data_18655 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18655 _Entry.Title ; Arced helix (ArcH) NMR structure of the reovirus p14 fusion-associated small transmembrane (FAST) protein transmembrane domain (TMD) in dodecyl phosphocholine (DPC) micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-10 _Entry.Accession_date 2012-08-10 _Entry.Last_release_date 2012-09-04 _Entry.Original_release_date 2012-09-04 _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 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 Muzaddid Sarker . . . 18655 2 Tim Key . . . 18655 3 Roy Duncan . . . 18655 4 Jan Rainey . K. . 18655 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' . 18655 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ArcH . 18655 'Membrane fusion protein transmembrane domain' . 18655 'micelle/peptide complex' . 18655 'NMR structure of TMD' . 18655 'p14 FAST protein TMD' . 18655 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18655 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 8 18655 '1H chemical shifts' 279 18655 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 . . 2012-09-04 2012-08-10 original author . 18655 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LX0 'BMRB Entry Tracking System' 18655 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18655 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'A Cell-Cell Membrane Fusion Module Comprising a Transmembrane Arced Helix (ArcH)' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _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.Entry_ID _Citation_author.Citation_ID 1 Muzaddid Sarker . . . 18655 1 2 Tim Key . . . 18655 1 3 Jan Rainey . K. . 18655 1 4 Roy Duncan . . . 18655 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18655 _Assembly.ID 1 _Assembly.Name 'Transmembrane Arced Helix (ArcH)' _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 'Transmembrane Arced Helix (ArcH)' 1 $ArcH A . yes native no no . . . 18655 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ArcH _Entity.Sf_category entity _Entity.Sf_framecode ArcH _Entity.Entry_ID 18655 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ArcH _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 ; KKHTIWEVIAGLVALLTFLA FGFWLFKYLQKK ; _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 32 _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 3816.708 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2LX0 . "Arced Helix (Arch) Nmr Structure Of The Reovirus P14 Fusion-Associated Small Transmembrane (Fast) Protein Transmembrane Domain " . . . . . 100.00 32 100.00 100.00 3.49e-12 . . . . 18655 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 . LYS . 18655 1 2 . LYS . 18655 1 3 . HIS . 18655 1 4 . THR . 18655 1 5 . ILE . 18655 1 6 . TRP . 18655 1 7 . GLU . 18655 1 8 . VAL . 18655 1 9 . ILE . 18655 1 10 . ALA . 18655 1 11 . GLY . 18655 1 12 . LEU . 18655 1 13 . VAL . 18655 1 14 . ALA . 18655 1 15 . LEU . 18655 1 16 . LEU . 18655 1 17 . THR . 18655 1 18 . PHE . 18655 1 19 . LEU . 18655 1 20 . ALA . 18655 1 21 . PHE . 18655 1 22 . GLY . 18655 1 23 . PHE . 18655 1 24 . TRP . 18655 1 25 . LEU . 18655 1 26 . PHE . 18655 1 27 . LYS . 18655 1 28 . TYR . 18655 1 29 . LEU . 18655 1 30 . GLN . 18655 1 31 . LYS . 18655 1 32 . LYS . 