data_18822 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18822 _Entry.Title ; Solution Structure of the trans-membrane domain of the NS2A of dengue virus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-05 _Entry.Accession_date 2012-11-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 10 STRUCTURES' _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 Shovanlal Gayen . . . 18822 2 Congbao Kang . . . 18822 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' . 18822 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID dengue . 18822 'membrane protein' . 18822 'nonstructural protein' . 18822 NS2A . 18822 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18822 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 18822 '15N chemical shifts' 26 18822 '1H chemical shifts' 179 18822 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-04-12 2012-11-05 update BMRB 'update entry citation' 18822 1 . . 2013-02-21 2012-11-05 original author 'original release' 18822 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M0S 'BMRB Entry Tracking System' 18822 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18822 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23408612 _Citation.Full_citation . _Citation.Title 'Membrane Topology and Function of Dengue Virus NS2A Protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume 87 _Citation.Journal_issue 8 _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 4609 _Citation.Page_last 4622 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xuping Xie . . . 18822 1 2 Shovanlal Gayen . . . 18822 1 3 Congbao Kang . . . 18822 1 4 Zhiming Yuan . . . 18822 1 5 Pei-Yong Shi . . . 18822 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18822 _Assembly.ID 1 _Assembly.Name 'trans-membrane domain of the NS2A' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'trans-membrane domain of the NS2A' 1 $entity A . yes native no no . . . 18822 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18822 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; DIGMGVTYLALLAAFKVRPT FAAGLLLR ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2981.647 _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 PDB 2M0S . "Solution Structure Of The Trans-membrane Domain Of The Ns2a Of Dengue Virus" . . . . . 100.00 28 100.00 100.00 1.01e-08 . . . . 18822 1 2 no DBJ BAD36758 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 3 no DBJ BAD36759 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 4 no DBJ BAD36760 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 5 no DBJ BAD42415 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 6 no DBJ BAD42416 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 7 no EMBL CAD31751 . "DEN2 polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 8 no EMBL CAI92123 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 9 no EMBL CAR65133 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 10 no EMBL CAR65134 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 11 no EMBL CAR65135 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 12 no GB AAA42941 . "viral polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 13 no GB AAA42942 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 14 no GB AAA42962 . "polyprotein [Dengue virus 2]" . . . . . 