data_25586 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25586 _Entry.Title ; Backbone resonance assignments of the wt NS4A N-terminal domain of DENV in aqueous solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-04-28 _Entry.Accession_date 2015-04-28 _Entry.Last_release_date 2015-07-24 _Entry.Original_release_date 2015-07-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Yu-Fu Hung . . . 25586 2 Melanie Schwarten . . . 25586 3 Silke Hoffmann . . . 25586 4 Dieter Willbold . . . 25586 5 Ella Sklan . H. . 25586 6 Bernd Koenig . W. . 25586 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' . 25586 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Complex Systems (ICS-6)' . 25586 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25586 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 92 25586 '15N chemical shifts' 41 25586 '1H chemical shifts' 41 25586 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 . . 2015-07-24 . original BMRB . 25586 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25676 'mutant NS4A N-terminal domain' 25586 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25586 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.3390/v7072812 _Citation.PubMed_ID 26197333 _Citation.Full_citation . _Citation.Title ; Amino Terminal Region of Dengue Virus NS4A Cytosolic Domain Binds to Highly Curved Liposomes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Viruses _Citation.Journal_name_full Viruses _Citation.Journal_volume 7 _Citation.Journal_issue 7 _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 4119 _Citation.Page_last 4130 _Citation.Year 2015 _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 Yu-Fu Hung . . . 25586 1 2 Melanie Schwarten . . . 25586 1 3 Silke Hoffmann . . . 25586 1 4 Ella Sklan . H. . 25586 1 5 Dieter Willbold . . . 25586 1 6 Bernd Koenig . W. . 25586 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25586 _Assembly.ID 1 _Assembly.Name 'wt NS4A N-terminal domain of DENV' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 5226.9633 _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 'wt NS4A N-terminal domain of DENV' 1 $Molecule_1 A . yes native no no . . . 25586 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Molecule_1 _Entity.Sf_category entity _Entity.Sf_framecode Molecule_1 _Entity.Entry_ID 25586 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Molecule_1 _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 ; SLTLNLITEMGRLPTFMTQK ARDALDNLAVLHTAEAGGRA YNHALSEL ; _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Amino acid residues 1-48' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5226.9633 _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 25179 . wtNS4A . . . . . 100.00 48 100.00 100.00 8.98e-25 . . . . 25586 1 2 no DBJ BAD42415 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 97.92 100.00 1.48e-21 . . . . 25586 1 3 no DBJ BAD42416 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 97.92 100.00 1.48e-21 . . . . 25586 1 4 no DBJ BAD42417 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 97.92 100.00 1.48e-21 . . . . 