18655 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 18655 1 . LYS 2 2 18655 1 . HIS 3 3 18655 1 . THR 4 4 18655 1 . ILE 5 5 18655 1 . TRP 6 6 18655 1 . GLU 7 7 18655 1 . VAL 8 8 18655 1 . ILE 9 9 18655 1 . ALA 10 10 18655 1 . GLY 11 11 18655 1 . LEU 12 12 18655 1 . VAL 13 13 18655 1 . ALA 14 14 18655 1 . LEU 15 15 18655 1 . LEU 16 16 18655 1 . THR 17 17 18655 1 . PHE 18 18 18655 1 . LEU 19 19 18655 1 . ALA 20 20 18655 1 . PHE 21 21 18655 1 . GLY 22 22 18655 1 . PHE 23 23 18655 1 . TRP 24 24 18655 1 . LEU 25 25 18655 1 . PHE 26 26 18655 1 . LYS 27 27 18655 1 . TYR 28 28 18655 1 . LEU 29 29 18655 1 . GLN 30 30 18655 1 . LYS 31 31 18655 1 . LYS 32 32 18655 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 18655 _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 $ArcH . 226613 virus . 'Reptilian orthoreovirus' 'Reptilian orthoreovirus' . . Viruses . Reptilian orthoreovirus . . . . . . . . . . . . . . . . . . . . . 18655 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 18655 _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 $ArcH . 'chemical synthesis' 'Reptilian orthoreovirus' . . . Reptilian orthoreovirus . . . . . . . . . . . . . 'Not applicable' . . 'Not applicable' . . . . . . 18655 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18655 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.75 mM p14 TMD peptide, 150 mM deuterated dodecyl phosphocholine (DPC), 0.5 mM sodium 2,2-dimethyl-2-silapentane-5-sulfonate (DSS), 0.2 mM sodium azide, 20 mM sodium acetate, pH 5, 37 degree celcius' _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 'p14 TMD peptide' 'Partial 15N (8 of 32 amino acids)' . . 1 $ArcH . . 0.75 . . mM . . . . 18655 1 2 DPC [U-2H] . . . . . . 150 . . mM . . . . 18655 1 3 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 18655 1 4 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mM . . . . 18655 1 5 'sodium acetate' [U-2H] . . . . . . 20 . . mM . . . . 18655 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18655 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18655 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 18655 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5 . pH 18655 1 pressure 1 . atm 18655 1 temperature 310 . K 18655 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18655 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18655 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18655 1 'structure solution' 18655 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18655 _Software.ID 2 _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' . . 18655 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18655 2 processing 18655 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18655 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18655 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18655 3 'peak picking' 18655 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18655 _Software.ID 4 _Software.Name Molmol _Software.Version 2k.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18655 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'ensemble superposition' 18655 4 'RMSD calculation' 18655 4 visualization 18655 4 stop_ save_ save_UCSF_Chimera _Software.Sf_category software _Software.Sf_framecode UCSF_Chimera _Software.Entry_ID 18655 _Software.ID 5 _Software.Name Chimera _Software.Version 1.6.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Pettersen, Goddard, Huang, Couch, Greenblatt, Meng, Ferrin' . . 18655 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Distance measurement' 18655 5 visualization 18655 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 18655 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version 3.5.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 18655 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Ramachandran plot statistics' 18655 6 'structure validation' 18655 6 stop_ save_ save_DSSP _Software.Sf_category software _Software.Sf_framecode DSSP _Software.Entry_ID 18655 _Software.ID 7 _Software.Name DSSP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kabsch, Sander; Joosten, Te Beek, Krieger, Hekkelman, Hooft, Schneider, Sander, Vriend' . . 