29 39 TYR . 30662 1 30 40 LEU . 30662 1 31 41 PRO . 30662 1 32 42 THR . 30662 1 33 43 LEU . 30662 1 34 44 ARG . 30662 1 35 45 LYS . 30662 1 36 46 GLU . 30662 1 37 47 LEU . 30662 1 38 48 MET . 30662 1 39 49 GLU . 30662 1 40 50 VAL . 30662 1 41 51 LEU . 30662 1 42 52 SER . 30662 1 43 53 LYS . 30662 1 44 54 TYR . 30662 1 45 55 VAL . 30662 1 46 56 ASN . 30662 1 47 57 VAL . 30662 1 48 58 SER . 30662 1 49 59 LEU . 30662 1 50 60 ASP . 30662 1 51 61 ASN . 30662 1 52 62 ILE . 30662 1 53 63 ARG . 30662 1 54 64 ILE . 30662 1 55 65 SER . 30662 1 56 66 GLN . 30662 1 57 67 GLU . 30662 1 58 68 LYS . 30662 1 59 69 GLN . 30662 1 60 70 ASP . 30662 1 61 71 GLY . 30662 1 62 72 MET . 30662 1 63 73 ASP . 30662 1 64 74 VAL . 30662 1 65 75 LEU . 30662 1 66 76 GLU . 30662 1 67 77 LEU . 30662 1 68 78 ASN . 30662 1 69 79 ILE . 30662 1 70 80 THR . 30662 1 71 81 LEU . 30662 1 72 82 PRO . 30662 1 73 83 GLU . 30662 1 74 84 GLN . 30662 1 75 85 LYS . 30662 1 76 86 LYS . 30662 1 77 87 VAL . 30662 1 78 88 LEU . 30662 1 79 89 GLU . 30662 1 80 90 HIS . 30662 1 81 91 HIS . 30662 1 82 92 HIS . 30662 1 83 93 HIS . 30662 1 84 94 HIS . 30662 1 85 95 HIS . 30662 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 . LYS 1 1 30662 1 . GLN 2 2 30662 1 . LYS 3 3 30662 1 . THR 4 4 30662 1 . ALA 5 5 30662 1 . THR 6 6 30662 1 . VAL 7 7 30662 1 . ALA 8 8 30662 1 . ARG 9 9 30662 1 . ASP 10 10 30662 1 . ARG 11 11 30662 1 . LEU 12 12 30662 1 . GLN 13 13 30662 1 . ILE 14 14 30662 1 . ILE 15 15 30662 1 . ILE 16 16 30662 1 . ALA 17 17 30662 1 . GLN 18 18 30662 1 . GLU 19 19 30662 1 . ARG 20 20 30662 1 . ALA 21 21 30662 1 . GLN 22 22 30662 1 . GLU 23 23 30662 1 . GLY 24 24 30662 1 . GLN 25 25 30662 1 . THR 26 26 30662 1 . PRO 27 27 30662 1 . ASP 28 28 30662 1 . TYR 29 29 30662 1 . LEU 30 30 30662 1 . PRO 31 31 30662 1 . THR 32 32 30662 1 . LEU 33 33 30662 1 . ARG 34 34 30662 1 . LYS 35 35 30662 1 . GLU 36 36 30662 1 . LEU 37 37 30662 1 . MET 38 38 30662 1 . GLU 39 39 30662 1 . VAL 40 40 30662 1 . LEU 41 41 30662 1 . SER 42 42 30662 1 . LYS 43 43 30662 1 . TYR 44 44 30662 1 . VAL 45 45 30662 1 . ASN 46 46 30662 1 . VAL 47 47 30662 1 . SER 48 48 30662 1 . LEU 49 49 30662 1 . ASP 50 50 30662 1 . ASN 51 51 30662 1 . ILE 52 52 30662 1 . ARG 53 53 30662 1 . ILE 54 54 30662 1 . SER 55 55 30662 1 . GLN 56 56 30662 1 . GLU 57 57 30662 1 . LYS 58 58 30662 1 . GLN 59 59 30662 1 . ASP 60 60 30662 1 . GLY 61 61 30662 1 . MET 62 62 30662 1 . ASP 63 63 30662 1 . VAL 64 64 30662 1 . LEU 65 65 30662 1 . GLU 66 66 30662 1 . LEU 67 67 30662 1 . ASN 68 68 30662 1 . ILE 69 69 30662 1 . THR 70 70 30662 1 . LEU 71 71 30662 1 . PRO 72 72 30662 1 . GLU 73 73 30662 1 . GLN 74 74 30662 1 . LYS 75 75 30662 1 . LYS 76 76 30662 1 . VAL 77 77 30662 1 . LEU 78 78 30662 1 . GLU 79 79 30662 1 . HIS 80 80 30662 1 . HIS 81 81 30662 1 . HIS 82 82 30662 1 . HIS 83 83 30662 1 . HIS 84 84 30662 1 . HIS 85 85 30662 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 30662 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 485 organism . 'Neisseria gonorrhoeae' 'Neisseria gonorrhoeae' . . Bacteria . Neisseria gonorrhoeae . . . . . . . . . . . minE . 30662 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 30662 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30662 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30662 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM U-13C/15N MinE-d10, 25 mM potassium phosphate, 0.5 mM EDTA, 0.1 mM benzamidine chloride, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MinE-d10 '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30662 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30662 1 3 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30662 1 4 'benzamidine chloride' 'natural abundance' . . . . . . 0.1 . . mM . . . . 30662 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30662 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM U-13C/15N MinE-wt, 25 mM potassium phosphate, 0.5 mM EDTA, 0.1 mM benzamidine chloride, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MinE-wt '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30662 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30662 2 3 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30662 2 4 'benzamidine chloride' 'natural abundance' . . . . . . 0.1 . . mM . . . . 30662 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30662 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM U-2H/15N MinE-d10-RDC, 1.0 mM U-2H/15N MinE-d10-CPMG, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MinE-d10-RDC '[U-2H; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30662 3 2 MinE-d10-CPMG '[U-2H; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30662 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30662 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM U-2H/15N MinE-wt-RDC, 1.0 mM U-2H/15N MinE-d10-CPMG, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MinE-d10-CPMG '[U-2H; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30662 4 2 MinE-wt-RDC '[U-2H; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30662 4 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 30662 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 30662 1 pH 6.5 . pH 30662 1 pressure 1 . bar 30662 1 temperature 298 . K 30662 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30662 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 30662 2 pH 6.5 . pH 30662 2 pressure 1 . bar 30662 2 temperature 298 . K 30662 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30662 _Software.ID 1 _Software.Type . _Software.Name PIPP _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 30662 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30662 1 . 