25586 1 5 no DBJ BAH86603 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 3.19e-22 . . . . 25586 1 6 no DBJ BAH86604 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 3.28e-22 . . . . 25586 1 7 no EMBL CAD31751 . "DEN2 polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 2.76e-22 . . . . 25586 1 8 no EMBL CAI92123 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 3.28e-22 . . . . 25586 1 9 no EMBL CAR65133 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 2.63e-22 . . . . 25586 1 10 no EMBL CAR65134 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 2.76e-22 . . . . 25586 1 11 no EMBL CAR65135 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 3.19e-22 . . . . 25586 1 12 no GB AAA42941 . "viral polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 2.55e-22 . . . . 25586 1 13 no GB AAA42942 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 3.38e-22 . . . . 25586 1 14 no GB AAA42962 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3388 97.92 100.00 1.10e-21 . . . . 25586 1 15 no GB AAA73185 . "nonstructural protein 5 [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 2.63e-22 . . . . 25586 1 16 no GB AAA73186 . "nonstructural protein 5 [Dengue virus 2]" . . . . . 100.00 3391 97.92 100.00 1.13e-21 . . . . 25586 1 17 no REF NP_056776 . "flavivirus polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 2.63e-22 . . . . 25586 1 18 no REF NP_739588 . "Nonstructural protein NS4A [Dengue virus 2]" . . . . . 100.00 127 100.00 100.00 1.68e-24 . . . . 25586 1 19 no SP P07564 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 100.00 3391 100.00 100.00 3.38e-22 . . . . 25586 1 20 no SP P12823 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 100.00 3388 97.92 100.00 1.10e-21 . . . . 25586 1 21 no SP P14337 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 100.00 3391 97.92 97.92 1.07e-21 . . . . 25586 1 22 no SP P14340 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 100.00 3391 100.00 100.00 2.55e-22 . . . . 25586 1 23 no SP P29990 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 100.00 3391 100.00 100.00 2.63e-22 . . . . 25586 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 . SER . 25586 1 2 . LEU . 25586 1 3 . THR . 25586 1 4 . LEU . 25586 1 5 . ASN . 25586 1 6 . LEU . 25586 1 7 . ILE . 25586 1 8 . THR . 25586 1 9 . GLU . 25586 1 10 . MET . 25586 1 11 . GLY . 25586 1 12 . ARG . 25586 1 13 . LEU . 25586 1 14 . PRO . 25586 1 15 . THR . 25586 1 16 . PHE . 25586 1 17 . MET . 25586 1 18 . THR . 25586 1 19 . GLN . 25586 1 20 . LYS . 25586 1 21 . ALA . 25586 1 22 . ARG . 25586 1 23 . ASP . 25586 1 24 . ALA . 25586 1 25 . LEU . 25586 1 26 . ASP . 25586 1 27 . ASN . 25586 1 28 . LEU . 25586 1 29 . ALA . 25586 1 30 . VAL . 25586 1 31 . LEU . 25586 1 32 . HIS . 25586 1 33 . THR . 25586 1 34 . ALA . 25586 1 35 . GLU . 25586 1 36 . ALA . 25586 1 37 . GLY . 25586 1 38 . GLY . 25586 1 39 . ARG . 25586 1 40 . ALA . 25586 1 41 . TYR . 25586 1 42 . ASN . 25586 1 43 . HIS . 25586 1 44 . ALA . 25586 1 45 . LEU . 25586 1 46 . SER . 25586 1 47 . GLU . 25586 1 48 . LEU . 