18655 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'secondary structure analysis' 18655 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18655 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI 5mm probe' _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 18655 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 'TCI 5mm probe' . . 18655 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 18655 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18655 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18655 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18655 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18655 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18655 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 18655 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18655 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18655 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 18655 _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' . . . 18655 1 2 '2D 1H-1H TOCSY' . . . 18655 1 3 '2D 1H-1H NOESY' . . . 18655 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 LYS HB2 H 1 1.832 0.002 . 2 . . . A 1 LYS HB2 . 18655 1 2 . 1 1 1 1 LYS HB3 H 1 1.832 0.002 . 2 . . . A 1 LYS HB3 . 18655 1 3 . 1 1 1 1 LYS HG2 H 1 1.287 0.000 . 2 . . . A 1 LYS HG2 . 18655 1 4 . 1 1 1 1 LYS HG3 H 1 1.287 0.000 . 2 . . . A 1 LYS HG3 . 18655 1 5 . 1 1 1 1 LYS HD2 H 1 1.684 0.000 . 2 . . . A 1 LYS HD2 . 18655 1 6 . 1 1 1 1 LYS HD3 H 1 1.684 0.000 . 2 . . . A 1 LYS HD3 . 18655 1 7 . 1 1 1 1 LYS HE2 H 1 2.974 0.003 . 2 . . . A 1 LYS HE2 . 18655 1 8 . 1 1 1 1 LYS HE3 H 1 2.974 0.003 . 2 . . . A 1 LYS HE3 . 18655 1 9 . 1 1 2 2 LYS HA H 1 4.300 0.003 . 1 . . . A 2 LYS HA . 18655 1 10 . 1 1 2 2 LYS HB2 H 1 1.745 0.004 . 2 . . . A 2 LYS HB2 . 18655 1 11 . 1 1 2 2 LYS HB3 H 1 1.745 0.004 . 2 . . . A 2 LYS HB3 . 18655 1 12 . 1 1 2 2 LYS HG2 H 1 1.398 0.006 . 2 . . . A 2 LYS HG2 . 18655 1 13 . 1 1 2 2 LYS HG3 H 1 1.398 0.006 . 2 . . . A 2 LYS HG3 . 18655 1 14 . 1 1 2 2 LYS HD2 H 1 1.682 0.002 . 2 . . . A 2 LYS HD2 . 18655 1 15 . 1 1 2 2 LYS HD3 H 1 1.682 0.002 . 2 . . . A 2 LYS HD3 . 18655 1 16 . 1 1 2 2 LYS HE2 H 1 2.977 0.001 . 2 . . . A 2 LYS HE2 . 18655 1 17 . 1 1 2 2 LYS HE3 H 1 2.977 0.001 . 2 . . . A 2 LYS HE3 . 18655 1 18 . 1 1 3 3 HIS H H 1 8.759 0.003 . 1 . . . A 3 HIS H . 18655 1 19 . 1 1 3 3 HIS HA H 1 4.999 0.002 . 1 . . . A 3 HIS HA . 18655 1 20 . 1 1 3 3 HIS HB2 H 1 3.153 0.005 . 2 . . . A 3 HIS HB2 . 18655 1 21 . 1 1 3 3 HIS HB3 H 1 3.041 0.003 . 2 . . . A 3 HIS HB3 . 18655 1 22 . 1 1 3 3 HIS HD1 H 1 11.126 0.003 . 1 . . . A 3 HIS HD1 . 18655 1 23 . 1 1 3 3 HIS HD2 H 1 7.319 0.002 . 1 . . . A 3 HIS HD2 . 18655 1 24 . 1 1 3 3 HIS HE1 H 1 7.401 0.004 . 1 . . . A 3 HIS HE1 . 18655 1 25 . 1 1 4 4 THR H H 1 8.240 0.003 . 1 . . . A 4 THR H . 18655 1 26 . 1 1 4 4 THR HA H 1 4.578 0.002 . 1 . . . A 4 THR HA . 18655 1 27 . 1 1 4 4 THR HG21 H 1 1.331 0.002 . 1 . . . A 4 THR HG21 . 18655 1 28 . 1 1 4 4 THR HG22 H 1 1.331 0.002 . 1 . . . A 4 THR HG22 . 18655 1 29 . 1 1 4 4 THR HG23 H 1 1.331 0.002 . 1 . . . A 4 THR HG23 . 18655 1 30 . 1 1 5 5 ILE H H 1 8.947 0.003 . 1 . . . A 5 ILE H . 18655 1 31 . 1 1 5 5 ILE HA H 1 3.866 0.002 . 1 . . . A 5 ILE HA . 18655 1 32 . 1 1 5 5 ILE HB H 1 1.806 0.004 . 1 . . . A 5 ILE HB . 18655 1 33 . 1 1 5 5 ILE HG12 H 1 1.300 0.006 . 2 . . . A 5 ILE HG12 . 18655 1 34 . 1 1 5 5 ILE HG13 H 1 1.084 0.005 . 2 . . . A 5 ILE HG13 . 18655 1 35 . 1 1 5 5 ILE HG21 H 1 0.798 0.003 . 