'peak picking' 30662 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30662 _Software.ID 2 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30662 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30662 2 . 'structure calculation' 30662 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30662 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30662 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30662 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30662 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30662 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30662 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _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 30662 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 500 . . . 30662 1 2 NMR_spectrometer_2 Bruker AVANCE . 600 . . . 30662 1 3 NMR_spectrometer_3 Bruker AVANCE . 800 . . . 30662 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 30662 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 4 '3D HBHA(CBCACO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 6 '3D HBHA(CBCACO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 7 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 8 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 9 'HSQC IPAP' no . . . . . . . . . . 3 $sample_3 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 10 'HSQC IPAP' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 11 'HSQC IPAP' no . . . . . . . . . . 4 $sample_4 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 12 'HSQC IPAP' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30662 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30662 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30662 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30662 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30662 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30662 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 30662 1 2 '3D HNCACB' . . . 30662 1 3 '3D HNCO' . . . 30662 1 4 '3D HBHA(CBCACO)NH' . . . 30662 1 5 '3D CBCA(CO)NH' . . . 30662 1 6 '3D HBHA(CBCACO)NH' . . . 30662 1 7 '3D HNCO' . . . 30662 1 8 '3D HNCACB' . . . 30662 1 9 'HSQC IPAP' . . . 30662 1 10 'HSQC IPAP' . . . 30662 1 11 'HSQC IPAP' . . . 30662 1 12 'HSQC IPAP' . . . 30662 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLN HA H 1 4.298 . . . . . . . A 12 GLN HA . 30662 1 2 . 1 . 1 2 2 GLN C C 13 175.509 . . . . . . . A 12 GLN C . 30662 1 3 . 1 . 1 2 2 GLN CA C 13 55.877 . . . . . . . A 12 GLN CA . 30662 1 4 . 1 . 1 2 2 GLN CB C 13 29.576 . . . . . . . A 12 GLN CB . 30662 1 5 . 1 . 1 3 3 LYS H H 1 8.592 . . . . . . . A 13 LYS H . 30662 1 6 . 1 . 1 3 3 LYS HA H 1 4.271 . . . . . . . A 13 LYS HA . 30662 1 7 . 1 . 1 3 3 LYS C C 13 176.515 . . . . . . . A 13 LYS C . 30662 1 8 . 1 . 1 3 3 LYS CA C 13 56.501 . . . . . . . A 13 LYS CA . 30662 1 9 . 1 . 1 3 3 LYS CB C 13 33.186 . . . . . . . A 13 LYS CB . 30662 1 10 . 1 . 1 3 3 LYS N N 15 124.101 . . . . . . . A 13 LYS N . 30662 1 11 . 1 . 1 4 4 THR H H 1 8.215 . . . . . . . A 14 THR H . 30662 1 12 . 1 . 1 4 4 THR HA H 1 4.224 . . . . . . . A 14 THR HA . 30662 1 13 . 1 . 1 4 4 THR C C 13 174.035 . . . . . . . A 14 THR C . 30662 1 14 . 1 . 1 4 4 THR CA C 13 61.689 . . . . . . . A 14 THR CA . 30662 1 15 . 1 . 1 4 4 THR CB C 13 69.968 . . . . . . . A 14 THR CB . 30662 1 16 . 1 . 1 4 4 THR N N 15 116.260 . . . . . . . A 14 THR N . 30662 1 17 . 1 . 1 5 5 ALA H H 1 8.414 . . . . . . . A 15 ALA H . 30662 1 18 . 1 . 1 5 5 ALA HA H 1 4.311 . . . . . . . A 15 ALA HA . 30662 1 19 . 1 . 1 5 5 ALA C C 13 177.620 . . . . . . . A 15 ALA C . 30662 1 20 . 1 . 1 5 5 ALA CA C 13 52.545 . . . . . . . A 15 ALA CA . 30662 1 21 . 1 . 1 5 5 ALA CB C 13 19.396 . . . . . . . A 15 ALA CB . 30662 1 22 . 1 . 1 5 5 ALA N N 15 126.744 . . . . . . . A 15 ALA N . 30662 1 23 . 1 . 1 6 6 THR H H 1 8.216 . . . . . . . A 16 THR H . 30662 1 24 . 1 . 1 6 6 THR HA H 1 4.226 . . . . . . . A 16 THR HA . 30662 1 25 . 1 . 1 6 6 THR C C 13 174.316 . . . . . . . A 16 THR C . 30662 1 26 . 1 . 1 6 6 THR CA C 13 61.526 . . . . . . . A 16 THR CA . 30662 1 27 . 1 . 1 6 6 THR CB C 13 69.944 . . . . . . . A 16 THR CB . 30662 1 28 . 1 . 1 6 6 THR N N 15 114.507 . . . . . . . A 16 THR N . 30662 1 29 . 1 . 1 7 7 VAL H H 1 8.141 . . . . . . . A 17 VAL H . 30662 1 30 . 1 . 1 7 7 VAL HA H 1 4.041 . . . . . . . A 17 VAL HA . 30662 1 31 . 1 . 1 7 7 VAL C C 13 175.372 . . . . . . . A 17 VAL C . 30662 1 32 . 1 . 1 7 7 VAL CA C 13 62.105 . . . . . . . A 17 VAL CA . 