data_16489 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16489 _Entry.Title ; NMR structure of pep46 from the infectious bursal disease virus (IBDV) in CD3OH/CDCl3 (1/1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-10 _Entry.Accession_date 2009-09-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Marie Galloux . . . 16489 2 Sonia Libersou . . . 16489 3 Isabel Alves . . . 16489 4 Rodrigue Marquant . . . 16489 5 Gilmar Salgado . . . 16489 6 Human Rezaei . . . 16489 7 Jean Lepault . . . 16489 8 Bernard Delmas . . . 16489 9 Serge Bouaziz . . . 16489 10 Nelly Morellet . . . 16489 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 . 'not applicable' 'not applicable' . 16489 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'membrane deformation' . 16489 micelle . 16489 'NMR structure' . 16489 'non enveloped virus' . 16489 'viral peptide' . 16489 'virus entry' . 16489 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16489 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 292 16489 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 4 . . 2010-08-12 2009-09-10 update author 'update entry citation' 16489 3 . . 2010-05-20 2009-09-10 update author 'update entry citation' 16489 2 . . 2010-04-07 2009-09-10 update author 'update chemical shifts, etc.' 16489 1 . . 2010-04-06 2009-09-10 original author 'original release' 16489 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16489 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20385550 _Citation.Full_citation . _Citation.Title 'NMR structure of a viral peptide inserted in artificial membranes: a view on the early steps of the birnavirus entry process.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 25 _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 19409 _Citation.Page_last 19421 _Citation.Year 2010 _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 Marie Galloux . . . 16489 1 2 Sonia Libersou . . . 16489 1 3 Isabel Alves . D. . 16489 1 4 Rodrigue Marquant . . . 16489 1 5 Gilmar Salgado . F. . 16489 1 6 Human Rezaei . . . 16489 1 7 Jean Lepault . . . 16489 1 8 Bernard Delmas . . . 16489 1 9 Serge Bouaziz . . . 16489 1 10 Nelly Morellet . . . 16489 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16489 _Assembly.ID 1 _Assembly.Name IBDV_pep46 _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 IBDV_pep46 1 $IBDV_pep46 A . yes native no no . . . 16489 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IBDV_pep46 _Entity.Sf_category entity _Entity.Sf_framecode IBDV_pep46 _Entity.Entry_ID 16489 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IBDV_pep46 _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 ; FGFKDIIRAIRRIAVPVVST LFPPAAPLAHAIGEGVDYLL GDEAQA ; _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 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15108 . IBDV_p1_peptide . . . . . 100.00 46 100.00 100.00 1.62e-22 . . . . 16489 1 2 no PDB 2IMU . "Nmr Structure Of Pep46 From The Infectious Bursal Disease Virus (Ibdv) In Dodecylphosphocholin (Dpc)" . . . . . 100.00 46 100.00 100.00 1.62e-22 . . . . 16489 1 3 no DBJ BAA00391 . "unnamed protein product [Infectious bursal disease virus]" . . . . . 100.00 1012 100.00 100.00 2.44e-20 . . . . 16489 1 4 no DBJ BAA00740 . "110kD polyprotein [Infectious bursal disease virus]" . . . . . 100.00 1012 100.00 100.00 2.59e-20 . . . . 16489 1 5 no DBJ BAA00741 . "110kD polyprotein [Infectious bursal disease virus]" . . . . . 100.00 993 100.00 100.00 2.74e-20 . . . . 16489 1 6 no DBJ BAA00745 . "110kD polyprotein [Infectious bursal disease virus]" . . . . . 100.00 1012 100.00 100.00 2.57e-20 . . . . 16489 1 7 no DBJ BAA00954 . "VP2 [Infectious bursal disease virus]" . . . . . 100.00 496 100.00 100.00 7.33e-21 . . . . 16489 1 8 no EMBL CAA27629 . "polyprotein [Infectious bursal disease virus]" . . . . . 100.00 1021 100.00 100.00 2.41e-20 . . . . 16489 1 9 no EMBL CAA34234 . "structural polyprotein [Infectious bursal disease virus CU-1]" . . . . . 100.00 1012 100.00 100.00 2.59e-20 . . . . 16489 1 10 no EMBL CAA58851 . "unnamed protein product [Infectious bursal disease virus]" . . . . . 100.00 1012 100.00 100.00 2.75e-20 . . . . 16489 1 11 no EMBL CAA63416 . "VP2-4-3 polyprotein [Infectious bursal disease virus]" . . . . . 100.00 1012 97.83 100.00 5.46e-20 . . . . 16489 1 12 no EMBL CAA79983 . "unnamed protein product [Infectious bursal disease virus]" . . . . . 100.00 1013 97.83 100.00 7.82e-20 . . . . 16489 1 13 no GB AAA46238 . "polyprotein, partial [Infectious bursal disease virus]" . . . . . 100.00 598 100.00 100.00 6.23e-21 . . . . 16489 1 14 no GB AAA52086 . "VP2, VP3, and VP4 [Infectious bursal disease virus]" . . . . . 100.00 1012 100.00 100.00 2.54e-20 . . . . 16489 1 15 no GB AAB63594 . "structural protein, partial [Infectious bursal disease virus]" . . . . . 100.00 493 97.83 97.83 1.03e-19 . . . . 16489 1 16 no GB AAC06016 . "structural polyprotein VP2, VP4, VP3 [Infectious bursal disease virus]" . . . . . 100.00 1012 100.00 100.00 2.57e-20 . . . . 16489 1 17 no GB AAC06017 . "structural polyprotein VP2, VP4, VP3 [Infectious bursal disease virus]" . . . . . 