1 . . . A 5 ILE HG21 . 18655 1 36 . 1 1 5 5 ILE HG22 H 1 0.798 0.003 . 1 . . . A 5 ILE HG22 . 18655 1 37 . 1 1 5 5 ILE HG23 H 1 0.798 0.003 . 1 . . . A 5 ILE HG23 . 18655 1 38 . 1 1 5 5 ILE HD11 H 1 0.518 0.001 . 1 . . . A 5 ILE HD11 . 18655 1 39 . 1 1 5 5 ILE HD12 H 1 0.518 0.001 . 1 . . . A 5 ILE HD12 . 18655 1 40 . 1 1 5 5 ILE HD13 H 1 0.518 0.001 . 1 . . . A 5 ILE HD13 . 18655 1 41 . 1 1 6 6 TRP H H 1 7.389 0.004 . 1 . . . A 6 TRP H . 18655 1 42 . 1 1 6 6 TRP HA H 1 4.383 0.002 . 1 . . . A 6 TRP HA . 18655 1 43 . 1 1 6 6 TRP HB2 H 1 3.320 0.005 . 2 . . . A 6 TRP HB2 . 18655 1 44 . 1 1 6 6 TRP HB3 H 1 3.259 0.003 . 2 . . . A 6 TRP HB3 . 18655 1 45 . 1 1 6 6 TRP HD1 H 1 7.403 0.003 . 1 . . . A 6 TRP HD1 . 18655 1 46 . 1 1 6 6 TRP HE1 H 1 10.631 0.003 . 1 . . . A 6 TRP HE1 . 18655 1 47 . 1 1 6 6 TRP HE3 H 1 7.457 0.003 . 1 . . . A 6 TRP HE3 . 18655 1 48 . 1 1 6 6 TRP HZ2 H 1 7.512 0.003 . 1 . . . A 6 TRP HZ2 . 18655 1 49 . 1 1 6 6 TRP HZ3 H 1 6.919 0.003 . 1 . . . A 6 TRP HZ3 . 18655 1 50 . 1 1 6 6 TRP HH2 H 1 7.092 0.003 . 1 . . . A 6 TRP HH2 . 18655 1 51 . 1 1 7 7 GLU H H 1 7.642 0.002 . 1 . . . A 7 GLU H . 18655 1 52 . 1 1 7 7 GLU HA H 1 3.898 0.003 . 1 . . . A 7 GLU HA . 18655 1 53 . 1 1 7 7 GLU HB2 H 1 2.240 0.004 . 2 . . . A 7 GLU HB2 . 18655 1 54 . 1 1 7 7 GLU HB3 H 1 2.075 0.004 . 2 . . . A 7 GLU HB3 . 18655 1 55 . 1 1 7 7 GLU HG2 H 1 2.480 0.003 . 2 . . . A 7 GLU HG2 . 18655 1 56 . 1 1 7 7 GLU HG3 H 1 2.431 0.005 . 2 . . . A 7 GLU HG3 . 18655 1 57 . 1 1 8 8 VAL H H 1 7.560 0.003 . 1 . . . A 8 VAL H . 18655 1 58 . 1 1 8 8 VAL HA H 1 3.549 0.002 . 1 . . . A 8 VAL HA . 18655 1 59 . 1 1 8 8 VAL HB H 1 2.261 0.003 . 1 . . . A 8 VAL HB . 18655 1 60 . 1 1 8 8 VAL HG11 H 1 1.009 0.002 . 2 . . . A 8 VAL HG11 . 18655 1 61 . 1 1 8 8 VAL HG12 H 1 1.009 0.002 . 2 . . . A 8 VAL HG12 . 18655 1 62 . 1 1 8 8 VAL HG13 H 1 1.009 0.002 . 2 . . . A 8 VAL HG13 . 18655 1 63 . 1 1 8 8 VAL HG21 H 1 0.883 0.004 . 2 . . . A 8 VAL HG21 . 18655 1 64 . 1 1 8 8 VAL HG22 H 1 0.883 0.004 . 2 . . . A 8 VAL HG22 . 18655 1 65 . 1 1 8 8 VAL HG23 H 1 0.883 0.004 . 2 . . . A 8 VAL HG23 . 18655 1 66 . 1 1 9 9 ILE H H 1 8.276 0.004 . 1 . . . A 9 ILE H . 18655 1 67 . 1 1 9 9 ILE HA H 1 3.553 0.005 . 1 . . . A 9 ILE HA . 18655 1 68 . 1 1 9 9 ILE HB H 1 1.949 0.002 . 1 . . . A 9 ILE HB . 18655 1 69 . 1 1 9 9 ILE HG12 H 1 1.004 0.004 . 2 . . . A 9 ILE HG12 . 18655 1 70 . 1 1 9 9 ILE HG13 H 1 1.004 0.004 . 2 . . . A 9 ILE HG13 . 18655 1 71 . 1 1 9 9 ILE HG21 H 1 0.903 0.003 . 1 . . . A 9 ILE HG21 . 18655 1 72 . 1 1 9 9 ILE HG22 H 1 0.903 0.003 . 1 . . . A 9 ILE HG22 . 18655 1 73 . 1 1 9 9 ILE HG23 H 1 0.903 0.003 . 1 . . . A 9 ILE HG23 . 18655 1 74 . 1 1 9 9 ILE HD11 H 1 0.571 0.003 . 1 . . . A 9 ILE HD11 . 18655 1 75 . 1 1 9 9 ILE HD12 H 1 0.571 0.003 . 1 . . . A 9 ILE HD12 . 18655 1 76 . 1 1 9 9 ILE HD13 H 1 0.571 0.003 . 1 . . . A 9 ILE HD13 . 18655 1 77 . 1 1 10 10 ALA H H 1 8.386 0.003 . 1 . . . A 10 ALA H . 18655 1 78 . 1 1 10 10 ALA HA H 1 3.905 0.002 . 1 . . . A 10 ALA HA . 18655 1 79 . 1 1 10 10 ALA HB1 H 1 1.471 0.004 . 1 . . . A 10 ALA HB1 . 18655 1 80 . 1 1 10 10 ALA HB2 H 1 1.471 0.004 . 1 . . . A 10 ALA HB2 . 18655 1 81 . 1 1 10 10 ALA HB3 H 1 1.471 0.004 . 1 . . . A 10 ALA HB3 . 18655 1 82 . 1 1 10 10 ALA N N 15 120.595 0.000 . 1 . . . A 10 ALA N . 18655 1 83 . 1 1 11 11 GLY H H 1 8.272 0.005 . 1 . . . A 11 GLY H . 18655 1 84 . 1 1 11 11 GLY HA2 H 1 3.644 0.005 . 2 . . . A 11 GLY HA2 . 18655 1 85 . 1 1 11 11 GLY HA3 H 1 3.644 0.005 . 2 . . . A 11 GLY HA3 . 18655 1 86 . 1 1 12 12 LEU H H 1 8.401 0.003 . 1 . . . A 12 LEU H . 18655 1 87 . 1 1 12 12 LEU HA H 1 4.050 0.003 . 1 . . . A 12 LEU HA . 