30662 1 33 . 1 . 1 7 7 VAL CB C 13 32.897 . . . . . . . A 17 VAL CB . 30662 1 34 . 1 . 1 7 7 VAL N N 15 122.647 . . . . . . . A 17 VAL N . 30662 1 35 . 1 . 1 8 8 ALA H H 1 8.434 . . . . . . . A 18 ALA H . 30662 1 36 . 1 . 1 8 8 ALA C C 13 176.843 . . . . . . . A 18 ALA C . 30662 1 37 . 1 . 1 8 8 ALA CA C 13 52.550 . . . . . . . A 18 ALA CA . 30662 1 38 . 1 . 1 8 8 ALA CB C 13 19.032 . . . . . . . A 18 ALA CB . 30662 1 39 . 1 . 1 8 8 ALA N N 15 128.712 . . . . . . . A 18 ALA N . 30662 1 40 . 1 . 1 9 9 ARG H H 1 8.133 . . . . . . . A 19 ARG H . 30662 1 41 . 1 . 1 9 9 ARG HA H 1 4.356 . . . . . . . A 19 ARG HA . 30662 1 42 . 1 . 1 9 9 ARG C C 13 174.643 . . . . . . . A 19 ARG C . 30662 1 43 . 1 . 1 9 9 ARG CA C 13 54.692 . . . . . . . A 19 ARG CA . 30662 1 44 . 1 . 1 9 9 ARG CB C 13 32.233 . . . . . . . A 19 ARG CB . 30662 1 45 . 1 . 1 9 9 ARG N N 15 120.325 . . . . . . . A 19 ARG N . 30662 1 46 . 1 . 1 10 10 ASP H H 1 8.338 . . . . . . . A 20 ASP H . 30662 1 47 . 1 . 1 10 10 ASP HA H 1 4.972 . . . . . . . A 20 ASP HA . 30662 1 48 . 1 . 1 10 10 ASP C C 13 175.606 . . . . . . . A 20 ASP C . 30662 1 49 . 1 . 1 10 10 ASP CA C 13 54.568 . . . . . . . A 20 ASP CA . 30662 1 50 . 1 . 1 10 10 ASP CB C 13 41.775 . . . . . . . A 20 ASP CB . 30662 1 51 . 1 . 1 10 10 ASP N N 15 121.047 . . . . . . . A 20 ASP N . 30662 1 52 . 1 . 1 11 11 ARG H H 1 8.658 . . . . . . . A 21 ARG H . 30662 1 53 . 1 . 1 11 11 ARG HA H 1 5.094 . . . . . . . A 21 ARG HA . 30662 1 54 . 1 . 1 11 11 ARG C C 13 174.141 . . . . . . . A 21 ARG C . 30662 1 55 . 1 . 1 11 11 ARG CA C 13 55.321 . . . . . . . A 21 ARG CA . 30662 1 56 . 1 . 1 11 11 ARG CB C 13 34.126 . . . . . . . A 21 ARG CB . 30662 1 57 . 1 . 1 11 11 ARG N N 15 119.940 . . . . . . . A 21 ARG N . 30662 1 58 . 1 . 1 12 12 LEU H H 1 8.744 . . . . . . . A 22 LEU H . 30662 1 59 . 1 . 1 12 12 LEU HA H 1 5.347 . . . . . . . A 22 LEU HA . 30662 1 60 . 1 . 1 12 12 LEU C C 13 174.879 . . . . . . . A 22 LEU C . 30662 1 61 . 1 . 1 12 12 LEU CA C 13 53.468 . . . . . . . A 22 LEU CA . 30662 1 62 . 1 . 1 12 12 LEU CB C 13 47.055 . . . . . . . A 22 LEU CB . 30662 1 63 . 1 . 1 12 12 LEU N N 15 120.544 . . . . . . . A 22 LEU N . 30662 1 64 . 1 . 1 13 13 GLN H H 1 9.369 . . . . . . . A 23 GLN H . 30662 1 65 . 1 . 1 13 13 GLN HA H 1 5.182 . . . . . . . A 23 GLN HA . 30662 1 66 . 1 . 1 13 13 GLN C C 13 173.925 . . . . . . . A 23 GLN C . 30662 1 67 . 1 . 1 13 13 GLN CA C 13 54.594 . . . . . . . A 23 GLN CA . 30662 1 68 . 1 . 1 13 13 GLN CB C 13 32.894 . . . . . . . A 23 GLN CB . 30662 1 69 . 1 . 1 13 13 GLN N N 15 126.312 . . . . . . . A 23 GLN N . 30662 1 70 . 1 . 1 14 14 ILE H H 1 9.151 . . . . . . . A 24 ILE H . 30662 1 71 . 1 . 1 14 14 ILE HA H 1 5.196 . . . . . . . A 24 ILE HA . 30662 1 72 . 1 . 1 14 14 ILE C C 13 173.988 . . . . . . . A 24 ILE C . 30662 1 73 . 1 . 1 14 14 ILE CA C 13 59.844 . . . . . . . A 24 ILE CA . 30662 1 74 . 1 . 1 14 14 ILE CB C 13 41.155 . . . . . . . A 24 ILE CB . 30662 1 75 . 1 . 1 14 14 ILE N N 15 125.888 . . . . . . . A 24 ILE N . 30662 1 76 . 1 . 1 15 15 ILE H H 1 9.522 . . . . . . . A 25 ILE H . 30662 1 77 . 1 . 1 15 15 ILE HA H 1 4.907 . . . . . . . A 25 ILE HA . 30662 1 78 . 1 . 1 15 15 ILE C C 13 175.128 . . . . . . . A 25 ILE C . 30662 1 79 . 1 . 1 15 15 ILE CA C 13 59.802 . . . . . . . A 25 ILE CA . 30662 1 80 . 1 . 1 15 15 ILE CB C 13 41.208 . . . . . . . A 25 ILE CB . 30662 1 81 . 1 . 1 15 15 ILE N N 15 128.345 . . . . . . . A 25 ILE N . 30662 1 82 . 1 . 1 16 16 ILE H H 1 9.467 . . . . . . . A 26 ILE H . 30662 1 83 . 1 . 1 16 16 ILE HA H 1 4.768 . . . . . . . A 26 ILE HA . 30662 1 84 . 1 . 1 16 16 ILE C C 13 173.122 . . . . . . . A 26 ILE C . 30662 1 85 . 1 . 1 16 16 ILE CA C 13 60.383 . . . . . . . A 26 ILE CA . 30662 1 86 . 1 . 1 16 16 ILE CB C 13 40.017 . . . . . . . A 26 ILE CB . 30662 1 87 . 1 . 1 16 16 ILE N N 15 126.259 . . . . . . . A 26 ILE N . 30662 1 88 . 1 . 1 17 17 ALA H H 1 9.400 . . . . . . . A 27 ALA H . 30662 1 89 . 1 . 1 17 17 ALA HA H 1 5.576 . . . . . . . A 27 ALA HA . 30662 1 90 . 1 . 1 17 17 ALA C C 13 175.720 . . . . . . . A 27 ALA C . 30662 1 91 . 1 . 1 17 17 ALA CA C 13 50.025 . . . . . . . A 27 ALA CA . 30662 1 92 . 1 . 1 17 17 ALA CB C 13 22.757 . . . . . . . A 27 ALA CB . 30662 1 93 . 1 . 1 17 17 ALA N N 15 129.150 . . . . . . . A 27 ALA N . 30662 1 94 . 1 . 1 18 18 GLN H H 1 9.154 . . . . . . . A 28 GLN H . 30662 1 95 . 1 . 1 18 18 GLN C C 13 174.122 . . . . . . . A 28 GLN C . 30662 1 96 . 1 . 1 18 18 GLN CA C 13 54.595 . . . . . . . A 28 GLN CA . 30662 1 97 . 1 . 1 18 18 GLN CB C 13 33.419 . . . . . . . A 28 GLN CB . 30662 1 98 . 1 . 1 18 18 GLN N N 15 122.723 . . . . . . . A 28 GLN N . 30662 1 99 . 1 . 1 19 19 GLU H H 1 8.943 . . . . . . . A 29 GLU H . 30662 1 100 . 1 . 1 19 19 GLU C C 13 174.785 . . . . . . . A 29 GLU C . 30662 1 101 . 1 . 1 19 19 GLU CA C 13 55.559 . . . . . . . A 29 GLU CA . 30662 1 102 . 1 . 1 19 19 GLU CB C 13 32.392 . . . . . . . A 29 GLU CB . 30662 1 103 . 1 . 1 19 19 GLU N N 15 129.761 . . . . . . . A 29 GLU N . 30662 1 104 . 1 . 1 20 20 ARG H H 1 8.479 . . . . . . . A 30 ARG H . 30662 1 105 . 