25586 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 25586 1 . LEU 2 2 25586 1 . THR 3 3 25586 1 . LEU 4 4 25586 1 . ASN 5 5 25586 1 . LEU 6 6 25586 1 . ILE 7 7 25586 1 . THR 8 8 25586 1 . GLU 9 9 25586 1 . MET 10 10 25586 1 . GLY 11 11 25586 1 . ARG 12 12 25586 1 . LEU 13 13 25586 1 . PRO 14 14 25586 1 . THR 15 15 25586 1 . PHE 16 16 25586 1 . MET 17 17 25586 1 . THR 18 18 25586 1 . GLN 19 19 25586 1 . LYS 20 20 25586 1 . ALA 21 21 25586 1 . ARG 22 22 25586 1 . ASP 23 23 25586 1 . ALA 24 24 25586 1 . LEU 25 25 25586 1 . ASP 26 26 25586 1 . ASN 27 27 25586 1 . LEU 28 28 25586 1 . ALA 29 29 25586 1 . VAL 30 30 25586 1 . LEU 31 31 25586 1 . HIS 32 32 25586 1 . THR 33 33 25586 1 . ALA 34 34 25586 1 . GLU 35 35 25586 1 . ALA 36 36 25586 1 . GLY 37 37 25586 1 . GLY 38 38 25586 1 . ARG 39 39 25586 1 . ALA 40 40 25586 1 . TYR 41 41 25586 1 . ASN 42 42 25586 1 . HIS 43 43 25586 1 . ALA 44 44 25586 1 . LEU 45 45 25586 1 . SER 46 46 25586 1 . GLU 47 47 25586 1 . LEU 48 48 25586 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 25586 _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 $Molecule_1 . 56636 virus . 'Aeropyrum pernix' 'DENV Type 2' . . Archaea . Aeropyrum pernix . . . . . . . . . . . . . 25586 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 25586 _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 $Molecule_1 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . pGEX-4T-2 . . . 25586 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NMR_sample _Sample.Sf_category sample _Sample.Sf_framecode NMR_sample _Sample.Entry_ID 25586 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 wtNS4A '[U-13C; U-15N]' . . 1 $Molecule_1 . . 200 . . uM . . . . 25586 1 2 'Sodium Phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25586 1 3 'Sodium Azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 25586 1 4 'Sodium Chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25586 1 stop_ save_ save_NMR_sample_ref _Sample.Sf_category sample _Sample.Sf_framecode NMR_sample_ref _Sample.Entry_ID 25586 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details +DSS _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 wtNS4A '[U-13C; U-15N]' . . 1 $Molecule_1 . . 200 . . uM . . . . 25586 2 2 'Sodium Phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25586 2 3 DSS 'natural abundance' . . . . . . 10 . . mM . . . . 25586 2 4 'Sodium Azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 25586 2 5 'Sodium Chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25586 2 stop_ save_ ####################### # Sample conditions # ####################### save_Set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Set_1 _Sample_condition_list.Entry_ID 25586 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 25586 1 pH 6.8 . pH 25586 1 pressure 1.000 . atm 25586 1 temperature 303.0 . K 25586 1 stop_ save_ save_Set_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Set_2 _Sample_condition_list.Entry_ID 25586 _Sample_condition_list.ID 2 _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 25586 2 pH 6.8 . pH 25586 2 pressure 1.000 . atm 25586 2 temperature 303.0 . K 25586 2 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 25586 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 25586 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25586 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_900 _NMR_spectrometer.Entry_ID 25586 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID 25586 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25586 _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 Varian_900 Varian VNMRS . 