18655 1 88 . 1 1 12 12 LEU HB2 H 1 1.817 0.003 . 2 . . . A 12 LEU HB2 . 18655 1 89 . 1 1 12 12 LEU HB3 H 1 1.656 0.004 . 2 . . . A 12 LEU HB3 . 18655 1 90 . 1 1 12 12 LEU HG H 1 1.754 0.002 . 1 . . . A 12 LEU HG . 18655 1 91 . 1 1 12 12 LEU HD11 H 1 0.822 0.003 . 2 . . . A 12 LEU HD11 . 18655 1 92 . 1 1 12 12 LEU HD12 H 1 0.822 0.003 . 2 . . . A 12 LEU HD12 . 18655 1 93 . 1 1 12 12 LEU HD13 H 1 0.822 0.003 . 2 . . . A 12 LEU HD13 . 18655 1 94 . 1 1 12 12 LEU HD21 H 1 0.793 0.004 . 2 . . . A 12 LEU HD21 . 18655 1 95 . 1 1 12 12 LEU HD22 H 1 0.793 0.004 . 2 . . . A 12 LEU HD22 . 18655 1 96 . 1 1 12 12 LEU HD23 H 1 0.793 0.004 . 2 . . . A 12 LEU HD23 . 18655 1 97 . 1 1 12 12 LEU N N 15 121.657 0.000 . 1 . . . A 12 LEU N . 18655 1 98 . 1 1 13 13 VAL H H 1 8.590 0.003 . 1 . . . A 13 VAL H . 18655 1 99 . 1 1 13 13 VAL HA H 1 3.474 0.003 . 1 . . . A 13 VAL HA . 18655 1 100 . 1 1 13 13 VAL HB H 1 2.194 0.005 . 1 . . . A 13 VAL HB . 18655 1 101 . 1 1 13 13 VAL HG11 H 1 1.000 0.002 . 2 . . . A 13 VAL HG11 . 18655 1 102 . 1 1 13 13 VAL HG12 H 1 1.000 0.002 . 2 . . . A 13 VAL HG12 . 18655 1 103 . 1 1 13 13 VAL HG13 H 1 1.000 0.002 . 2 . . . A 13 VAL HG13 . 18655 1 104 . 1 1 13 13 VAL HG21 H 1 0.833 0.002 . 2 . . . A 13 VAL HG21 . 18655 1 105 . 1 1 13 13 VAL HG22 H 1 0.833 0.002 . 2 . . . A 13 VAL HG22 . 18655 1 106 . 1 1 13 13 VAL HG23 H 1 0.833 0.002 . 2 . . . A 13 VAL HG23 . 18655 1 107 . 1 1 14 14 ALA H H 1 8.524 0.003 . 1 . . . A 14 ALA H . 18655 1 108 . 1 1 14 14 ALA HA H 1 3.863 0.003 . 1 . . . A 14 ALA HA . 18655 1 109 . 1 1 14 14 ALA HB1 H 1 1.432 0.002 . 1 . . . A 14 ALA HB1 . 18655 1 110 . 1 1 14 14 ALA HB2 H 1 1.432 0.002 . 1 . . . A 14 ALA HB2 . 18655 1 111 . 1 1 14 14 ALA HB3 H 1 1.432 0.002 . 1 . . . A 14 ALA HB3 . 18655 1 112 . 1 1 14 14 ALA N N 15 124.024 0.000 . 1 . . . A 14 ALA N . 18655 1 113 . 1 1 15 15 LEU H H 1 8.309 0.003 . 1 . . . A 15 LEU H . 18655 1 114 . 1 1 15 15 LEU HA H 1 4.017 0.003 . 1 . . . A 15 LEU HA . 18655 1 115 . 1 1 15 15 LEU HB2 H 1 1.902 0.003 . 2 . . . A 15 LEU HB2 . 18655 1 116 . 1 1 15 15 LEU HB3 H 1 1.902 0.003 . 2 . . . A 15 LEU HB3 . 18655 1 117 . 1 1 15 15 LEU HG H 1 1.672 0.003 . 1 . . . A 15 LEU HG . 18655 1 118 . 1 1 15 15 LEU HD11 H 1 0.886 0.003 . 2 . . . A 15 LEU HD11 . 18655 1 119 . 1 1 15 15 LEU HD12 H 1 0.886 0.003 . 2 . . . A 15 LEU HD12 . 18655 1 120 . 1 1 15 15 LEU HD13 H 1 0.886 0.003 . 2 . . . A 15 LEU HD13 . 18655 1 121 . 1 1 15 15 LEU HD21 H 1 0.830 0.003 . 2 . . . A 15 LEU HD21 . 18655 1 122 . 1 1 15 15 LEU HD22 H 1 0.830 0.003 . 2 . . . A 15 LEU HD22 . 18655 1 123 . 1 1 15 15 LEU HD23 H 1 0.830 0.003 . 2 . . . A 15 LEU HD23 . 18655 1 124 . 1 1 16 16 LEU H H 1 8.523 0.002 . 1 . . . A 16 LEU H . 18655 1 125 . 1 1 16 16 LEU HA H 1 3.964 0.005 . 1 . . . A 16 LEU HA . 18655 1 126 . 1 1 16 16 LEU HB2 H 1 1.894 0.005 . 2 . . . A 16 LEU HB2 . 18655 1 127 . 1 1 16 16 LEU HB3 H 1 1.894 0.005 . 2 . . . A 16 LEU HB3 . 18655 1 128 . 1 1 16 16 LEU HG H 1 1.429 0.004 . 1 . . . A 16 LEU HG . 18655 1 129 . 1 1 16 16 LEU HD11 H 1 0.777 0.003 . 2 . . . A 16 LEU HD11 . 18655 1 130 . 1 1 16 16 LEU HD12 H 1 0.777 0.003 . 2 . . . A 16 LEU HD12 . 18655 1 131 . 1 1 16 16 LEU HD13 H 1 0.777 0.003 . 2 . . . A 16 LEU HD13 . 18655 1 132 . 1 1 16 16 LEU HD21 H 1 0.777 0.003 . 2 . . . A 16 LEU HD21 . 18655 1 133 . 1 1 16 16 LEU HD22 H 1 0.777 0.003 . 2 . . . A 16 LEU HD22 . 18655 1 134 . 1 1 16 16 LEU HD23 H 1 0.777 0.003 . 2 . . . A 16 LEU HD23 . 18655 1 135 . 1 1 16 16 LEU N N 15 117.442 0.000 . 1 . . . A 16 LEU N . 18655 1 136 . 1 1 17 17 THR H H 1 8.194 0.004 . 1 . . . A 17 THR H . 18655 1 137 . 1 1 17 17 THR HA H 1 3.690 0.003 . 