1 . 1 20 20 ARG HA H 1 4.819 . . . . . . . A 30 ARG HA . 30662 1 106 . 1 . 1 20 20 ARG C C 13 175.538 . . . . . . . A 30 ARG C . 30662 1 107 . 1 . 1 20 20 ARG CA C 13 54.436 . . . . . . . A 30 ARG CA . 30662 1 108 . 1 . 1 20 20 ARG CB C 13 32.855 . . . . . . . A 30 ARG CB . 30662 1 109 . 1 . 1 20 20 ARG N N 15 124.311 . . . . . . . A 30 ARG N . 30662 1 110 . 1 . 1 21 21 ALA H H 1 8.764 . . . . . . . A 31 ALA H . 30662 1 111 . 1 . 1 21 21 ALA HA H 1 4.144 . . . . . . . A 31 ALA HA . 30662 1 112 . 1 . 1 21 21 ALA C C 13 178.746 . . . . . . . A 31 ALA C . 30662 1 113 . 1 . 1 21 21 ALA CA C 13 52.567 . . . . . . . A 31 ALA CA . 30662 1 114 . 1 . 1 21 21 ALA CB C 13 19.286 . . . . . . . A 31 ALA CB . 30662 1 115 . 1 . 1 21 21 ALA N N 15 127.076 . . . . . . . A 31 ALA N . 30662 1 116 . 1 . 1 22 22 GLN H H 1 8.776 . . . . . . . A 32 GLN H . 30662 1 117 . 1 . 1 22 22 GLN HA H 1 4.111 . . . . . . . A 32 GLN HA . 30662 1 118 . 1 . 1 22 22 GLN C C 13 176.510 . . . . . . . A 32 GLN C . 30662 1 119 . 1 . 1 22 22 GLN CA C 13 57.162 . . . . . . . A 32 GLN CA . 30662 1 120 . 1 . 1 22 22 GLN CB C 13 29.230 . . . . . . . A 32 GLN CB . 30662 1 121 . 1 . 1 22 22 GLN N N 15 121.120 . . . . . . . A 32 GLN N . 30662 1 122 . 1 . 1 23 23 GLU H H 1 8.697 . . . . . . . A 33 GLU H . 30662 1 123 . 1 . 1 23 23 GLU HA H 1 4.162 . . . . . . . A 33 GLU HA . 30662 1 124 . 1 . 1 23 23 GLU C C 13 176.893 . . . . . . . A 33 GLU C . 30662 1 125 . 1 . 1 23 23 GLU CA C 13 57.145 . . . . . . . A 33 GLU CA . 30662 1 126 . 1 . 1 23 23 GLU CB C 13 29.358 . . . . . . . A 33 GLU CB . 30662 1 127 . 1 . 1 23 23 GLU N N 15 119.139 . . . . . . . A 33 GLU N . 30662 1 128 . 1 . 1 24 24 GLY H H 1 7.999 . . . . . . . A 34 GLY H . 30662 1 129 . 1 . 1 24 24 GLY HA2 H 1 3.994 . . . . . . . A 34 GLY HA2 . 30662 1 130 . 1 . 1 24 24 GLY C C 13 174.318 . . . . . . . A 34 GLY C . 30662 1 131 . 1 . 1 24 24 GLY CA C 13 45.567 . . . . . . . A 34 GLY CA . 30662 1 132 . 1 . 1 24 24 GLY N N 15 108.148 . . . . . . . A 34 GLY N . 30662 1 133 . 1 . 1 25 25 GLN H H 1 8.350 . . . . . . . A 35 GLN H . 30662 1 134 . 1 . 1 25 25 GLN HA H 1 4.347 . . . . . . . A 35 GLN HA . 30662 1 135 . 1 . 1 25 25 GLN C C 13 175.865 . . . . . . . A 35 GLN C . 30662 1 136 . 1 . 1 25 25 GLN CA C 13 55.774 . . . . . . . A 35 GLN CA . 30662 1 137 . 1 . 1 25 25 GLN CB C 13 29.620 . . . . . . . A 35 GLN CB . 30662 1 138 . 1 . 1 25 25 GLN N N 15 117.186 . . . . . . . A 35 GLN N . 30662 1 139 . 1 . 1 26 26 THR H H 1 8.036 . . . . . . . A 36 THR H . 30662 1 140 . 1 . 1 26 26 THR CA C 13 60.698 . . . . . . . A 36 THR CA . 30662 1 141 . 1 . 1 26 26 THR CB C 13 69.784 . . . . . . . A 36 THR CB . 30662 1 142 . 1 . 1 26 26 THR N N 15 118.657 . . . . . . . A 36 THR N . 30662 1 143 . 1 . 1 27 27 PRO HA H 1 4.095 . . . . . . . A 37 PRO HA . 30662 1 144 . 1 . 1 27 27 PRO C C 13 173.469 . . . . . . . A 37 PRO C . 30662 1 145 . 1 . 1 27 27 PRO CA C 13 62.790 . . . . . . . A 37 PRO CA . 30662 1 146 . 1 . 1 27 27 PRO CB C 13 32.133 . . . . . . . A 37 PRO CB . 30662 1 147 . 1 . 1 28 28 ASP H H 1 7.952 . . . . . . . A 38 ASP H . 30662 1 148 . 1 . 1 28 28 ASP HA H 1 4.356 . . . . . . . A 38 ASP HA . 30662 1 149 . 1 . 1 28 28 ASP C C 13 177.555 . . . . . . . A 38 ASP C . 30662 1 150 . 1 . 1 28 28 ASP CA C 13 53.321 . . . . . . . A 38 ASP CA . 30662 1 151 . 1 . 1 28 28 ASP CB C 13 40.631 . . . . . . . A 38 ASP CB . 30662 1 152 . 1 . 1 28 28 ASP N N 15 116.903 . . . . . . . A 38 ASP N . 30662 1 153 . 1 . 1 29 29 TYR H H 1 9.754 . . . . . . . A 39 TYR H . 30662 1 154 . 1 . 1 29 29 TYR HA H 1 4.190 . . . . . . . A 39 TYR HA . 30662 1 155 . 1 . 1 29 29 TYR C C 13 176.686 . . . . . . . A 39 TYR C . 30662 1 156 . 1 . 1 29 29 TYR CA C 13 60.081 . . . . . . . A 39 TYR CA . 30662 1 157 . 1 . 1 29 29 TYR CB C 13 39.230 . . . . . . . A 39 TYR CB . 30662 1 158 . 1 . 1 29 29 TYR N N 15 126.370 . . . . . . . A 39 TYR N . 30662 1 159 . 1 . 1 30 30 LEU H H 1 8.569 . . . . . . . A 40 LEU H . 30662 1 160 . 1 . 1 30 30 LEU CA C 13 61.060 . . . . . . . A 40 LEU CA . 30662 1 161 . 1 . 1 30 30 LEU CB C 13 38.329 . . . . . . . A 40 LEU CB . 30662 1 162 . 1 . 1 30 30 LEU N N 15 121.934 . . . . . . . A 40 LEU N . 30662 1 163 . 1 . 1 31 31 PRO HA H 1 4.072 . . . . . . . A 41 PRO HA . 30662 1 164 . 1 . 1 31 31 PRO C C 13 179.952 . . . . . . . A 41 PRO C . 30662 1 165 . 1 . 1 31 31 PRO CA C 13 66.796 . . . . . . . A 41 PRO CA . 30662 1 166 . 1 . 1 31 31 PRO CB C 13 30.927 . . . . . . . A 41 PRO CB . 30662 1 167 . 1 . 1 32 32 THR H H 1 7.340 . . . . . . . A 42 THR H . 30662 1 168 . 1 . 1 32 32 THR HA H 1 4.008 . . . . . . . A 42 THR HA . 30662 1 169 . 1 . 1 32 32 THR C C 13 176.376 . . . . . . . A 42 THR C . 30662 1 170 . 1 . 1 32 32 THR CA C 13 66.180 . . . . . . . A 42 THR CA . 30662 1 171 . 1 . 1 32 32 THR CB C 13 68.829 . . . . . . . A 42 THR CB . 30662 1 172 . 1 . 1 32 32 THR N N 15 114.305 . . . . . . . A 42 THR N . 30662 1 173 . 1 . 1 33 33 LEU H H 1 8.429 . . . . . . . A 43 LEU H . 30662 1 174 . 1 . 1 33 33 LEU HA H 1 3.766 . . . . . . . A 43 LEU HA . 30662 1 175 . 1 . 1 33 33 LEU C C 13 177.885 . . . . . . . A 43 LEU C . 30662 1 176 . 