900 . . . 25586 1 2 Bruker_700 Bruker 'Bruker Avance III HD' . 700 . . . 25586 1 stop_ save_ save_900_CP _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 900_CP _NMR_spectrometer_probe.Entry_ID 25586 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model '900MHz Z-axis PFG triple resonance cold probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 25586 1 stop_ save_ save_700_CP _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 700_CP _NMR_spectrometer_probe.Entry_ID 25586 _NMR_spectrometer_probe.ID 2 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 25586 2 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25586 _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 HNCA' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $Set_1 . . . 1 $Varian_900 1 $900_CP . . . . . . . . . . . . . . 25586 1 2 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $Set_1 . . . 1 $Varian_900 1 $900_CP . . . . . . . . . . . . . . 25586 1 3 '3D HNCO' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $Set_1 . . . 1 $Varian_900 1 $900_CP . . . . . . . . . . . . . . 25586 1 4 'HNcaCO (H[N[ca[CO]]])' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $Set_1 . . . 1 $Varian_900 1 $900_CP . . . . . . . . . . . . . . 25586 1 5 '2D 1H-13C HSQC/HMQC' no . . . . . . . . . . 2 $NMR_sample_ref isotropic . . 2 $Set_2 . . . 2 $Bruker_700 2 $700_CP . . . . . . . . . . . . . . 25586 1 6 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 2 $NMR_sample_ref isotropic . . 2 $Set_2 . . . 2 $Bruker_700 2 $700_CP . . . . . . . . . . . . . . 25586 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 25586 _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 carbons' . . . . ppm 0.0 na indirect 0.25144953 . . . . . . . . . 25586 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25586 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 25586 _Chem_shift_reference.ID 2 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25586 2 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25586 2 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25586 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Set_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 HNCA' 1 $NMR_sample isotropic 25586 1 2 '2D 1H-15N HSQC/HMQC' 1 $NMR_sample isotropic 25586 1 3 '3D HNCO' 1 $NMR_sample isotropic 25586 1 4 'HNcaCO (H[N[ca[CO]]])' 1 $NMR_sample isotropic 25586 1 5 '2D 1H-13C HSQC/HMQC' 2 $NMR_sample_ref isotropic 25586 1 6 '2D 1H-15N HSQC/HMQC' 2 $NMR_sample_ref isotropic 25586 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 25586 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 2 2 LEU C C 13 177.430 0.002 . 1 . 