100.00 3388 100.00 100.00 1.33e-08 . . . . 18822 1 15 no GB AAA66406 . "nonstructural protein 1, partial [Dengue virus 2]" . . . . . 100.00 886 100.00 100.00 5.63e-08 . . . . 18822 1 16 no GB AAA73185 . "nonstructural protein 5 [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 17 no PRF 1301272A . "protein 1 [Dengue virus 2]" . . . . . 100.00 885 100.00 100.00 5.52e-08 . . . . 18822 1 18 no REF NP_056776 . "flavivirus polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 19 no REF NP_739585 . "Nonstructural protein NS2A [Dengue virus 2]" . . . . . 100.00 218 100.00 100.00 9.88e-09 . . . . 18822 1 20 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 1.33e-08 . . . . 18822 1 21 no SP P12823 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 100.00 3388 100.00 100.00 1.33e-08 . . . . 18822 1 22 no SP P14337 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 100.00 3391 100.00 100.00 1.33e-08 . . . . 18822 1 23 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 1.33e-08 . . . . 18822 1 24 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 1.33e-08 . . . . 18822 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 . ASP . 18822 1 2 . ILE . 18822 1 3 . GLY . 18822 1 4 . MET . 18822 1 5 . GLY . 18822 1 6 . VAL . 18822 1 7 . THR . 18822 1 8 . TYR . 18822 1 9 . LEU . 18822 1 10 . ALA . 18822 1 11 . LEU . 18822 1 12 . LEU . 18822 1 13 . ALA . 18822 1 14 . ALA . 18822 1 15 . PHE . 18822 1 16 . LYS . 18822 1 17 . VAL . 18822 1 18 . ARG . 18822 1 19 . PRO . 18822 1 20 . THR . 18822 1 21 . PHE . 18822 1 22 . ALA . 18822 1 23 . ALA . 18822 1 24 . GLY . 18822 1 25 . LEU . 18822 1 26 . LEU . 18822 1 27 . LEU . 18822 1 28 . ARG . 18822 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 . ASP 1 1 18822 1 . ILE 2 2 18822 1 . GLY 3 3 18822 1 . MET 4 4 18822 1 . GLY 5 5 18822 1 . VAL 6 6 18822 1 . THR 7 7 18822 1 . TYR 8 8 18822 1 . LEU 9 9 18822 1 . ALA 10 10 18822 1 . LEU 11 11 18822 1 . LEU 12 12 18822 1 . ALA 13 13 18822 1 . ALA 14 14 18822 1 . PHE 15 15 18822 1 . LYS 16 16 18822 1 . VAL 17 17 18822 1 . ARG 18 18 18822 1 . PRO 19 19 18822 1 . THR 20 20 18822 1 . PHE 21 21 18822 1 . ALA 22 22 18822 1 . ALA 23 23 18822 1 . GLY 24 24 18822 1 . LEU 25 25 18822 1 . LEU 26 26 18822 1 . LEU 27 27 18822 1 . ARG 28 28 18822 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 18822 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 12637 virus . Dengue 'Dengue virus' . . Viruses . Flavivirus 'Dengue virus' . . . . . . . . . . . . . . . . . . . . . 18822 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 18822 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18822 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18822 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 44.4%CDCl3/44.4CD3OH/11.2%H2O _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 3 . . mg/mL . . . . 