1 . 1 33 33 LEU CA C 13 57.775 . . . . . . . A 43 LEU CA . 30662 1 177 . 1 . 1 33 33 LEU CB C 13 41.283 . . . . . . . A 43 LEU CB . 30662 1 178 . 1 . 1 33 33 LEU N N 15 121.457 . . . . . . . A 43 LEU N . 30662 1 179 . 1 . 1 34 34 ARG H H 1 8.936 . . . . . . . A 44 ARG H . 30662 1 180 . 1 . 1 34 34 ARG HA H 1 3.492 . . . . . . . A 44 ARG HA . 30662 1 181 . 1 . 1 34 34 ARG C C 13 177.047 . . . . . . . A 44 ARG C . 30662 1 182 . 1 . 1 34 34 ARG CA C 13 60.456 . . . . . . . A 44 ARG CA . 30662 1 183 . 1 . 1 34 34 ARG CB C 13 30.225 . . . . . . . A 44 ARG CB . 30662 1 184 . 1 . 1 34 34 ARG N N 15 120.162 . . . . . . . A 44 ARG N . 30662 1 185 . 1 . 1 35 35 LYS H H 1 7.275 . . . . . . . A 45 LYS H . 30662 1 186 . 1 . 1 35 35 LYS HA H 1 3.841 . . . . . . . A 45 LYS HA . 30662 1 187 . 1 . 1 35 35 LYS C C 13 179.208 . . . . . . . A 45 LYS C . 30662 1 188 . 1 . 1 35 35 LYS CA C 13 59.709 . . . . . . . A 45 LYS CA . 30662 1 189 . 1 . 1 35 35 LYS CB C 13 32.544 . . . . . . . A 45 LYS CB . 30662 1 190 . 1 . 1 35 35 LYS N N 15 117.171 . . . . . . . A 45 LYS N . 30662 1 191 . 1 . 1 36 36 GLU H H 1 7.923 . . . . . . . A 46 GLU H . 30662 1 192 . 1 . 1 36 36 GLU HA H 1 4.057 . . . . . . . A 46 GLU HA . 30662 1 193 . 1 . 1 36 36 GLU C C 13 180.607 . . . . . . . A 46 GLU C . 30662 1 194 . 1 . 1 36 36 GLU CA C 13 54.625 . . . . . . . A 46 GLU CA . 30662 1 195 . 1 . 1 36 36 GLU CB C 13 19.177 . . . . . . . A 46 GLU CB . 30662 1 196 . 1 . 1 36 36 GLU N N 15 120.411 . . . . . . . A 46 GLU N . 30662 1 197 . 1 . 1 37 37 LEU H H 1 8.759 . . . . . . . A 47 LEU H . 30662 1 198 . 1 . 1 37 37 LEU HA H 1 3.892 . . . . . . . A 47 LEU HA . 30662 1 199 . 1 . 1 37 37 LEU C C 13 178.807 . . . . . . . A 47 LEU C . 30662 1 200 . 1 . 1 37 37 LEU CA C 13 57.054 . . . . . . . A 47 LEU CA . 30662 1 201 . 1 . 1 37 37 LEU CB C 13 40.981 . . . . . . . A 47 LEU CB . 30662 1 202 . 1 . 1 37 37 LEU N N 15 118.111 . . . . . . . A 47 LEU N . 30662 1 203 . 1 . 1 38 38 MET H H 1 8.046 . . . . . . . A 48 MET H . 30662 1 204 . 1 . 1 38 38 MET HA H 1 4.098 . . . . . . . A 48 MET HA . 30662 1 205 . 1 . 1 38 38 MET C C 13 179.110 . . . . . . . A 48 MET C . 30662 1 206 . 1 . 1 38 38 MET CA C 13 58.329 . . . . . . . A 48 MET CA . 30662 1 207 . 1 . 1 38 38 MET CB C 13 30.790 . . . . . . . A 48 MET CB . 30662 1 208 . 1 . 1 38 38 MET N N 15 117.910 . . . . . . . A 48 MET N . 30662 1 209 . 1 . 1 39 39 GLU H H 1 7.527 . . . . . . . A 49 GLU H . 30662 1 210 . 1 . 1 39 39 GLU HA H 1 4.010 . . . . . . . A 49 GLU HA . 30662 1 211 . 1 . 1 39 39 GLU C C 13 179.079 . . . . . . . A 49 GLU C . 30662 1 212 . 1 . 1 39 39 GLU CA C 13 59.606 . . . . . . . A 49 GLU CA . 30662 1 213 . 1 . 1 39 39 GLU CB C 13 29.489 . . . . . . . A 49 GLU CB . 30662 1 214 . 1 . 1 39 39 GLU N N 15 119.598 . . . . . . . A 49 GLU N . 30662 1 215 . 1 . 1 40 40 VAL H H 1 7.928 . . . . . . . A 50 VAL H . 30662 1 216 . 1 . 1 40 40 VAL HA H 1 3.764 . . . . . . . A 50 VAL HA . 30662 1 217 . 1 . 1 40 40 VAL C C 13 178.104 . . . . . . . A 50 VAL C . 30662 1 218 . 1 . 1 40 40 VAL CA C 13 66.156 . . . . . . . A 50 VAL CA . 30662 1 219 . 1 . 1 40 40 VAL CB C 13 32.164 . . . . . . . A 50 VAL CB . 30662 1 220 . 1 . 1 40 40 VAL N N 15 119.274 . . . . . . . A 50 VAL N . 30662 1 221 . 1 . 1 41 41 LEU H H 1 8.685 . . . . . . . A 51 LEU H . 30662 1 222 . 1 . 1 41 41 LEU HA H 1 3.797 . . . . . . . A 51 LEU HA . 30662 1 223 . 1 . 1 41 41 LEU C C 13 178.886 . . . . . . . A 51 LEU C . 30662 1 224 . 1 . 1 41 41 LEU CA C 13 58.243 . . . . . . . A 51 LEU CA . 30662 1 225 . 1 . 1 41 41 LEU CB C 13 41.278 . . . . . . . A 51 LEU CB . 30662 1 226 . 1 . 1 41 41 LEU N N 15 119.558 . . . . . . . A 51 LEU N . 30662 1 227 . 1 . 1 42 42 SER H H 1 7.902 . . . . . . . A 52 SER H . 30662 1 228 . 1 . 1 42 42 SER HA H 1 4.278 . . . . . . . A 52 SER HA . 30662 1 229 . 1 . 1 42 42 SER C C 13 176.037 . . . . . . . A 52 SER C . 30662 1 230 . 1 . 1 42 42 SER CA C 13 61.430 . . . . . . . A 52 SER CA . 30662 1 231 . 1 . 1 42 42 SER CB C 13 63.084 . . . . . . . A 52 SER CB . 30662 1 232 . 1 . 1 42 42 SER N N 15 113.275 . . . . . . . A 52 SER N . 30662 1 233 . 1 . 1 43 43 LYS H H 1 7.688 . . . . . . . A 53 LYS H . 30662 1 234 . 1 . 1 43 43 LYS HA H 1 3.919 . . . . . . . A 53 LYS HA . 30662 1 235 . 1 . 1 43 43 LYS C C 13 178.034 . . . . . . . A 53 LYS C . 30662 1 236 . 1 . 1 43 43 LYS CA C 13 58.558 . . . . . . . A 53 LYS CA . 30662 1 237 . 1 . 1 43 43 LYS CB C 13 33.328 . . . . . . . A 53 LYS CB . 30662 1 238 . 1 . 1 43 43 LYS N N 15 118.773 . . . . . . . A 53 LYS N . 30662 1 239 . 1 . 1 44 44 TYR H H 1 8.076 . . . . . . . A 54 TYR H . 30662 1 240 . 1 . 1 44 44 TYR HA H 1 4.565 . . . . . . . A 54 TYR HA . 30662 1 241 . 1 . 1 44 44 TYR C C 13 175.928 . . . . . . . A 54 TYR C . 30662 1 242 . 1 . 1 44 44 TYR CA C 13 59.791 . . . . . . . A 54 TYR CA . 30662 1 243 . 1 . 1 44 44 TYR CB C 13 39.823 . . . . . . . A 54 TYR CB . 30662 1 244 . 1 . 1 44 44 TYR N N 15 113.270 . . . . . . . A 54 TYR N . 30662 1 245 . 1 . 1 45 45 VAL H H 1 7.841 . . . . . . . A 55 VAL H . 30662 1 246 . 1 . 1 45 45 VAL HA H 1 4.053 . . . . . . . A 55 VAL HA . 30662 1 247 . 