172 . . 2 LEU C . 25586 1 2 . 1 1 2 2 LEU CA C 13 55.478 0.01 . 1 . 174 . . 2 LEU CA . 25586 1 3 . 1 1 3 3 THR H H 1 8.180 0.002 . 1 . 47 . . 3 THR H . 25586 1 4 . 1 1 3 3 THR C C 13 174.388 0.004 . 1 . 135 . . 3 THR C . 25586 1 5 . 1 1 3 3 THR CA C 13 61.918 0.004 . 1 . 104 . . 3 THR CA . 25586 1 6 . 1 1 3 3 THR N N 15 115.657 0.05 . 1 . 48 . . 3 THR N . 25586 1 7 . 1 1 4 4 LEU H H 1 8.222 0.002 . 1 . 9 . . 4 LEU H . 25586 1 8 . 1 1 4 4 LEU C C 13 176.875 0.012 . 1 . 121 . . 4 LEU C . 25586 1 9 . 1 1 4 4 LEU CA C 13 55.389 0.01 . 1 . 92 . . 4 LEU CA . 25586 1 10 . 1 1 4 4 LEU N N 15 124.638 0.016 . 1 . 10 . . 4 LEU N . 25586 1 11 . 1 1 5 5 ASN H H 1 8.421 0.002 . 1 . 13 . . 5 ASN H . 25586 1 12 . 1 1 5 5 ASN C C 13 174.920 0.005 . 1 . 137 . . 5 ASN C . 25586 1 13 . 1 1 5 5 ASN CA C 13 53.387 0.003 . 1 . 91 . . 5 ASN CA . 25586 1 14 . 1 1 5 5 ASN N N 15 119.473 0.01 . 1 . 14 . . 5 ASN N . 25586 1 15 . 1 1 6 6 LEU H H 1 8.111 0.002 . 1 . 25 . . 6 LEU H . 25586 1 16 . 1 1 6 6 LEU C C 13 177.421 0.013 . 1 . 136 . . 6 LEU C . 25586 1 17 . 1 1 6 6 LEU CA C 13 55.527 0.01 . 1 . 112 . . 6 LEU CA . 25586 1 18 . 1 1 6 6 LEU N N 15 122.259 0.02 . 1 . 26 . . 6 LEU N . 25586 1 19 . 1 1 7 7 ILE H H 1 8.111 0.002 . 1 . 67 . . 7 ILE H . 25586 1 20 . 1 1 7 7 ILE C C 13 176.788 0.006 . 1 . 168 . . 7 ILE C . 25586 1 21 . 1 1 7 7 ILE CA C 13 61.685 0.001 . 1 . 84 . . 7 ILE CA . 25586 1 22 . 1 1 7 7 ILE N N 15 121.285 0.057 . 1 . 68 . . 7 ILE N . 25586 1 23 . 1 1 8 8 THR H H 1 8.073 0.002 . 1 . 1 . . 8 THR H . 25586 1 24 . 1 1 8 8 THR C C 13 174.859 0.004 . 1 . 116 . . 8 THR C . 25586 1 25 . 1 1 8 8 THR CA C 13 62.289 0.002 . 1 . 83 . . 8 THR CA . 25586 1 26 . 1 1 8 8 THR N N 15 117.127 0.027 . 1 . 2 . . 8 THR N . 25586 1 27 . 1 1 9 9 GLU H H 1 8.305 0.002 . 1 . 7 . . 9 GLU H . 25586 1 28 . 1 1 9 9 GLU C C 13 176.738 0.001 . 1 . 165 . . 9 GLU C . 25586 1 29 . 1 1 9 9 GLU CA C 13 56.883 0.011 . 1 . 164 . . 9 GLU CA . 25586 1 30 . 1 1 9 9 GLU N N 15 122.776 0.021 . 1 . 8 . . 9 GLU N . 25586 1 31 . 1 1 10 10 MET H H 1 8.315 0.002 . 1 . 19 . . 10 MET H . 25586 1 32 . 1 1 10 10 MET C C 13 176.962 0.015 . 1 . 166 . . 10 MET C . 25586 1 33 . 1 1 10 10 MET CA C 13 56.130 0.001 . 1 . 167 . . 10 MET CA . 25586 1 34 . 1 1 10 10 MET N N 15 120.589 0.047 . 1 . 20 . . 10 MET N . 25586 1 35 . 1 1 11 11 GLY H H 1 8.343 0.003 . 1 . 35 . . 11 GLY H . 25586 1 36 . 1 1 11 11 GLY C C 13 173.933 0.004 . 1 . 159 . . 11 GLY C . 25586 1 37 . 1 1 11 11 GLY CA C 13 45.453 0.001 . 1 . 100 . . 11 GLY CA . 25586 1 38 . 1 1 11 11 GLY N N 15 109.157 0.04 . 1 . 36 . . 11 GLY N . 25586 1 39 . 1 1 12 12 ARG H H 1 7.934 0.002 . 1 . 75 . . 12 ARG H . 25586 1 40 . 1 1 12 12 ARG C C 13 176.050 0.006 . 1 . 115 . . 12 ARG C . 25586 1 41 . 1 1 12 12 ARG CA C 13 55.713 0.002 . 1 . 114 . . 12 ARG CA . 25586 1 42 . 1 1 12 12 ARG N N 15 119.778 0.024 . 1 . 76 . . 12 ARG N . 25586 1 43 . 1 1 13 13 LEU H H 1 8.196 0.002 . 1 . 31 . . 13 LEU H . 25586 1 44 . 1 1 13 13 LEU C C 13 175.424 0.02 . 1 . 160 . . 13 LEU C . 25586 1 45 . 1 1 13 13 LEU CA C 13 53.166 0.01 . 1 . 161 . . 13 LEU CA . 25586 1 46 . 1 1 13 13 LEU N N 15 124.275 0.026 . 