18822 1 2 chloroform [U-2H] . . . . . . 44.4 . . % . . . . 18822 1 3 methanol [U-2H] . . . . . . 44.4 . . % . . . . 18822 1 4 H2O 'natural abundance' . . . . . . 11.2 . . % . . . . 18822 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18822 _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 pressure 1 . atm 18822 1 temperature 298 . K 18822 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18822 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18822 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18822 1 processing 18822 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18822 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18822 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18822 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18822 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18822 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18822 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID 18822 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18822 _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 Bruker_700 Bruker Avance . 700 . . . 18822 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 18822 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_700 . . . . . . . . . . . . . . . . 18822 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_700 . . . . . . . . . . . . . . . . 18822 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_700 . . . . . . . . . . . . . . . . 18822 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18822 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $Bruker_700 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18822 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251 . . . . . . . . . 18822 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 18822 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101 . . . . . . . . . 18822 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18822 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18822 1 2 '2D 1H-1H TOCSY' . . . 18822 1 3 '2D 1H-1H NOESY' . . . 18822 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.734 0.02 . 1 . . . A 1 ASP HA . 18822 1 2 . 1 1 1 1 ASP HB2 H 1 2.929 0.02 . 2 . . . A 1 ASP HB2 . 18822 1 3 . 1 1 1 1 ASP HB3 H 1 2.834 0.02 . 2 . . . A 1 ASP HB3 . 18822 1 4 . 1 1 1 1 ASP H H 1 8.138 0.02 . 1 . . . A 1 ASP H1 . 18822 1 5 . 1 1 1 1 ASP N N 15 123.280 0.20 . 1 . . . A 1 ASP N . 18822 1 6 . 1 1 2 2 ILE H H 1 8.372 0.02 . 1 . . . A 2 ILE H . 18822 1 7 . 1 1 2 2 ILE HA H 1 3.987 0.02 . 1 . . . A 2 ILE HA . 18822 1 8 . 1 1 2 2 ILE HB H 1 1.931 0.02 . 1 . . . A 2 ILE HB . 18822 1 9 . 1 1 2 2 ILE HG12 H 1 1.311 0.02 . 2 . . . A 2 ILE HG12 . 18822 1 10 . 1 1 2 2 ILE HG13 H 1 1.612 0.02 . 2 . . . A 2 ILE HG13 . 18822 1 11 . 1 1 2 2 ILE CA C 13 63.570 0.20 . 1 . . . A 2 ILE CA . 18822 1 12 . 1 1 3 3 GLY H H 1 8.410 0.02 . 1 . . . A 3 GLY H . 18822 1 13 . 1 1 3 3 GLY HA2 H 1 3.871 0.02 . 2 . . . A 3 GLY HA2 . 18822 1 14 . 1 1 3 3 GLY HA3 H 1 3.894 0.02 . 2 . . . A 3 GLY HA3 . 18822 1 15 . 1 1 3 3 GLY CA C 13 46.820 0.20 . 