1 . 1 45 45 VAL C C 13 174.648 . . . . . . . A 55 VAL C . 30662 1 248 . 1 . 1 45 45 VAL CA C 13 61.533 . . . . . . . A 55 VAL CA . 30662 1 249 . 1 . 1 45 45 VAL CB C 13 32.283 . . . . . . . A 55 VAL CB . 30662 1 250 . 1 . 1 45 45 VAL N N 15 117.463 . . . . . . . A 55 VAL N . 30662 1 251 . 1 . 1 46 46 ASN H H 1 7.769 . . . . . . . A 56 ASN H . 30662 1 252 . 1 . 1 46 46 ASN HA H 1 4.508 . . . . . . . A 56 ASN HA . 30662 1 253 . 1 . 1 46 46 ASN C C 13 174.188 . . . . . . . A 56 ASN C . 30662 1 254 . 1 . 1 46 46 ASN CA C 13 53.930 . . . . . . . A 56 ASN CA . 30662 1 255 . 1 . 1 46 46 ASN CB C 13 37.235 . . . . . . . A 56 ASN CB . 30662 1 256 . 1 . 1 46 46 ASN N N 15 117.897 . . . . . . . A 56 ASN N . 30662 1 257 . 1 . 1 47 47 VAL H H 1 7.336 . . . . . . . A 57 VAL H . 30662 1 258 . 1 . 1 47 47 VAL HA H 1 4.344 . . . . . . . A 57 VAL HA . 30662 1 259 . 1 . 1 47 47 VAL C C 13 174.712 . . . . . . . A 57 VAL C . 30662 1 260 . 1 . 1 47 47 VAL CA C 13 59.977 . . . . . . . A 57 VAL CA . 30662 1 261 . 1 . 1 47 47 VAL CB C 13 34.127 . . . . . . . A 57 VAL CB . 30662 1 262 . 1 . 1 47 47 VAL N N 15 114.858 . . . . . . . A 57 VAL N . 30662 1 263 . 1 . 1 48 48 SER H H 1 8.532 . . . . . . . A 58 SER H . 30662 1 264 . 1 . 1 48 48 SER HA H 1 4.729 . . . . . . . A 58 SER HA . 30662 1 265 . 1 . 1 48 48 SER C C 13 172.091 . . . . . . . A 58 SER C . 30662 1 266 . 1 . 1 48 48 SER CA C 13 57.378 . . . . . . . A 58 SER CA . 30662 1 267 . 1 . 1 48 48 SER CB C 13 64.383 . . . . . . . A 58 SER CB . 30662 1 268 . 1 . 1 48 48 SER N N 15 119.254 . . . . . . . A 58 SER N . 30662 1 269 . 1 . 1 49 49 LEU H H 1 8.598 . . . . . . . A 59 LEU H . 30662 1 270 . 1 . 1 49 49 LEU HA H 1 3.902 . . . . . . . A 59 LEU HA . 30662 1 271 . 1 . 1 49 49 LEU C C 13 178.441 . . . . . . . A 59 LEU C . 30662 1 272 . 1 . 1 49 49 LEU CA C 13 57.803 . . . . . . . A 59 LEU CA . 30662 1 273 . 1 . 1 49 49 LEU CB C 13 41.326 . . . . . . . A 59 LEU CB . 30662 1 274 . 1 . 1 49 49 LEU N N 15 123.382 . . . . . . . A 59 LEU N . 30662 1 275 . 1 . 1 50 50 ASP H H 1 8.251 . . . . . . . A 60 ASP H . 30662 1 276 . 1 . 1 50 50 ASP HA H 1 4.339 . . . . . . . A 60 ASP HA . 30662 1 277 . 1 . 1 50 50 ASP C C 13 176.633 . . . . . . . A 60 ASP C . 30662 1 278 . 1 . 1 50 50 ASP CA C 13 55.828 . . . . . . . A 60 ASP CA . 30662 1 279 . 1 . 1 50 50 ASP CB C 13 39.968 . . . . . . . A 60 ASP CB . 30662 1 280 . 1 . 1 50 50 ASP N N 15 115.739 . . . . . . . A 60 ASP N . 30662 1 281 . 1 . 1 51 51 ASN H H 1 7.952 . . . . . . . A 61 ASN H . 30662 1 282 . 1 . 1 51 51 ASN HA H 1 4.782 . . . . . . . A 61 ASN HA . 30662 1 283 . 1 . 1 51 51 ASN C C 13 173.569 . . . . . . . A 61 ASN C . 30662 1 284 . 1 . 1 51 51 ASN CA C 13 53.382 . . . . . . . A 61 ASN CA . 30662 1 285 . 1 . 1 51 51 ASN CB C 13 39.872 . . . . . . . A 61 ASN CB . 30662 1 286 . 1 . 1 51 51 ASN N N 15 116.650 . . . . . . . A 61 ASN N . 30662 1 287 . 1 . 1 52 52 ILE H H 1 7.446 . . . . . . . A 62 ILE H . 30662 1 288 . 1 . 1 52 52 ILE HA H 1 4.372 . . . . . . . A 62 ILE HA . 30662 1 289 . 1 . 1 52 52 ILE C C 13 174.383 . . . . . . . A 62 ILE C . 30662 1 290 . 1 . 1 52 52 ILE CA C 13 61.528 . . . . . . . A 62 ILE CA . 30662 1 291 . 1 . 1 52 52 ILE CB C 13 39.810 . . . . . . . A 62 ILE CB . 30662 1 292 . 1 . 1 52 52 ILE N N 15 119.472 . . . . . . . A 62 ILE N . 30662 1 293 . 1 . 1 53 53 ARG H H 1 8.663 . . . . . . . A 63 ARG H . 30662 1 294 . 1 . 1 53 53 ARG HA H 1 4.562 . . . . . . . A 63 ARG HA . 30662 1 295 . 1 . 1 53 53 ARG C C 13 175.639 . . . . . . . A 63 ARG C . 30662 1 296 . 1 . 1 53 53 ARG CA C 13 55.218 . . . . . . . A 63 ARG CA . 30662 1 297 . 1 . 1 53 53 ARG CB C 13 32.073 . . . . . . . A 63 ARG CB . 30662 1 298 . 1 . 1 53 53 ARG N N 15 127.929 . . . . . . . A 63 ARG N . 30662 1 299 . 1 . 1 54 54 ILE H H 1 8.832 . . . . . . . A 64 ILE H . 30662 1 300 . 1 . 1 54 54 ILE HA H 1 5.040 . . . . . . . A 64 ILE HA . 30662 1 301 . 1 . 1 54 54 ILE C C 13 175.415 . . . . . . . A 64 ILE C . 30662 1 302 . 1 . 1 54 54 ILE CA C 13 60.720 . . . . . . . A 64 ILE CA . 30662 1 303 . 1 . 1 54 54 ILE CB C 13 40.602 . . . . . . . A 64 ILE CB . 30662 1 304 . 1 . 1 54 54 ILE N N 15 126.657 . . . . . . . A 64 ILE N . 30662 1 305 . 1 . 1 55 55 SER H H 1 9.160 . . . . . . . A 65 SER H . 30662 1 306 . 1 . 1 55 55 SER HA H 1 4.430 . . . . . . . A 65 SER HA . 30662 1 307 . 1 . 1 55 55 SER C C 13 175.966 . . . . . . . A 65 SER C . 30662 1 308 . 1 . 1 55 55 SER CA C 13 57.066 . . . . . . . A 65 SER CA . 30662 1 309 . 1 . 1 55 55 SER CB C 13 65.663 . . . . . . . A 65 SER CB . 30662 1 310 . 1 . 1 55 55 SER N N 15 122.756 . . . . . . . A 65 SER N . 30662 1 311 . 1 . 1 56 56 GLN H H 1 8.597 . . . . . . . A 66 GLN H . 30662 1 312 . 1 . 1 56 56 GLN HA H 1 5.366 . . . . . . . A 66 GLN HA . 30662 1 313 . 1 . 1 56 56 GLN C C 13 174.522 . . . . . . . A 66 GLN C . 30662 1 314 . 1 . 1 56 56 GLN CA C 13 55.215 . . . . . . . A 66 GLN CA . 30662 1 315 . 1 . 1 56 56 GLN CB C 13 31.555 . . . . . . . A 66 GLN CB . 30662 1 316 . 1 . 1 56 56 GLN N N 15 123.412 . . . . . . . A 66 GLN N . 30662 1 317 . 1 . 1 57 57 GLU H H 1 8.860 . . . . . . . A 67 GLU H . 30662 1 318 . 1 . 