1 . 32 . . 13 LEU N . 25586 1 47 . 1 1 14 14 PRO C C 13 177.101 0.002 . 1 . 162 . . 14 PRO C . 25586 1 48 . 1 1 14 14 PRO CA C 13 63.224 0.01 . 1 . 99 . . 14 PRO CA . 25586 1 49 . 1 1 15 15 THR H H 1 8.065 0.002 . 1 . 5 . . 15 THR H . 25586 1 50 . 1 1 15 15 THR C C 13 174.705 0.007 . 1 . 163 . . 15 THR C . 25586 1 51 . 1 1 15 15 THR CA C 13 62.486 0.001 . 1 . 98 . . 15 THR CA . 25586 1 52 . 1 1 15 15 THR N N 15 113.510 0.034 . 1 . 6 . . 15 THR N . 25586 1 53 . 1 1 16 16 PHE H H 1 8.030 0.003 . 1 . 81 . . 16 PHE H . 25586 1 54 . 1 1 16 16 PHE C C 13 175.648 0.02 . 1 . 169 . . 16 PHE C . 25586 1 55 . 1 1 16 16 PHE CA C 13 57.918 0.01 . 1 . 107 . . 16 PHE CA . 25586 1 56 . 1 1 16 16 PHE N N 15 120.946 0.031 . 1 . 82 . . 16 PHE N . 25586 1 57 . 1 1 17 17 MET C C 13 176.222 0.002 . 1 . 157 . . 17 MET C . 25586 1 58 . 1 1 17 17 MET CA C 13 55.618 0.01 . 1 . 89 . . 17 MET CA . 25586 1 59 . 1 1 18 18 THR H H 1 7.992 0.002 . 1 . 11 . . 18 THR H . 25586 1 60 . 1 1 18 18 THR C C 13 174.678 0.006 . 1 . 158 . . 18 THR C . 25586 1 61 . 1 1 18 18 THR CA C 13 62.038 0.007 . 1 . 88 . . 18 THR CA . 25586 1 62 . 1 1 18 18 THR N N 15 114.443 0.029 . 1 . 12 . . 18 THR N . 25586 1 63 . 1 1 19 19 GLN H H 1 8.387 0.004 . 1 . 17 . . 19 GLN H . 25586 1 64 . 1 1 19 19 GLN C C 13 176.174 0.007 . 1 . 122 . . 19 GLN C . 25586 1 65 . 1 1 19 19 GLN CA C 13 56.544 0.001 . 1 . 90 . . 19 GLN CA . 25586 1 66 . 1 1 19 19 GLN N N 15 122.428 0.017 . 1 . 18 . . 19 GLN N . 25586 1 67 . 1 1 20 20 LYS H H 1 8.250 0.003 . 1 . 33 . . 20 LYS H . 25586 1 68 . 1 1 20 20 LYS C C 13 176.904 0.005 . 1 . 123 . . 20 LYS C . 25586 1 69 . 1 1 20 20 LYS CA C 13 56.887 0.004 . 1 . 106 . . 20 LYS CA . 25586 1 70 . 1 1 20 20 LYS N N 15 121.571 0.066 . 1 . 34 . . 20 LYS N . 25586 1 71 . 1 1 21 21 ALA H H 1 8.172 0.005 . 1 . 23 . . 21 ALA H . 25586 1 72 . 1 1 21 21 ALA C C 13 178.366 0.008 . 1 . 124 . . 21 ALA C . 25586 1 73 . 1 1 21 21 ALA CA C 13 53.014 0.007 . 1 . 102 . . 21 ALA CA . 25586 1 74 . 1 1 21 21 ALA N N 15 124.667 0.042 . 1 . 24 . . 21 ALA N . 25586 1 75 . 1 1 22 22 ARG H H 1 8.274 0.002 . 1 . 37 . . 22 ARG H . 25586 1 76 . 1 1 22 22 ARG C C 13 176.800 0.015 . 1 . 132 . . 22 ARG C . 25586 1 77 . 1 1 22 22 ARG CA C 13 57.065 0.008 . 1 . 103 . . 22 ARG CA . 25586 1 78 . 1 1 22 22 ARG N N 15 120.092 0.024 . 1 . 38 . . 22 ARG N . 25586 1 79 . 1 1 23 23 ASP H H 1 8.337 0.003 . 1 . 27 . . 23 ASP H . 25586 1 80 . 1 1 23 23 ASP C C 13 176.492 0.013 . 1 . 138 . . 23 ASP C . 25586 1 81 . 1 1 23 23 ASP CA C 13 54.895 0.001 . 1 . 94 . . 23 ASP CA . 25586 1 82 . 1 1 23 23 ASP N N 15 120.529 0.021 . 1 . 28 . . 23 ASP N . 25586 1 83 . 1 1 24 24 ALA H H 1 7.975 0.003 . 1 . 21 . . 24 ALA H . 25586 1 84 . 1 1 24 24 ALA C C 13 178.240 0.01 . 1 . 156 . . 24 ALA C . 25586 1 85 . 1 1 24 24 ALA CA C 13 53.071 0.003 . 1 . 93 . . 24 ALA CA . 25586 1 86 . 1 1 24 24 ALA N N 15 123.083 0.025 . 1 . 22 . . 24 ALA N . 25586 1 87 . 1 1 25 25 LEU H H 1 8.051 0.002 . 1 . 79 . . 25 LEU H . 25586 1 88 . 1 1 25 25 LEU C C 13 177.683 0.007 . 1 . 131 . . 25 LEU C . 25586 1 89 . 1 1 25 25 LEU CA C 13 55.648 0.01 . 1 . 