1 . . . A 3 GLY CA . 18822 1 16 . 1 1 3 3 GLY N N 15 107.813 0.20 . 1 . . . A 3 GLY N . 18822 1 17 . 1 1 4 4 MET H H 1 8.039 0.02 . 1 . . . A 4 MET H . 18822 1 18 . 1 1 4 4 MET HA H 1 4.237 0.02 . 1 . . . A 4 MET HA . 18822 1 19 . 1 1 4 4 MET HB2 H 1 2.146 0.02 . 2 . . . A 4 MET HB2 . 18822 1 20 . 1 1 4 4 MET HB3 H 1 2.146 0.02 . 2 . . . A 4 MET HB3 . 18822 1 21 . 1 1 4 4 MET HG2 H 1 2.668 0.02 . 2 . . . A 4 MET HG2 . 18822 1 22 . 1 1 4 4 MET HG3 H 1 2.552 0.02 . 2 . . . A 4 MET HG3 . 18822 1 23 . 1 1 4 4 MET CA C 13 57.960 0.20 . 1 . . . A 4 MET CA . 18822 1 24 . 1 1 4 4 MET N N 15 120.990 0.20 . 1 . . . A 4 MET N . 18822 1 25 . 1 1 5 5 GLY H H 1 8.199 0.02 . 1 . . . A 5 GLY H . 18822 1 26 . 1 1 5 5 GLY HA2 H 1 3.920 0.02 . 2 . . . A 5 GLY HA2 . 18822 1 27 . 1 1 5 5 GLY HA3 H 1 3.920 0.02 . 2 . . . A 5 GLY HA3 . 18822 1 28 . 1 1 5 5 GLY CA C 13 47.690 0.20 . 1 . . . A 5 GLY CA . 18822 1 29 . 1 1 5 5 GLY N N 15 106.894 0.20 . 1 . . . A 5 GLY N . 18822 1 30 . 1 1 6 6 VAL H H 1 8.268 0.02 . 1 . . . A 6 VAL H . 18822 1 31 . 1 1 6 6 VAL HA H 1 3.754 0.02 . 1 . . . A 6 VAL HA . 18822 1 32 . 1 1 6 6 VAL HB H 1 2.197 0.02 . 1 . . . A 6 VAL HB . 18822 1 33 . 1 1 6 6 VAL HG11 H 1 1.031 0.02 . 2 . . . A 6 VAL HG11 . 18822 1 34 . 1 1 6 6 VAL HG12 H 1 1.031 0.02 . 2 . . . A 6 VAL HG12 . 18822 1 35 . 1 1 6 6 VAL HG13 H 1 1.031 0.02 . 2 . . . A 6 VAL HG13 . 18822 1 36 . 1 1 6 6 VAL HG21 H 1 1.126 0.02 . 2 . . . A 6 VAL HG21 . 18822 1 37 . 1 1 6 6 VAL HG22 H 1 1.126 0.02 . 2 . . . A 6 VAL HG22 . 18822 1 38 . 1 1 6 6 VAL HG23 H 1 1.126 0.02 . 2 . . . A 6 VAL HG23 . 18822 1 39 . 1 1 6 6 VAL CA C 13 66.470 0.20 . 1 . . . A 6 VAL CA . 18822 1 40 . 1 1 6 6 VAL N N 15 115.379 0.20 . 1 . . . A 6 VAL N . 18822 1 41 . 1 1 7 7 THR H H 1 7.706 0.02 . 1 . . . A 7 THR H . 18822 1 42 . 1 1 7 7 THR HA H 1 3.964 0.02 . 1 . . . A 7 THR HA . 18822 1 43 . 1 1 7 7 THR HB H 1 3.936 0.02 . 1 . . . A 7 THR HB . 18822 1 44 . 1 1 7 7 THR HG21 H 1 1.269 0.02 . 1 . . . A 7 THR HG21 . 18822 1 45 . 1 1 7 7 THR HG22 H 1 1.269 0.02 . 1 . . . A 7 THR HG22 . 18822 1 46 . 1 1 7 7 THR HG23 H 1 1.269 0.02 . 1 . . . A 7 THR HG23 . 18822 1 47 . 1 1 7 7 THR CA C 13 68.370 0.20 . 1 . . . A 7 THR CA . 18822 1 48 . 1 1 7 7 THR N N 15 115.692 0.20 . 1 . . . A 7 THR N . 18822 1 49 . 1 1 8 8 TYR H H 1 8.100 0.02 . 1 . . . A 8 TYR H . 18822 1 50 . 1 1 8 8 TYR HA H 1 4.209 0.02 . 1 . . . A 8 TYR HA . 18822 1 51 . 1 1 8 8 TYR HB2 H 1 3.211 0.02 . 2 . . . A 8 TYR HB2 . 18822 1 52 . 1 1 8 8 TYR HB3 H 1 3.211 0.02 . 2 . . . A 8 TYR HB3 . 18822 1 53 . 1 1 8 8 TYR CA C 13 61.670 0.20 . 1 . . . A 8 TYR CA . 18822 1 54 . 1 1 8 8 TYR N N 15 120.854 0.20 . 1 . . . A 8 TYR N . 18822 1 55 . 1 1 9 9 LEU H H 1 8.006 0.02 . 1 . . . A 9 LEU H . 18822 1 56 . 1 1 9 9 LEU HA H 1 3.965 0.02 . 1 . . . A 9 LEU HA . 18822 1 57 . 1 1 9 9 LEU HB2 H 1 1.987 0.02 . 2 . . . A 9 LEU HB2 . 18822 1 58 . 1 1 9 9 LEU HB3 H 1 1.609 0.02 . 2 . . . A 9 LEU HB3 . 18822 1 59 . 1 1 9 9 LEU HG H 1 1.580 0.02 . 1 . . . A 9 LEU HG . 18822 1 60 . 1 1 9 9 LEU HD11 H 1 0.980 0.02 . 2 . . . A 9 LEU HD11 . 