1 . . . A 17 THR HA . 18655 1 138 . 1 1 17 17 THR HB H 1 4.172 0.004 . 1 . . . A 17 THR HB . 18655 1 139 . 1 1 17 17 THR HG21 H 1 0.995 0.002 . 1 . . . A 17 THR HG21 . 18655 1 140 . 1 1 17 17 THR HG22 H 1 0.995 0.002 . 1 . . . A 17 THR HG22 . 18655 1 141 . 1 1 17 17 THR HG23 H 1 0.995 0.002 . 1 . . . A 17 THR HG23 . 18655 1 142 . 1 1 18 18 PHE H H 1 8.372 0.003 . 1 . . . A 18 PHE H . 18655 1 143 . 1 1 18 18 PHE HA H 1 4.254 0.004 . 1 . . . A 18 PHE HA . 18655 1 144 . 1 1 18 18 PHE HB2 H 1 3.232 0.002 . 2 . . . A 18 PHE HB2 . 18655 1 145 . 1 1 18 18 PHE HB3 H 1 3.208 0.003 . 2 . . . A 18 PHE HB3 . 18655 1 146 . 1 1 18 18 PHE HD1 H 1 7.106 0.004 . 3 . . . A 18 PHE HD1 . 18655 1 147 . 1 1 18 18 PHE HD2 H 1 7.106 0.004 . 3 . . . A 18 PHE HD2 . 18655 1 148 . 1 1 18 18 PHE HE1 H 1 7.042 0.003 . 3 . . . A 18 PHE HE1 . 18655 1 149 . 1 1 18 18 PHE HE2 H 1 7.042 0.003 . 3 . . . A 18 PHE HE2 . 18655 1 150 . 1 1 18 18 PHE HZ H 1 6.987 0.002 . 1 . . . A 18 PHE HZ . 18655 1 151 . 1 1 18 18 PHE N N 15 121.022 0.000 . 1 . . . A 18 PHE N . 18655 1 152 . 1 1 19 19 LEU H H 1 8.521 0.002 . 1 . . . A 19 LEU H . 18655 1 153 . 1 1 19 19 LEU HA H 1 3.968 0.004 . 1 . . . A 19 LEU HA . 18655 1 154 . 1 1 19 19 LEU HB2 H 1 2.053 0.005 . 2 . . . A 19 LEU HB2 . 18655 1 155 . 1 1 19 19 LEU HB3 H 1 2.017 0.003 . 2 . . . A 19 LEU HB3 . 18655 1 156 . 1 1 19 19 LEU HG H 1 1.410 0.006 . 1 . . . A 19 LEU HG . 18655 1 157 . 1 1 19 19 LEU HD11 H 1 0.838 0.003 . 2 . . . A 19 LEU HD11 . 18655 1 158 . 1 1 19 19 LEU HD12 H 1 0.838 0.003 . 2 . . . A 19 LEU HD12 . 18655 1 159 . 1 1 19 19 LEU HD13 H 1 0.838 0.003 . 2 . . . A 19 LEU HD13 . 18655 1 160 . 1 1 19 19 LEU HD21 H 1 0.838 0.003 . 2 . . . A 19 LEU HD21 . 18655 1 161 . 1 1 19 19 LEU HD22 H 1 0.838 0.003 . 2 . . . A 19 LEU HD22 . 18655 1 162 . 1 1 19 19 LEU HD23 H 1 0.838 0.003 . 2 . . . A 19 LEU HD23 . 18655 1 163 . 1 1 20 20 ALA H H 1 8.517 0.003 . 1 . . . A 20 ALA H . 18655 1 164 . 1 1 20 20 ALA HA H 1 4.053 0.003 . 1 . . . A 20 ALA HA . 18655 1 165 . 1 1 20 20 ALA HB1 H 1 1.484 0.003 . 1 . . . A 20 ALA HB1 . 18655 1 166 . 1 1 20 20 ALA HB2 H 1 1.484 0.003 . 1 . . . A 20 ALA HB2 . 18655 1 167 . 1 1 20 20 ALA HB3 H 1 1.484 0.003 . 1 . . . A 20 ALA HB3 . 18655 1 168 . 1 1 20 20 ALA N N 15 121.004 0.000 . 1 . . . A 20 ALA N . 18655 1 169 . 1 1 21 21 PHE H H 1 8.659 0.004 . 1 . . . A 21 PHE H . 18655 1 170 . 1 1 21 21 PHE HA H 1 4.428 0.003 . 1 . . . A 21 PHE HA . 18655 1 171 . 1 1 21 21 PHE HB2 H 1 3.204 0.002 . 2 . . . A 21 PHE HB2 . 18655 1 172 . 1 1 21 21 PHE HB3 H 1 3.204 0.002 . 2 . . . A 21 PHE HB3 . 18655 1 173 . 1 1 21 21 PHE HD1 H 1 7.142 0.002 . 3 . . . A 21 PHE HD1 . 18655 1 174 . 1 1 21 21 PHE HD2 H 1 7.142 0.002 . 3 . . . A 21 PHE HD2 . 18655 1 175 . 1 1 21 21 PHE HE1 H 1 7.115 0.002 . 3 . . . A 21 PHE HE1 . 18655 1 176 . 1 1 21 21 PHE HE2 H 1 7.115 0.002 . 3 . . . A 21 PHE HE2 . 18655 1 177 . 1 1 21 21 PHE HZ H 1 7.300 0.002 . 1 . . . A 21 PHE HZ . 18655 1 178 . 1 1 22 22 GLY H H 1 8.887 0.002 . 1 . . . A 22 GLY H . 18655 1 179 . 1 1 22 22 GLY HA2 H 1 3.538 0.004 . 2 . . . A 22 GLY HA2 . 18655 1 180 . 1 1 22 22 GLY HA3 H 1 3.538 0.004 . 2 . . . A 22 GLY HA3 . 18655 1 181 . 1 1 22 22 GLY N N 15 107.120 0.000 . 1 . . . A 22 GLY N . 18655 1 182 . 1 1 23 23 PHE H H 1 8.733 0.002 . 1 . . . A 23 PHE H . 18655 1 183 . 1 1 23 23 PHE HA H 1 4.256 0.003 . 1 . . . A 23 PHE HA . 18655 1 184 . 1 1 23 23 PHE HB2 H 1 3.283 0.003 . 2 . . . A 23 PHE HB2 . 18655 1 185 . 1 1 23 23 PHE HB3 H 1 3.183 0.003 . 2 . . . A 23 PHE HB3 . 18655 1 186 . 1 1 23 23 PHE HD1 H 1 7.120 0.005 . 3 . . . A 23 PHE HD1 . 18655 1 187 . 1 1 23 23 PHE HD2 H 1 7.120 0.005 . 3 . . . A 23 PHE HD2 . 