111 . . 25 LEU CA . 25586 1 90 . 1 1 25 25 LEU N N 15 120.001 0.022 . 1 . 80 . . 25 LEU N . 25586 1 91 . 1 1 26 26 ASP H H 1 8.136 0.001 . 1 . 69 . . 26 ASP H . 25586 1 92 . 1 1 26 26 ASP C C 13 176.427 0.002 . 1 . 134 . . 26 ASP C . 25586 1 93 . 1 1 26 26 ASP CA C 13 54.745 0.002 . 1 . 101 . . 26 ASP CA . 25586 1 94 . 1 1 26 26 ASP N N 15 120.025 0.012 . 1 . 70 . . 26 ASP N . 25586 1 95 . 1 1 27 27 ASN H H 1 8.187 0.002 . 1 . 15 . . 27 ASN H . 25586 1 96 . 1 1 27 27 ASN C C 13 175.556 0.011 . 1 . 133 . . 27 ASN C . 25586 1 97 . 1 1 27 27 ASN CA C 13 53.732 0.004 . 1 . 113 . . 27 ASN CA . 25586 1 98 . 1 1 27 27 ASN N N 15 118.380 0.026 . 1 . 16 . . 27 ASN N . 25586 1 99 . 1 1 28 28 LEU H H 1 8.078 0.003 . 1 . 65 . . 28 LEU H . 25586 1 100 . 1 1 28 28 LEU C C 13 177.439 0.002 . 1 . 119 . . 28 LEU C . 25586 1 101 . 1 1 28 28 LEU CA C 13 55.733 0.002 . 1 . 120 . . 28 LEU CA . 25586 1 102 . 1 1 28 28 LEU N N 15 121.383 0.016 . 1 . 66 . . 28 LEU N . 25586 1 103 . 1 1 29 29 ALA H H 1 8.043 0.001 . 1 . 55 . . 29 ALA H . 25586 1 104 . 1 1 29 29 ALA C C 13 178.041 0.007 . 1 . 118 . . 29 ALA C . 25586 1 105 . 1 1 29 29 ALA CA C 13 53.001 0.002 . 1 . 117 . . 29 ALA CA . 25586 1 106 . 1 1 29 29 ALA N N 15 123.472 0.022 . 1 . 56 . . 29 ALA N . 25586 1 107 . 1 1 30 30 VAL H H 1 7.797 0.002 . 1 . 39 . . 30 VAL H . 25586 1 108 . 1 1 30 30 VAL C C 13 176.196 0.001 . 1 . 125 . . 30 VAL C . 25586 1 109 . 1 1 30 30 VAL CA C 13 62.574 0.002 . 1 . 86 . . 30 VAL CA . 25586 1 110 . 1 1 30 30 VAL N N 15 117.896 0.012 . 1 . 40 . . 30 VAL N . 25586 1 111 . 1 1 31 31 LEU H H 1 8.045 0.002 . 1 . 3 . . 31 LEU H . 25586 1 112 . 1 1 31 31 LEU C C 13 177.223 0.02 . 1 . 155 . . 31 LEU C . 25586 1 113 . 1 1 31 31 LEU CA C 13 55.284 0.01 . 1 . 154 . . 31 LEU CA . 25586 1 114 . 1 1 31 31 LEU N N 15 124.396 0.03 . 1 . 4 . . 31 LEU N . 25586 1 115 . 1 1 32 32 HIS C C 13 175.520 0.02 . 1 . 170 . . 32 HIS C . 25586 1 116 . 1 1 32 32 HIS CA C 13 56.163 0.01 . 1 . 173 . . 32 HIS CA . 25586 1 117 . 1 1 33 33 THR H H 1 7.985 0.005 . 1 . 57 . . 33 THR H . 25586 1 118 . 1 1 33 33 THR C C 13 174.421 0.02 . 1 . 171 . . 33 THR C . 25586 1 119 . 1 1 33 33 THR CA C 13 61.954 0.015 . 1 . 153 . . 33 THR CA . 25586 1 120 . 1 1 33 33 THR N N 15 114.969 0.016 . 1 . 58 . . 33 THR N . 25586 1 121 . 1 1 34 34 ALA H H 1 8.346 0.002 . 1 . 41 . . 34 ALA H . 25586 1 122 . 1 1 34 34 ALA C C 13 177.998 0.009 . 1 . 126 . . 34 ALA C . 25586 1 123 . 1 1 34 34 ALA CA C 13 52.863 0.005 . 1 . 110 . . 34 ALA CA . 25586 1 124 . 1 1 34 34 ALA N N 15 125.948 0.008 . 1 . 42 . . 34 ALA N . 25586 1 125 . 1 1 35 35 GLU H H 1 8.323 0.001 . 1 . 43 . . 35 GLU H . 25586 1 126 . 1 1 35 35 GLU C C 13 176.619 0.002 . 1 . 127 . . 35 GLU C . 25586 1 127 . 1 1 35 35 GLU CA C 13 56.776 0.001 . 1 . 95 . . 35 GLU CA . 25586 1 128 . 1 1 35 35 GLU N N 15 119.777 0.008 . 1 . 44 . . 35 GLU N . 25586 1 129 . 1 1 36 36 ALA H H 1 8.261 0.002 . 1 . 53 . . 36 ALA H . 25586 1 130 . 1 1 36 36 ALA C C 13 178.363 0.009 . 1 . 146 . . 36 ALA C . 25586 1 131 . 1 1 36 36 ALA CA C 13 52.837 0.004 . 1 . 96 . . 36 ALA CA . 25586 1 132 . 1 1 36 36 ALA N N 15 124.735 0.014 . 