18822 1 61 . 1 1 9 9 LEU HD12 H 1 0.980 0.02 . 2 . . . A 9 LEU HD12 . 18822 1 62 . 1 1 9 9 LEU HD13 H 1 0.980 0.02 . 2 . . . A 9 LEU HD13 . 18822 1 63 . 1 1 9 9 LEU HD21 H 1 0.980 0.02 . 2 . . . A 9 LEU HD21 . 18822 1 64 . 1 1 9 9 LEU HD22 H 1 0.980 0.02 . 2 . . . A 9 LEU HD22 . 18822 1 65 . 1 1 9 9 LEU HD23 H 1 0.980 0.02 . 2 . . . A 9 LEU HD23 . 18822 1 66 . 1 1 9 9 LEU CA C 13 58.090 0.20 . 1 . . . A 9 LEU CA . 18822 1 67 . 1 1 9 9 LEU N N 15 117.686 0.20 . 1 . . . A 9 LEU N . 18822 1 68 . 1 1 10 10 ALA H H 1 8.320 0.02 . 1 . . . A 10 ALA H . 18822 1 69 . 1 1 10 10 ALA HA H 1 4.072 0.02 . 1 . . . A 10 ALA HA . 18822 1 70 . 1 1 10 10 ALA HB1 H 1 1.574 0.02 . 1 . . . A 10 ALA HB1 . 18822 1 71 . 1 1 10 10 ALA HB2 H 1 1.574 0.02 . 1 . . . A 10 ALA HB2 . 18822 1 72 . 1 1 10 10 ALA HB3 H 1 1.574 0.02 . 1 . . . A 10 ALA HB3 . 18822 1 73 . 1 1 10 10 ALA CA C 13 55.460 0.20 . 1 . . . A 10 ALA CA . 18822 1 74 . 1 1 10 10 ALA N N 15 121.286 0.20 . 1 . . . A 10 ALA N . 18822 1 75 . 1 1 11 11 LEU H H 1 8.158 0.02 . 1 . . . A 11 LEU H . 18822 1 76 . 1 1 11 11 LEU HA H 1 4.053 0.02 . 1 . . . A 11 LEU HA . 18822 1 77 . 1 1 11 11 LEU HB2 H 1 1.929 0.02 . 2 . . . A 11 LEU HB2 . 18822 1 78 . 1 1 11 11 LEU HB3 H 1 1.868 0.02 . 2 . . . A 11 LEU HB3 . 18822 1 79 . 1 1 11 11 LEU HG H 1 1.578 0.02 . 1 . . . A 11 LEU HG . 18822 1 80 . 1 1 11 11 LEU HD11 H 1 0.924 0.02 . 2 . . . A 11 LEU HD11 . 18822 1 81 . 1 1 11 11 LEU HD12 H 1 0.924 0.02 . 2 . . . A 11 LEU HD12 . 18822 1 82 . 1 1 11 11 LEU HD13 H 1 0.924 0.02 . 2 . . . A 11 LEU HD13 . 18822 1 83 . 1 1 11 11 LEU HD21 H 1 0.924 0.02 . 2 . . . A 11 LEU HD21 . 18822 1 84 . 1 1 11 11 LEU HD22 H 1 0.924 0.02 . 2 . . . A 11 LEU HD22 . 18822 1 85 . 1 1 11 11 LEU HD23 H 1 0.924 0.02 . 2 . . . A 11 LEU HD23 . 18822 1 86 . 1 1 11 11 LEU CA C 13 61.490 0.20 . 1 . . . A 11 LEU CA . 18822 1 87 . 1 1 11 11 LEU N N 15 119.311 0.20 . 1 . . . A 11 LEU N . 18822 1 88 . 1 1 12 12 LEU H H 1 8.211 0.02 . 1 . . . A 12 LEU H . 18822 1 89 . 1 1 12 12 LEU HA H 1 3.979 0.02 . 1 . . . A 12 LEU HA . 18822 1 90 . 1 1 12 12 LEU HB2 H 1 1.735 0.02 . 2 . . . A 12 LEU HB2 . 18822 1 91 . 1 1 12 12 LEU HB3 H 1 1.567 0.02 . 2 . . . A 12 LEU HB3 . 18822 1 92 . 1 1 12 12 LEU HD11 H 1 0.822 0.02 . 2 . . . A 12 LEU HD11 . 18822 1 93 . 1 1 12 12 LEU HD12 H 1 0.822 0.02 . 2 . . . A 12 LEU HD12 . 18822 1 94 . 1 1 12 12 LEU HD13 H 1 0.822 0.02 . 2 . . . A 12 LEU HD13 . 18822 1 95 . 1 1 12 12 LEU HD21 H 1 0.822 0.02 . 2 . . . A 12 LEU HD21 . 18822 1 96 . 1 1 12 12 LEU HD22 H 1 0.822 0.02 . 2 . . . A 12 LEU HD22 . 18822 1 97 . 1 1 12 12 LEU HD23 H 1 0.822 0.02 . 2 . . . A 12 LEU HD23 . 18822 1 98 . 1 1 12 12 LEU CA C 13 58.090 0.20 . 1 . . . A 12 LEU CA . 18822 1 99 . 1 1 12 12 LEU N N 15 119.405 0.20 . 1 . . . A 12 LEU N . 18822 1 100 . 1 1 13 13 ALA H H 1 8.353 0.02 . 1 . . . A 13 ALA H . 18822 1 101 . 1 1 13 13 ALA HA H 1 3.996 0.02 . 1 . . . A 13 ALA HA . 18822 1 102 . 1 1 13 13 ALA HB1 H 1 1.544 0.02 . 1 . . . A 13 ALA HB1 . 18822 1 103 . 1 1 13 13 ALA HB2 H 1 1.544 0.02 . 1 . . . A 13 ALA HB2 . 