18655 1 188 . 1 1 23 23 PHE HE1 H 1 7.236 0.003 . 3 . . . A 23 PHE HE1 . 18655 1 189 . 1 1 23 23 PHE HE2 H 1 7.236 0.003 . 3 . . . A 23 PHE HE2 . 18655 1 190 . 1 1 23 23 PHE HZ H 1 7.316 0.003 . 1 . . . A 23 PHE HZ . 18655 1 191 . 1 1 24 24 TRP H H 1 8.592 0.003 . 1 . . . A 24 TRP H . 18655 1 192 . 1 1 24 24 TRP HA H 1 3.985 0.003 . 1 . . . A 24 TRP HA . 18655 1 193 . 1 1 24 24 TRP HB2 H 1 3.592 0.002 . 2 . . . A 24 TRP HB2 . 18655 1 194 . 1 1 24 24 TRP HB3 H 1 3.296 0.005 . 2 . . . A 24 TRP HB3 . 18655 1 195 . 1 1 24 24 TRP HD1 H 1 7.143 0.006 . 1 . . . A 24 TRP HD1 . 18655 1 196 . 1 1 24 24 TRP HE1 H 1 10.342 0.003 . 1 . . . A 24 TRP HE1 . 18655 1 197 . 1 1 24 24 TRP HE3 H 1 7.301 0.004 . 1 . . . A 24 TRP HE3 . 18655 1 198 . 1 1 24 24 TRP HZ2 H 1 7.158 0.003 . 1 . . . A 24 TRP HZ2 . 18655 1 199 . 1 1 24 24 TRP HZ3 H 1 6.717 0.004 . 1 . . . A 24 TRP HZ3 . 18655 1 200 . 1 1 24 24 TRP HH2 H 1 6.640 0.003 . 1 . . . A 24 TRP HH2 . 18655 1 201 . 1 1 25 25 LEU H H 1 8.925 0.003 . 1 . . . A 25 LEU H . 18655 1 202 . 1 1 25 25 LEU HA H 1 3.635 0.003 . 1 . . . A 25 LEU HA . 18655 1 203 . 1 1 25 25 LEU HB2 H 1 1.666 0.004 . 2 . . . A 25 LEU HB2 . 18655 1 204 . 1 1 25 25 LEU HB3 H 1 1.471 0.006 . 2 . . . A 25 LEU HB3 . 18655 1 205 . 1 1 25 25 LEU HG H 1 1.577 0.005 . 1 . . . A 25 LEU HG . 18655 1 206 . 1 1 25 25 LEU HD11 H 1 0.851 0.004 . 2 . . . A 25 LEU HD11 . 18655 1 207 . 1 1 25 25 LEU HD12 H 1 0.851 0.004 . 2 . . . A 25 LEU HD12 . 18655 1 208 . 1 1 25 25 LEU HD13 H 1 0.851 0.004 . 2 . . . A 25 LEU HD13 . 18655 1 209 . 1 1 25 25 LEU HD21 H 1 0.851 0.004 . 2 . . . A 25 LEU HD21 . 18655 1 210 . 1 1 25 25 LEU HD22 H 1 0.851 0.004 . 2 . . . A 25 LEU HD22 . 18655 1 211 . 1 1 25 25 LEU HD23 H 1 0.851 0.004 . 2 . . . A 25 LEU HD23 . 18655 1 212 . 1 1 26 26 PHE H H 1 8.458 0.003 . 1 . . . A 26 PHE H . 18655 1 213 . 1 1 26 26 PHE HA H 1 3.990 0.002 . 1 . . . A 26 PHE HA . 18655 1 214 . 1 1 26 26 PHE HB2 H 1 3.233 0.003 . 2 . . . A 26 PHE HB2 . 18655 1 215 . 1 1 26 26 PHE HB3 H 1 3.113 0.003 . 2 . . . A 26 PHE HB3 . 18655 1 216 . 1 1 26 26 PHE HD1 H 1 7.022 0.003 . 3 . . . A 26 PHE HD1 . 18655 1 217 . 1 1 26 26 PHE HD2 H 1 7.022 0.003 . 3 . . . A 26 PHE HD2 . 18655 1 218 . 1 1 26 26 PHE HE1 H 1 7.243 0.002 . 3 . . . A 26 PHE HE1 . 18655 1 219 . 1 1 26 26 PHE HE2 H 1 7.243 0.002 . 3 . . . A 26 PHE HE2 . 18655 1 220 . 1 1 26 26 PHE HZ H 1 7.118 0.005 . 1 . . . A 26 PHE HZ . 18655 1 221 . 1 1 27 27 LYS H H 1 7.788 0.003 . 1 . . . A 27 LYS H . 18655 1 222 . 1 1 27 27 LYS HA H 1 3.669 0.003 . 1 . . . A 27 LYS HA . 18655 1 223 . 1 1 27 27 LYS HB2 H 1 1.695 0.005 . 2 . . . A 27 LYS HB2 . 18655 1 224 . 1 1 27 27 LYS HB3 H 1 1.534 0.006 . 2 . . . A 27 LYS HB3 . 18655 1 225 . 1 1 27 27 LYS HG2 H 1 1.124 0.002 . 2 . . . A 27 LYS HG2 . 18655 1 226 . 1 1 27 27 LYS HG3 H 1 1.124 0.002 . 2 . . . A 27 LYS HG3 . 18655 1 227 . 1 1 27 27 LYS HD2 H 1 1.478 0.002 . 2 . . . A 27 LYS HD2 . 18655 1 228 . 1 1 27 27 LYS HD3 H 1 1.431 0.003 . 2 . . . A 27 LYS HD3 . 18655 1 229 . 1 1 27 27 LYS HE2 H 1 2.846 0.003 . 2 . . . A 27 LYS HE2 . 18655 1 230 . 1 1 27 27 LYS HE3 H 1 2.717 0.003 . 2 . . . A 27 LYS HE3 . 18655 1 231 . 1 1 27 27 LYS HZ1 H 1 7.241 0.002 . 1 . . . A 27 LYS HZ1 . 18655 1 232 . 1 1 27 27 LYS HZ2 H 1 7.241 0.002 . 1 . . . A 27 LYS HZ2 . 18655 1 233 . 1 1 27 27 LYS HZ3 H 1 7.241 0.002 . 1 . . . A 27 LYS HZ3 . 18655 1 234 . 1 1 28 28 TYR H H 1 8.303 0.003 . 1 . . . A 28 TYR H . 18655 1 235 . 1 1 28 28 TYR HA H 1 3.901 0.002 . 1 . . . A 28 TYR HA . 18655 1 236 . 1 1 28 28 TYR HB2 H 1 2.670 0.003 . 2 . . . A 28 TYR HB2 . 18655 1 237 . 1 1 28 28 TYR HB3 H 1 2.269 0.004 . 2 . . . A 28 TYR HB3 . 18655 1 238 . 