1 . 54 . . 36 ALA N . 25586 1 133 . 1 1 37 37 GLY H H 1 8.318 0.002 . 1 . 49 . . 37 GLY H . 25586 1 134 . 1 1 37 37 GLY C C 13 174.906 0.005 . 1 . 130 . . 37 GLY C . 25586 1 135 . 1 1 37 37 GLY CA C 13 45.452 0.01 . 1 . 145 . . 37 GLY CA . 25586 1 136 . 1 1 37 37 GLY N N 15 107.874 0.026 . 1 . 50 . . 37 GLY N . 25586 1 137 . 1 1 38 38 GLY H H 1 8.213 0.002 . 1 . 59 . . 38 GLY H . 25586 1 138 . 1 1 38 38 GLY C C 13 174.223 0.011 . 1 . 147 . . 38 GLY C . 25586 1 139 . 1 1 38 38 GLY CA C 13 45.459 0.01 . 1 . 97 . . 38 GLY CA . 25586 1 140 . 1 1 38 38 GLY N N 15 108.460 0.028 . 1 . 60 . . 38 GLY N . 25586 1 141 . 1 1 39 39 ARG H H 1 8.109 0.002 . 1 . 73 . . 39 ARG H . 25586 1 142 . 1 1 39 39 ARG C C 13 175.949 0.002 . 1 . 148 . . 39 ARG C . 25586 1 143 . 1 1 39 39 ARG CA C 13 56.063 0.006 . 1 . 105 . . 39 ARG CA . 25586 1 144 . 1 1 39 39 ARG N N 15 120.337 0.013 . 1 . 74 . . 39 ARG N . 25586 1 145 . 1 1 40 40 ALA H H 1 8.267 0.001 . 1 . 61 . . 40 ALA H . 25586 1 146 . 1 1 40 40 ALA C C 13 177.345 0.003 . 1 . 149 . . 40 ALA C . 25586 1 147 . 1 1 40 40 ALA CA C 13 52.372 0.003 . 1 . 150 . . 40 ALA CA . 25586 1 148 . 1 1 40 40 ALA N N 15 124.627 0.021 . 1 . 62 . . 40 ALA N . 25586 1 149 . 1 1 41 41 TYR H H 1 8.075 0.001 . 1 . 71 . . 41 TYR H . 25586 1 150 . 1 1 41 41 TYR C C 13 175.359 0.02 . 1 . 152 . . 41 TYR C . 25586 1 151 . 1 1 41 41 TYR CA C 13 57.855 0.01 . 1 . 151 . . 41 TYR CA . 25586 1 152 . 1 1 41 41 TYR N N 15 119.342 0.012 . 1 . 72 . . 41 TYR N . 25586 1 153 . 1 1 43 43 HIS C C 13 175.044 0.009 . 1 . 144 . . 43 HIS C . 25586 1 154 . 1 1 43 43 HIS CA C 13 56.555 0.01 . 1 . 109 . . 43 HIS CA . 25586 1 155 . 1 1 44 44 ALA H H 1 8.169 0.001 . 1 . 63 . . 44 ALA H . 25586 1 156 . 1 1 44 44 ALA C C 13 177.784 0.001 . 1 . 143 . . 44 ALA C . 25586 1 157 . 1 1 44 44 ALA CA C 13 52.660 0.012 . 1 . 108 . . 44 ALA CA . 25586 1 158 . 1 1 44 44 ALA N N 15 124.277 0.017 . 1 . 64 . . 44 ALA N . 25586 1 159 . 1 1 45 45 LEU H H 1 8.102 0.002 . 1 . 77 . . 45 LEU H . 25586 1 160 . 1 1 45 45 LEU C C 13 177.497 0.01 . 1 . 142 . . 45 LEU C . 25586 1 161 . 1 1 45 45 LEU CA C 13 55.303 0.01 . 1 . 85 . . 45 LEU CA . 25586 1 162 . 1 1 45 45 LEU N N 15 120.646 0.014 . 1 . 78 . . 45 LEU N . 25586 1 163 . 1 1 46 46 SER H H 1 8.104 0.002 . 1 . 51 . . 46 SER H . 25586 1 164 . 1 1 46 46 SER C C 13 174.286 0.002 . 1 . 140 . . 46 SER C . 25586 1 165 . 1 1 46 46 SER CA C 13 58.422 0.002 . 1 . 87 . . 46 SER CA . 25586 1 166 . 1 1 46 46 SER N N 15 115.572 0.019 . 1 . 52 . . 46 SER N . 25586 1 167 . 1 1 47 47 GLU H H 1 8.286 0.001 . 1 . 45 . . 47 GLU H . 25586 1 168 . 1 1 47 47 GLU C C 13 175.346 0.004 . 1 . 128 . . 47 GLU C . 25586 1 169 . 1 1 47 47 GLU CA C 13 56.431 0.002 . 1 . 129 . . 47 GLU CA . 25586 1 170 . 1 1 47 47 GLU N N 15 122.947 0.015 . 1 . 46 . . 47 GLU N . 25586 1 171 . 1 1 48 48 LEU H H 1 7.770 0.002 . 1 . 29 . . 48 LEU H . 25586 1 172 . 1 1 48 48 LEU C C 13 182.408 0.02 . 1 . 139 . . 48 LEU C . 25586 1 173 . 1 1 48 48 LEU CA C 13 56.754 0.01 . 1 . 141 . . 48 LEU CA . 25586 1 174 . 1 1 48 48 LEU N N 15 128.277 0.008 . 1 . 30 . . 48 LEU N . 25586 1 stop_ save_