18822 1 104 . 1 1 13 13 ALA HB3 H 1 1.544 0.02 . 1 . . . A 13 ALA HB3 . 18822 1 105 . 1 1 13 13 ALA CA C 13 55.060 0.20 . 1 . . . A 13 ALA CA . 18822 1 106 . 1 1 13 13 ALA N N 15 120.690 0.20 . 1 . . . A 13 ALA N . 18822 1 107 . 1 1 14 14 ALA H H 1 8.140 0.02 . 1 . . . A 14 ALA H . 18822 1 108 . 1 1 14 14 ALA HA H 1 4.007 0.02 . 1 . . . A 14 ALA HA . 18822 1 109 . 1 1 14 14 ALA HB1 H 1 1.447 0.02 . 1 . . . A 14 ALA HB1 . 18822 1 110 . 1 1 14 14 ALA HB2 H 1 1.447 0.02 . 1 . . . A 14 ALA HB2 . 18822 1 111 . 1 1 14 14 ALA HB3 H 1 1.447 0.02 . 1 . . . A 14 ALA HB3 . 18822 1 112 . 1 1 14 14 ALA CA C 13 55.070 0.20 . 1 . . . A 14 ALA CA . 18822 1 113 . 1 1 14 14 ALA N N 15 119.292 0.20 . 1 . . . A 14 ALA N . 18822 1 114 . 1 1 15 15 PHE H H 1 8.272 0.02 . 1 . . . A 15 PHE H . 18822 1 115 . 1 1 15 15 PHE HA H 1 4.352 0.02 . 1 . . . A 15 PHE HA . 18822 1 116 . 1 1 15 15 PHE HB2 H 1 3.262 0.02 . 2 . . . A 15 PHE HB2 . 18822 1 117 . 1 1 15 15 PHE HB3 H 1 3.200 0.02 . 2 . . . A 15 PHE HB3 . 18822 1 118 . 1 1 15 15 PHE CA C 13 60.070 0.20 . 1 . . . A 15 PHE CA . 18822 1 119 . 1 1 15 15 PHE N N 15 119.448 0.20 . 1 . . . A 15 PHE N . 18822 1 120 . 1 1 16 16 LYS H H 1 7.959 0.02 . 1 . . . A 16 LYS H . 18822 1 121 . 1 1 16 16 LYS HA H 1 4.262 0.02 . 1 . . . A 16 LYS HA . 18822 1 122 . 1 1 16 16 LYS HB2 H 1 1.997 0.02 . 2 . . . A 16 LYS HB2 . 18822 1 123 . 1 1 16 16 LYS HB3 H 1 1.997 0.02 . 2 . . . A 16 LYS HB3 . 18822 1 124 . 1 1 16 16 LYS HD2 H 1 1.624 0.02 . 2 . . . A 16 LYS HD2 . 18822 1 125 . 1 1 16 16 LYS HD3 H 1 1.704 0.02 . 2 . . . A 16 LYS HD3 . 18822 1 126 . 1 1 16 16 LYS HE2 H 1 2.931 0.02 . 2 . . . A 16 LYS HE2 . 18822 1 127 . 1 1 16 16 LYS HE3 H 1 2.931 0.02 . 2 . . . A 16 LYS HE3 . 18822 1 128 . 1 1 16 16 LYS CA C 13 55.890 0.20 . 1 . . . A 16 LYS CA . 18822 1 129 . 1 1 16 16 LYS N N 15 116.153 0.20 . 1 . . . A 16 LYS N . 18822 1 130 . 1 1 17 17 VAL H H 1 7.991 0.02 . 1 . . . A 17 VAL H . 18822 1 131 . 1 1 17 17 VAL HA H 1 4.001 0.02 . 1 . . . A 17 VAL HA . 18822 1 132 . 1 1 17 17 VAL HB H 1 2.239 0.02 . 1 . . . A 17 VAL HB . 18822 1 133 . 1 1 17 17 VAL HG11 H 1 0.974 0.02 . 2 . . . A 17 VAL HG11 . 18822 1 134 . 1 1 17 17 VAL HG12 H 1 0.974 0.02 . 2 . . . A 17 VAL HG12 . 18822 1 135 . 1 1 17 17 VAL HG13 H 1 0.974 0.02 . 2 . . . A 17 VAL HG13 . 18822 1 136 . 1 1 17 17 VAL HG21 H 1 1.063 0.02 . 2 . . . A 17 VAL HG21 . 18822 1 137 . 1 1 17 17 VAL HG22 H 1 1.063 0.02 . 2 . . . A 17 VAL HG22 . 18822 1 138 . 1 1 17 17 VAL HG23 H 1 1.063 0.02 . 2 . . . A 17 VAL HG23 . 18822 1 139 . 1 1 17 17 VAL CA C 13 63.540 0.20 . 1 . . . A 17 VAL CA . 18822 1 140 . 1 1 17 17 VAL N N 15 116.676 0.20 . 1 . . . A 17 VAL N . 18822 1 141 . 1 1 18 18 ARG H H 1 8.075 0.02 . 1 . . . A 18 ARG H . 18822 1 142 . 1 1 18 18 ARG HA H 1 4.414 0.02 . 1 . . . A 18 ARG HA . 18822 1 143 . 1 1 18 18 ARG HB2 H 1 1.938 0.02 . 2 . . . A 18 ARG HB2 . 18822 1 144 . 1 1 18 18 ARG HB3 H 1 1.938 0.02 . 2 . . . A 18 ARG HB3 . 18822 1 145 . 1 1 18 18 ARG HG2 H 1 1.767 0.02 . 2 . . . A 18 ARG HG2 . 18822 1 146 . 1 1 18 18 ARG HG3 H 1 1.634 0.02 . 2 . . . A 18 ARG HG3 . 