1 57 57 GLU HA H 1 4.671 . . . . . . . A 67 GLU HA . 30662 1 319 . 1 . 1 57 57 GLU C C 13 174.585 . . . . . . . A 67 GLU C . 30662 1 320 . 1 . 1 57 57 GLU CA C 13 54.807 . . . . . . . A 67 GLU CA . 30662 1 321 . 1 . 1 57 57 GLU CB C 13 33.976 . . . . . . . A 67 GLU CB . 30662 1 322 . 1 . 1 57 57 GLU N N 15 123.885 . . . . . . . A 67 GLU N . 30662 1 323 . 1 . 1 58 58 LYS H H 1 8.682 . . . . . . . A 68 LYS H . 30662 1 324 . 1 . 1 58 58 LYS HA H 1 5.059 . . . . . . . A 68 LYS HA . 30662 1 325 . 1 . 1 58 58 LYS C C 13 176.247 . . . . . . . A 68 LYS C . 30662 1 326 . 1 . 1 58 58 LYS CA C 13 55.753 . . . . . . . A 68 LYS CA . 30662 1 327 . 1 . 1 58 58 LYS CB C 13 33.994 . . . . . . . A 68 LYS CB . 30662 1 328 . 1 . 1 58 58 LYS N N 15 123.754 . . . . . . . A 68 LYS N . 30662 1 329 . 1 . 1 59 59 GLN H H 1 8.767 . . . . . . . A 69 GLN H . 30662 1 330 . 1 . 1 59 59 GLN HA H 1 4.514 . . . . . . . A 69 GLN HA . 30662 1 331 . 1 . 1 59 59 GLN C C 13 175.180 . . . . . . . A 69 GLN C . 30662 1 332 . 1 . 1 59 59 GLN CA C 13 54.607 . . . . . . . A 69 GLN CA . 30662 1 333 . 1 . 1 59 59 GLN CB C 13 30.918 . . . . . . . A 69 GLN CB . 30662 1 334 . 1 . 1 59 59 GLN N N 15 124.272 . . . . . . . A 69 GLN N . 30662 1 335 . 1 . 1 60 60 ASP H H 1 9.110 . . . . . . . A 70 ASP H . 30662 1 336 . 1 . 1 60 60 ASP HA H 1 4.206 . . . . . . . A 70 ASP HA . 30662 1 337 . 1 . 1 60 60 ASP C C 13 175.904 . . . . . . . A 70 ASP C . 30662 1 338 . 1 . 1 60 60 ASP CA C 13 55.943 . . . . . . . A 70 ASP CA . 30662 1 339 . 1 . 1 60 60 ASP CB C 13 39.901 . . . . . . . A 70 ASP CB . 30662 1 340 . 1 . 1 60 60 ASP N N 15 124.703 . . . . . . . A 70 ASP N . 30662 1 341 . 1 . 1 61 61 GLY H H 1 8.592 . . . . . . . A 71 GLY H . 30662 1 342 . 1 . 1 61 61 GLY HA2 H 1 3.751 . . . . . . . A 71 GLY HA2 . 30662 1 343 . 1 . 1 61 61 GLY HA3 H 1 4.035 . . . . . . . A 71 GLY HA3 . 30662 1 344 . 1 . 1 61 61 GLY C C 13 173.718 . . . . . . . A 71 GLY C . 30662 1 345 . 1 . 1 61 61 GLY CA C 13 45.668 . . . . . . . A 71 GLY CA . 30662 1 346 . 1 . 1 61 61 GLY N N 15 107.760 . . . . . . . A 71 GLY N . 30662 1 347 . 1 . 1 62 62 MET H H 1 7.976 . . . . . . . A 72 MET H . 30662 1 348 . 1 . 1 62 62 MET HA H 1 4.924 . . . . . . . A 72 MET HA . 30662 1 349 . 1 . 1 62 62 MET C C 13 174.396 . . . . . . . A 72 MET C . 30662 1 350 . 1 . 1 62 62 MET CA C 13 54.697 . . . . . . . A 72 MET CA . 30662 1 351 . 1 . 1 62 62 MET CB C 13 35.534 . . . . . . . A 72 MET CB . 30662 1 352 . 1 . 1 62 62 MET N N 15 119.653 . . . . . . . A 72 MET N . 30662 1 353 . 1 . 1 63 63 ASP H H 1 8.560 . . . . . . . A 73 ASP H . 30662 1 354 . 1 . 1 63 63 ASP HA H 1 5.029 . . . . . . . A 73 ASP HA . 30662 1 355 . 1 . 1 63 63 ASP C C 13 174.680 . . . . . . . A 73 ASP C . 30662 1 356 . 1 . 1 63 63 ASP CA C 13 54.592 . . . . . . . A 73 ASP CA . 30662 1 357 . 1 . 1 63 63 ASP CB C 13 44.002 . . . . . . . A 73 ASP CB . 30662 1 358 . 1 . 1 63 63 ASP N N 15 124.053 . . . . . . . A 73 ASP N . 30662 1 359 . 1 . 1 64 64 VAL H H 1 8.659 . . . . . . . A 74 VAL H . 30662 1 360 . 1 . 1 64 64 VAL HA H 1 4.880 . . . . . . . A 74 VAL HA . 30662 1 361 . 1 . 1 64 64 VAL C C 13 174.502 . . . . . . . A 74 VAL C . 30662 1 362 . 1 . 1 64 64 VAL CA C 13 61.715 . . . . . . . A 74 VAL CA . 30662 1 363 . 1 . 1 64 64 VAL CB C 13 34.985 . . . . . . . A 74 VAL CB . 30662 1 364 . 1 . 1 64 64 VAL N N 15 121.879 . . . . . . . A 74 VAL N . 30662 1 365 . 1 . 1 65 65 LEU H H 1 9.511 . . . . . . . A 75 LEU H . 30662 1 366 . 1 . 1 65 65 LEU HA H 1 5.019 . . . . . . . A 75 LEU HA . 30662 1 367 . 1 . 1 65 65 LEU C C 13 173.406 . . . . . . . A 75 LEU C . 30662 1 368 . 1 . 1 65 65 LEU CA C 13 53.359 . . . . . . . A 75 LEU CA . 30662 1 369 . 1 . 1 65 65 LEU CB C 13 45.737 . . . . . . . A 75 LEU CB . 30662 1 370 . 1 . 1 65 65 LEU N N 15 131.570 . . . . . . . A 75 LEU N . 30662 1 371 . 1 . 1 66 66 GLU H H 1 9.223 . . . . . . . A 76 GLU H . 30662 1 372 . 1 . 1 66 66 GLU HA H 1 5.250 . . . . . . . A 76 GLU HA . 30662 1 373 . 1 . 1 66 66 GLU C C 13 174.700 . . . . . . . A 76 GLU C . 30662 1 374 . 1 . 1 66 66 GLU CA C 13 54.593 . . . . . . . A 76 GLU CA . 30662 1 375 . 1 . 1 66 66 GLU CB C 13 32.782 . . . . . . . A 76 GLU CB . 30662 1 376 . 1 . 1 66 66 GLU N N 15 126.405 . . . . . . . A 76 GLU N . 30662 1 377 . 1 . 1 67 67 LEU H H 1 9.663 . . . . . . . A 77 LEU H . 30662 1 378 . 1 . 1 67 67 LEU HA H 1 5.183 . . . . . . . A 77 LEU HA . 30662 1 379 . 1 . 1 67 67 LEU C C 13 175.131 . . . . . . . A 77 LEU C . 30662 1 380 . 1 . 1 67 67 LEU CA C 13 54.138 . . . . . . . A 77 LEU CA . 30662 1 381 . 1 . 1 67 67 LEU CB C 13 43.811 . . . . . . . A 77 LEU CB . 30662 1 382 . 1 . 1 67 67 LEU N N 15 125.951 . . . . . . . A 77 LEU N . 30662 1 383 . 1 . 1 68 68 ASN H H 1 9.064 . . . . . . . A 78 ASN H . 30662 1 384 . 1 . 1 68 68 ASN HA H 1 5.219 . . . . . . . A 78 ASN HA . 30662 1 385 . 1 . 1 68 68 ASN C C 13 174.249 . . . . . . . A 78 ASN C . 30662 1 386 . 1 . 1 68 68 ASN CA C 13 53.447 . . . . . . . A 78 ASN CA . 30662 1 387 . 1 . 1 68 68 ASN CB C 13 42.380 . . . . . . . A 78 ASN CB . 30662 1 388 . 1 . 1 68 68 ASN N N 15 121.706 . . . . . . . A 78 ASN N . 30662 1 389 . 1 . 