1 1 28 28 TYR HD1 H 1 6.831 0.003 . 3 . . . A 28 TYR HD1 . 18655 1 239 . 1 1 28 28 TYR HD2 H 1 6.831 0.003 . 3 . . . A 28 TYR HD2 . 18655 1 240 . 1 1 28 28 TYR HE1 H 1 6.764 0.002 . 3 . . . A 28 TYR HE1 . 18655 1 241 . 1 1 28 28 TYR HE2 H 1 6.764 0.002 . 3 . . . A 28 TYR HE2 . 18655 1 242 . 1 1 29 29 LEU H H 1 8.039 0.003 . 1 . . . A 29 LEU H . 18655 1 243 . 1 1 29 29 LEU HA H 1 3.869 0.006 . 1 . . . A 29 LEU HA . 18655 1 244 . 1 1 29 29 LEU HB2 H 1 1.907 0.002 . 2 . . . A 29 LEU HB2 . 18655 1 245 . 1 1 29 29 LEU HB3 H 1 1.688 0.005 . 2 . . . A 29 LEU HB3 . 18655 1 246 . 1 1 29 29 LEU HG H 1 1.414 0.001 . 1 . . . A 29 LEU HG . 18655 1 247 . 1 1 29 29 LEU HD11 H 1 0.855 0.003 . 2 . . . A 29 LEU HD11 . 18655 1 248 . 1 1 29 29 LEU HD12 H 1 0.855 0.003 . 2 . . . A 29 LEU HD12 . 18655 1 249 . 1 1 29 29 LEU HD13 H 1 0.855 0.003 . 2 . . . A 29 LEU HD13 . 18655 1 250 . 1 1 29 29 LEU HD21 H 1 0.855 0.003 . 2 . . . A 29 LEU HD21 . 18655 1 251 . 1 1 29 29 LEU HD22 H 1 0.855 0.003 . 2 . . . A 29 LEU HD22 . 18655 1 252 . 1 1 29 29 LEU HD23 H 1 0.855 0.003 . 2 . . . A 29 LEU HD23 . 18655 1 253 . 1 1 29 29 LEU N N 15 116.640 0.000 . 1 . . . A 29 LEU N . 18655 1 254 . 1 1 30 30 GLN H H 1 7.346 0.004 . 1 . . . A 30 GLN H . 18655 1 255 . 1 1 30 30 GLN HA H 1 3.993 0.002 . 1 . . . A 30 GLN HA . 18655 1 256 . 1 1 30 30 GLN HB2 H 1 1.913 0.003 . 2 . . . A 30 GLN HB2 . 18655 1 257 . 1 1 30 30 GLN HB3 H 1 1.759 0.002 . 2 . . . A 30 GLN HB3 . 18655 1 258 . 1 1 30 30 GLN HG2 H 1 2.107 0.006 . 2 . . . A 30 GLN HG2 . 18655 1 259 . 1 1 30 30 GLN HG3 H 1 2.082 0.004 . 2 . . . A 30 GLN HG3 . 18655 1 260 . 1 1 30 30 GLN HE21 H 1 6.873 0.003 . 2 . . . A 30 GLN HE21 . 18655 1 261 . 1 1 30 30 GLN HE22 H 1 6.659 0.002 . 2 . . . A 30 GLN HE22 . 18655 1 262 . 1 1 31 31 LYS H H 1 7.559 0.003 . 1 . . . A 31 LYS H . 18655 1 263 . 1 1 31 31 LYS HA H 1 4.129 0.002 . 1 . . . A 31 LYS HA . 18655 1 264 . 1 1 31 31 LYS HB2 H 1 1.753 0.004 . 2 . . . A 31 LYS HB2 . 18655 1 265 . 1 1 31 31 LYS HB3 H 1 1.680 0.005 . 2 . . . A 31 LYS HB3 . 18655 1 266 . 1 1 31 31 LYS HG2 H 1 1.399 0.006 . 2 . . . A 31 LYS HG2 . 18655 1 267 . 1 1 31 31 LYS HG3 H 1 1.337 0.005 . 2 . . . A 31 LYS HG3 . 18655 1 268 . 1 1 31 31 LYS HD2 H 1 1.584 0.005 . 2 . . . A 31 LYS HD2 . 18655 1 269 . 1 1 31 31 LYS HD3 H 1 1.584 0.005 . 2 . . . A 31 LYS HD3 . 18655 1 270 . 1 1 31 31 LYS HE2 H 1 2.911 0.003 . 2 . . . A 31 LYS HE2 . 18655 1 271 . 1 1 31 31 LYS HE3 H 1 2.911 0.003 . 2 . . . A 31 LYS HE3 . 18655 1 272 . 1 1 31 31 LYS HZ1 H 1 6.832 0.004 . 1 . . . A 31 LYS HZ1 . 18655 1 273 . 1 1 31 31 LYS HZ2 H 1 6.832 0.004 . 1 . . . A 31 LYS HZ2 . 18655 1 274 . 1 1 31 31 LYS HZ3 H 1 6.832 0.004 . 1 . . . A 31 LYS HZ3 . 18655 1 275 . 1 1 32 32 LYS H H 1 7.686 0.003 . 1 . . . A 32 LYS H . 18655 1 276 . 1 1 32 32 LYS HA H 1 4.059 0.002 . 1 . . . A 32 LYS HA . 18655 1 277 . 1 1 32 32 LYS HB2 H 1 1.743 0.006 . 2 . . . A 32 LYS HB2 . 18655 1 278 . 1 1 32 32 LYS HB3 H 1 1.613 0.004 . 2 . . . A 32 LYS HB3 . 18655 1 279 . 1 1 32 32 LYS HG2 H 1 1.321 0.004 . 2 . . . A 32 LYS HG2 . 18655 1 280 . 1 1 32 32 LYS HG3 H 1 1.321 0.004 . 2 . . . A 32 LYS HG3 . 18655 1 281 . 1 1 32 32 LYS HD2 H 1 1.588 0.004 . 2 . . . A 32 LYS HD2 . 18655 1 282 . 1 1 32 32 LYS HD3 H 1 1.588 0.004 . 2 . . . A 32 LYS HD3 . 18655 1 283 . 1 1 32 32 LYS HE2 H 1 2.913 0.004 . 2 . . . A 32 LYS HE2 . 18655 1 284 . 1 1 32 32 LYS HE3 H 1 2.913 0.004 . 2 . . . A 32 LYS HE3 . 18655 1 285 . 1 1 32 32 LYS HZ1 H 1 6.761 0.000 . 1 . . . A 32 LYS HZ1 . 18655 1 286 . 1 1 32 32 LYS HZ2 H 1 6.761 0.000 . 1 . . . A 32 LYS HZ2 . 18655 1 287 . 1 1 32 32 LYS HZ3 H 1 6.761 0.000 . 1 . . . A 32 LYS HZ3 . 18655 1 stop_ save_