18822 1 147 . 1 1 18 18 ARG HD2 H 1 3.169 0.02 . 2 . . . A 18 ARG HD2 . 18822 1 148 . 1 1 18 18 ARG HD3 H 1 3.169 0.02 . 2 . . . A 18 ARG HD3 . 18822 1 149 . 1 1 18 18 ARG HE H 1 7.477 0.02 . 1 . . . A 18 ARG HE . 18822 1 150 . 1 1 18 18 ARG CA C 13 58.030 0.20 . 1 . . . A 18 ARG CA . 18822 1 151 . 1 1 18 18 ARG N N 15 120.422 0.20 . 1 . . . A 18 ARG N . 18822 1 152 . 1 1 19 19 PRO HA H 1 4.370 0.02 . 1 . . . A 19 PRO HA . 18822 1 153 . 1 1 19 19 PRO HB2 H 1 2.129 0.02 . 2 . . . A 19 PRO HB2 . 18822 1 154 . 1 1 19 19 PRO HB3 H 1 2.291 0.02 . 2 . . . A 19 PRO HB3 . 18822 1 155 . 1 1 19 19 PRO HG3 H 1 1.917 0.02 . 2 . . . A 19 PRO HG3 . 18822 1 156 . 1 1 19 19 PRO HD2 H 1 3.689 0.02 . 2 . . . A 19 PRO HD2 . 18822 1 157 . 1 1 19 19 PRO HD3 H 1 3.642 0.02 . 2 . . . A 19 PRO HD3 . 18822 1 158 . 1 1 19 19 PRO CA C 13 65.240 0.20 . 1 . . . A 19 PRO CA . 18822 1 159 . 1 1 20 20 THR H H 1 7.520 0.02 . 1 . . . A 20 THR H . 18822 1 160 . 1 1 20 20 THR HA H 1 4.254 0.02 . 1 . . . A 20 THR HA . 18822 1 161 . 1 1 20 20 THR HB H 1 4.020 0.02 . 1 . . . A 20 THR HB . 18822 1 162 . 1 1 20 20 THR HG21 H 1 1.244 0.02 . 1 . . . A 20 THR HG1 . 18822 1 163 . 1 1 20 20 THR HG22 H 1 1.244 0.02 . 1 . . . A 20 THR HG1 . 18822 1 164 . 1 1 20 20 THR HG23 H 1 1.244 0.02 . 1 . . . A 20 THR HG1 . 18822 1 165 . 1 1 20 20 THR CA C 13 63.960 0.20 . 1 . . . A 20 THR CA . 18822 1 166 . 1 1 20 20 THR N N 15 111.614 0.20 . 1 . . . A 20 THR N . 18822 1 167 . 1 1 21 21 PHE H H 1 8.065 0.02 . 1 . . . A 21 PHE H . 18822 1 168 . 1 1 21 21 PHE HA H 1 4.381 0.02 . 1 . . . A 21 PHE HA . 18822 1 169 . 1 1 21 21 PHE HB2 H 1 3.200 0.02 . 2 . . . A 21 PHE HB2 . 18822 1 170 . 1 1 21 21 PHE HB3 H 1 3.171 0.02 . 2 . . . A 21 PHE HB3 . 18822 1 171 . 1 1 21 21 PHE CA C 13 59.890 0.20 . 1 . . . A 21 PHE CA . 18822 1 172 . 1 1 21 21 PHE N N 15 121.158 0.20 . 1 . . . A 21 PHE N . 18822 1 173 . 1 1 22 22 ALA H H 1 8.161 0.02 . 1 . . . A 22 ALA H . 18822 1 174 . 1 1 22 22 ALA HA H 1 4.027 0.02 . 1 . . . A 22 ALA HA . 18822 1 175 . 1 1 22 22 ALA HB1 H 1 1.483 0.02 . 1 . . . A 22 ALA HB1 . 18822 1 176 . 1 1 22 22 ALA HB2 H 1 1.483 0.02 . 1 . . . A 22 ALA HB2 . 18822 1 177 . 1 1 22 22 ALA HB3 H 1 1.483 0.02 . 1 . . . A 22 ALA HB3 . 18822 1 178 . 1 1 22 22 ALA CA C 13 54.630 0.20 . 1 . . . A 22 ALA CA . 18822 1 179 . 1 1 22 22 ALA N N 15 120.586 0.20 . 1 . . . A 22 ALA N . 18822 1 180 . 1 1 23 23 ALA H H 1 7.955 0.02 . 1 . . . A 23 ALA H . 18822 1 181 . 1 1 23 23 ALA HA H 1 4.036 0.02 . 1 . . . A 23 ALA HA . 18822 1 182 . 1 1 23 23 ALA HB1 H 1 1.516 0.02 . 1 . . . A 23 ALA HB1 . 18822 1 183 . 1 1 23 23 ALA HB2 H 1 1.516 0.02 . 1 . . . A 23 ALA HB2 . 18822 1 184 . 1 1 23 23 ALA HB3 H 1 1.516 0.02 . 1 . . . A 23 ALA HB3 . 18822 1 185 . 1 1 23 23 ALA CA C 13 54.720 0.20 . 1 . . . A 23 ALA CA . 18822 1 186 . 1 1 23 23 ALA N N 15 118.530 0.20 . 1 . . . A 23 ALA N . 18822 1 187 . 1 1 24 24 GLY H H 1 7.990 0.02 . 1 . . . A 24 GLY H . 18822 1 188 . 1 1 24 24 GLY HA2 H 1 3.816 0.02 . 2 . . . A 24 GLY HA2 . 18822 1 189 . 1 1 24 24 GLY HA3 H 1 3.816 0.02 . 2 . . . A 24 GLY HA3 . 