1 69 69 ILE H H 1 9.102 . . . . . . . A 79 ILE H . 30662 1 390 . 1 . 1 69 69 ILE HA H 1 4.705 . . . . . . . A 79 ILE HA . 30662 1 391 . 1 . 1 69 69 ILE C C 13 175.053 . . . . . . . A 79 ILE C . 30662 1 392 . 1 . 1 69 69 ILE CA C 13 60.515 . . . . . . . A 79 ILE CA . 30662 1 393 . 1 . 1 69 69 ILE CB C 13 41.153 . . . . . . . A 79 ILE CB . 30662 1 394 . 1 . 1 69 69 ILE N N 15 125.355 . . . . . . . A 79 ILE N . 30662 1 395 . 1 . 1 70 70 THR H H 1 8.668 . . . . . . . A 80 THR H . 30662 1 396 . 1 . 1 70 70 THR HA H 1 4.370 . . . . . . . A 80 THR HA . 30662 1 397 . 1 . 1 70 70 THR C C 13 173.657 . . . . . . . A 80 THR C . 30662 1 398 . 1 . 1 70 70 THR CA C 13 62.565 . . . . . . . A 80 THR CA . 30662 1 399 . 1 . 1 70 70 THR CB C 13 69.252 . . . . . . . A 80 THR CB . 30662 1 400 . 1 . 1 70 70 THR N N 15 124.886 . . . . . . . A 80 THR N . 30662 1 401 . 1 . 1 71 71 LEU H H 1 8.101 . . . . . . . A 81 LEU H . 30662 1 402 . 1 . 1 71 71 LEU CA C 13 52.989 . . . . . . . A 81 LEU CA . 30662 1 403 . 1 . 1 71 71 LEU CB C 13 40.414 . . . . . . . A 81 LEU CB . 30662 1 404 . 1 . 1 71 71 LEU N N 15 127.727 . . . . . . . A 81 LEU N . 30662 1 405 . 1 . 1 72 72 PRO HA H 1 4.358 . . . . . . . A 82 PRO HA . 30662 1 406 . 1 . 1 72 72 PRO C C 13 176.564 . . . . . . . A 82 PRO C . 30662 1 407 . 1 . 1 72 72 PRO CA C 13 62.922 . . . . . . . A 82 PRO CA . 30662 1 408 . 1 . 1 72 72 PRO CB C 13 32.246 . . . . . . . A 82 PRO CB . 30662 1 409 . 1 . 1 73 73 GLU H H 1 8.598 . . . . . . . A 83 GLU H . 30662 1 410 . 1 . 1 73 73 GLU HA H 1 4.181 . . . . . . . A 83 GLU HA . 30662 1 411 . 1 . 1 73 73 GLU C C 13 176.688 . . . . . . . A 83 GLU C . 30662 1 412 . 1 . 1 73 73 GLU CA C 13 56.580 . . . . . . . A 83 GLU CA . 30662 1 413 . 1 . 1 73 73 GLU CB C 13 30.413 . . . . . . . A 83 GLU CB . 30662 1 414 . 1 . 1 73 73 GLU N N 15 121.772 . . . . . . . A 83 GLU N . 30662 1 415 . 1 . 1 74 74 GLN H H 1 8.647 . . . . . . . A 84 GLN H . 30662 1 416 . 1 . 1 74 74 GLN HA H 1 4.260 . . . . . . . A 84 GLN HA . 30662 1 417 . 1 . 1 74 74 GLN C C 13 175.783 . . . . . . . A 84 GLN C . 30662 1 418 . 1 . 1 74 74 GLN CA C 13 55.760 . . . . . . . A 84 GLN CA . 30662 1 419 . 1 . 1 74 74 GLN CB C 13 29.569 . . . . . . . A 84 GLN CB . 30662 1 420 . 1 . 1 74 74 GLN N N 15 123.369 . . . . . . . A 84 GLN N . 30662 1 421 . 1 . 1 75 75 LYS H H 1 8.451 . . . . . . . A 85 LYS H . 30662 1 422 . 1 . 1 75 75 LYS HA H 1 4.208 . . . . . . . A 85 LYS HA . 30662 1 423 . 1 . 1 75 75 LYS C C 13 176.371 . . . . . . . A 85 LYS C . 30662 1 424 . 1 . 1 75 75 LYS CA C 13 56.451 . . . . . . . A 85 LYS CA . 30662 1 425 . 1 . 1 75 75 LYS CB C 13 32.980 . . . . . . . A 85 LYS CB . 30662 1 426 . 1 . 1 75 75 LYS N N 15 123.222 . . . . . . . A 85 LYS N . 30662 1 427 . 1 . 1 76 76 LYS H H 1 8.361 . . . . . . . A 86 LYS H . 30662 1 428 . 1 . 1 76 76 LYS HA H 1 4.237 . . . . . . . A 86 LYS HA . 30662 1 429 . 1 . 1 76 76 LYS C C 13 176.376 . . . . . . . A 86 LYS C . 30662 1 430 . 1 . 1 76 76 LYS CA C 13 56.396 . . . . . . . A 86 LYS CA . 30662 1 431 . 1 . 1 76 76 LYS CB C 13 33.225 . . . . . . . A 86 LYS CB . 30662 1 432 . 1 . 1 76 76 LYS N N 15 123.059 . . . . . . . A 86 LYS N . 30662 1 433 . 1 . 1 77 77 VAL H H 1 8.212 . . . . . . . A 87 VAL H . 30662 1 434 . 1 . 1 77 77 VAL HA H 1 3.961 . . . . . . . A 87 VAL HA . 30662 1 435 . 1 . 1 77 77 VAL C C 13 175.912 . . . . . . . A 87 VAL C . 30662 1 436 . 1 . 1 77 77 VAL CA C 13 62.309 . . . . . . . A 87 VAL CA . 30662 1 437 . 1 . 1 77 77 VAL CB C 13 32.856 . . . . . . . A 87 VAL CB . 30662 1 438 . 1 . 1 77 77 VAL N N 15 122.513 . . . . . . . A 87 VAL N . 30662 1 439 . 1 . 1 78 78 LEU H H 1 8.327 . . . . . . . A 88 LEU H . 30662 1 440 . 1 . 1 78 78 LEU HA H 1 4.239 . . . . . . . A 88 LEU HA . 30662 1 441 . 1 . 1 78 78 LEU C C 13 176.964 . . . . . . . A 88 LEU C . 30662 1 442 . 1 . 1 78 78 LEU CA C 13 55.112 . . . . . . . A 88 LEU CA . 30662 1 443 . 1 . 1 78 78 LEU CB C 13 42.383 . . . . . . . A 88 LEU CB . 30662 1 444 . 1 . 1 78 78 LEU N N 15 126.257 . . . . . . . A 88 LEU N . 30662 1 445 . 1 . 1 79 79 GLU H H 1 8.295 . . . . . . . A 89 GLU H . 30662 1 446 . 1 . 1 79 79 GLU HA H 1 4.113 . . . . . . . A 89 GLU HA . 30662 1 447 . 1 . 1 79 79 GLU C C 13 175.972 . . . . . . . A 89 GLU C . 30662 1 448 . 1 . 1 79 79 GLU CA C 13 56.486 . . . . . . . A 89 GLU CA . 30662 1 449 . 1 . 1 79 79 GLU CB C 13 30.398 . . . . . . . A 89 GLU CB . 30662 1 450 . 1 . 1 79 79 GLU N N 15 121.835 . . . . . . . A 89 GLU N . 30662 1 451 . 1 . 1 80 80 HIS H H 1 8.311 . . . . . . . A 90 HIS H . 30662 1 452 . 1 . 1 80 80 HIS C C 13 173.982 . . . . . . . A 90 HIS C . 30662 1 453 . 1 . 1 80 80 HIS CA C 13 55.973 . . . . . . . A 90 HIS CA . 30662 1 454 . 1 . 1 80 80 HIS CB C 13 30.390 . . . . . . . A 90 HIS CB . 30662 1 455 . 1 . 1 80 80 HIS N N 15 120.200 . . . . . . . A 90 HIS N . 30662 1 456 . 1 . 1 81 81 HIS H H 1 8.081 . . . . . . . A 91 HIS H . 30662 1 457 . 1 . 1 81 81 HIS CA C 13 57.405 . . . . . . . A 91 HIS CA . 30662 1 458 . 1 . 1 81 81 HIS CB C 13 30.331 . . . . . . . A 91 HIS CB . 30662 1 459 . 1 . 1 81 81 HIS N N 15 125.456 . . . . . . . A 91 HIS N . 30662 1 stop_ save_