18822 1 190 . 1 1 24 24 GLY CA C 13 46.650 0.20 . 1 . . . A 24 GLY CA . 18822 1 191 . 1 1 24 24 GLY N N 15 103.400 0.20 . 1 . . . A 24 GLY N . 18822 1 192 . 1 1 25 25 LEU H H 1 7.650 0.02 . 1 . . . A 25 LEU H . 18822 1 193 . 1 1 25 25 LEU HA H 1 4.154 0.02 . 1 . . . A 25 LEU HA . 18822 1 194 . 1 1 25 25 LEU HB2 H 1 1.821 0.02 . 2 . . . A 25 LEU HB2 . 18822 1 195 . 1 1 25 25 LEU HB3 H 1 1.821 0.02 . 2 . . . A 25 LEU HB3 . 18822 1 196 . 1 1 25 25 LEU HG H 1 1.529 0.02 . 1 . . . A 25 LEU HG . 18822 1 197 . 1 1 25 25 LEU HD11 H 1 0.847 0.02 . 2 . . . A 25 LEU HD11 . 18822 1 198 . 1 1 25 25 LEU HD12 H 1 0.847 0.02 . 2 . . . A 25 LEU HD12 . 18822 1 199 . 1 1 25 25 LEU HD13 H 1 0.847 0.02 . 2 . . . A 25 LEU HD13 . 18822 1 200 . 1 1 25 25 LEU HD21 H 1 0.847 0.02 . 2 . . . A 25 LEU HD21 . 18822 1 201 . 1 1 25 25 LEU HD22 H 1 0.847 0.02 . 2 . . . A 25 LEU HD22 . 18822 1 202 . 1 1 25 25 LEU HD23 H 1 0.847 0.02 . 2 . . . A 25 LEU HD23 . 18822 1 203 . 1 1 25 25 LEU CA C 13 56.550 0.20 . 1 . . . A 25 LEU CA . 18822 1 204 . 1 1 25 25 LEU N N 15 118.196 0.20 . 1 . . . A 25 LEU N . 18822 1 205 . 1 1 26 26 LEU H H 1 7.638 0.02 . 1 . . . A 26 LEU H . 18822 1 206 . 1 1 26 26 LEU HA H 1 4.256 0.02 . 1 . . . A 26 LEU HA . 18822 1 207 . 1 1 26 26 LEU HB2 H 1 1.774 0.02 . 2 . . . A 26 LEU HB2 . 18822 1 208 . 1 1 26 26 LEU HB3 H 1 1.627 0.02 . 2 . . . A 26 LEU HB3 . 18822 1 209 . 1 1 26 26 LEU HD11 H 1 0.884 0.02 . 2 . . . A 26 LEU HD11 . 18822 1 210 . 1 1 26 26 LEU HD12 H 1 0.884 0.02 . 2 . . . A 26 LEU HD12 . 18822 1 211 . 1 1 26 26 LEU HD13 H 1 0.884 0.02 . 2 . . . A 26 LEU HD13 . 18822 1 212 . 1 1 26 26 LEU HD21 H 1 0.927 0.02 . 2 . . . A 26 LEU HD21 . 18822 1 213 . 1 1 26 26 LEU HD22 H 1 0.927 0.02 . 2 . . . A 26 LEU HD22 . 18822 1 214 . 1 1 26 26 LEU HD23 H 1 0.927 0.02 . 2 . . . A 26 LEU HD23 . 18822 1 215 . 1 1 26 26 LEU CA C 13 55.730 0.20 . 1 . . . A 26 LEU CA . 18822 1 216 . 1 1 26 26 LEU N N 15 116.901 0.20 . 1 . . . A 26 LEU N . 18822 1 217 . 1 1 27 27 LEU H H 1 7.673 0.02 . 1 . . . A 27 LEU H . 18822 1 218 . 1 1 27 27 LEU HA H 1 4.338 0.02 . 1 . . . A 27 LEU HA . 18822 1 219 . 1 1 27 27 LEU HB2 H 1 1.752 0.02 . 2 . . . A 27 LEU HB2 . 18822 1 220 . 1 1 27 27 LEU HB3 H 1 1.642 0.02 . 2 . . . A 27 LEU HB3 . 18822 1 221 . 1 1 27 27 LEU HD11 H 1 0.900 0.02 . 2 . . . A 27 LEU HD11 . 18822 1 222 . 1 1 27 27 LEU HD12 H 1 0.900 0.02 . 2 . . . A 27 LEU HD12 . 18822 1 223 . 1 1 27 27 LEU HD13 H 1 0.900 0.02 . 2 . . . A 27 LEU HD13 . 18822 1 224 . 1 1 27 27 LEU HD21 H 1 0.916 0.02 . 2 . . . A 27 LEU HD21 . 18822 1 225 . 1 1 27 27 LEU HD22 H 1 0.916 0.02 . 2 . . . A 27 LEU HD22 . 18822 1 226 . 1 1 27 27 LEU HD23 H 1 0.916 0.02 . 2 . . . A 27 LEU HD23 . 18822 1 227 . 1 1 27 27 LEU CA C 13 54.950 0.20 . 1 . . . A 27 LEU CA . 18822 1 228 . 1 1 27 27 LEU N N 15 117.617 0.20 . 1 . . . A 27 LEU N . 18822 1 229 . 1 1 28 28 ARG H H 1 7.653 0.02 . 1 . . . A 28 ARG H . 18822 1 230 . 1 1 28 28 ARG HB3 H 1 1.948 0.02 . 2 . . . A 28 ARG HB3 . 18822 1 231 . 1 1 28 28 ARG N N 15 119.190 0.20 . 1 . . . A 28 ARG N . 18822 1 stop_ save_