100.00 652 97.83 100.00 2.23e-20 . . . . 16489 1 18 no REF NP_690838 . "VP2-4-3 polyprotein [Infectious bursal disease virus]" . . . . . 100.00 1012 97.83 100.00 5.46e-20 . . . . 16489 1 19 no SP P08364 . "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" . . . . . 100.00 1012 97.83 97.83 3.09e-19 . . . . 16489 1 20 no SP P15480 . "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" . . . . . 100.00 1012 100.00 100.00 2.59e-20 . . . . 16489 1 21 no SP P22351 . "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" . . . . . 100.00 1012 100.00 100.00 2.44e-20 . . . . 16489 1 22 no SP P25219 . "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" . . . . . 100.00 1012 100.00 100.00 2.57e-20 . . . . 16489 1 23 no SP P25220 . "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" . . . . . 100.00 993 100.00 100.00 2.74e-20 . . . . 16489 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 . PHE . 16489 1 2 . GLY . 16489 1 3 . PHE . 16489 1 4 . LYS . 16489 1 5 . ASP . 16489 1 6 . ILE . 16489 1 7 . ILE . 16489 1 8 . ARG . 16489 1 9 . ALA . 16489 1 10 . ILE . 16489 1 11 . ARG . 16489 1 12 . ARG . 16489 1 13 . ILE . 16489 1 14 . ALA . 16489 1 15 . VAL . 16489 1 16 . PRO . 16489 1 17 . VAL . 16489 1 18 . VAL . 16489 1 19 . SER . 16489 1 20 . THR . 16489 1 21 . LEU . 16489 1 22 . PHE . 16489 1 23 . PRO . 16489 1 24 . PRO . 16489 1 25 . ALA . 16489 1 26 . ALA . 16489 1 27 . PRO . 16489 1 28 . LEU . 16489 1 29 . ALA . 16489 1 30 . HIS . 16489 1 31 . ALA . 16489 1 32 . ILE . 16489 1 33 . GLY . 16489 1 34 . GLU . 16489 1 35 . GLY . 16489 1 36 . VAL . 16489 1 37 . ASP . 16489 1 38 . TYR . 16489 1 39 . LEU . 16489 1 40 . LEU . 16489 1 41 . GLY . 16489 1 42 . ASP . 16489 1 43 . GLU . 16489 1 44 . ALA . 16489 1 45 . GLN . 16489 1 46 . ALA . 16489 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 . PHE 1 1 16489 1 . GLY 2 2 16489 1 . PHE 3 3 16489 1 . LYS 4 4 16489 1 . ASP 5 5 16489 1 . ILE 6 6 16489 1 . ILE 7 7 16489 1 . ARG 8 8 16489 1 . ALA 9 9 16489 1 . ILE 10 10 16489 1 . ARG 11 11 16489 1 . ARG 12 12 16489 1 . ILE 13 13 16489 1 . ALA 14 14 16489 1 . VAL 15 15 16489 1 . PRO 16 16 16489 1 . VAL 17 17 16489 1 . VAL 18 18 16489 1 . SER 19 19 16489 1 . THR 20 20 16489 1 . LEU 21 21 16489 1 . PHE 22 22 16489 1 . PRO 23 23 16489 1 . PRO 24 24 16489 1 . ALA 25 25 16489 1 . ALA 26 26 16489 1 . PRO 27 27 16489 1 . LEU 28 28 16489 1 . ALA 29 29 16489 1 . HIS 30 30 16489 1 . ALA 31 31 16489 1 . ILE 32 32 16489 1 . GLY 33 33 16489 1 . GLU 34 34 16489 1 . GLY 35 35 16489 1 . VAL 36 36 16489 1 . ASP 37 37 16489 1 . TYR 38 38 16489 1 . LEU 39 39 16489 1 . LEU 40 40 16489 1 . GLY 41 41 16489 1 . ASP 42 42 16489 1 . GLU 43 43 16489 1 . ALA 44 44 16489 1 . GLN 45 45 16489 1 . ALA 46 46 16489 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 16489 _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 $IBDV_pep46 . 39742 virus . Birnavirus Birnavirus . . Viruses . Birnavirus . . . . . . . . . . . . . . . . . . . . . . 16489 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 16489 _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 $IBDV_pep46 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Pep46 was synthesized by automated solid-phase synthesis using the FMOC strategy' . . 16489 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16489 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'CD3OH/CDCl3 (1/1)' _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 'IBDV pep46' 'natural abundance' . . 1 $IBDV_pep46 . . 1 . . mM . . . . 16489 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 16489 _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 3.5 . pH 16489 1 pressure 1 . atm 16489 1 temperature 293 . K 16489 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 16489 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.84 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 16489 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16489 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16489 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16489 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 16489 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 16489 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using the NOE data' 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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16489 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16489 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16489 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 16489 _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 water protons . . . . ppm . . . 1.0 . . . . . . . . . 16489 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 16489 _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 3 '2D 1H-1H NOESY' . . . 16489 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 PHE HA H 1 4.32 0.005 . 1 . . . . 1 Phe HA . 16489 1 2 . 1 1 1 1 PHE HB2 H 1 3.34 0.005 . 2 . . . . 1 Phe HB2 . 16489 1 3 . 1 1 1 1 PHE HB3 H 1 3.21 0.005 . 2 . . . . 1 Phe HB3 . 16489 1 4 . 1 1 1 1 PHE HD1 H 1 7.38 0.005 . 3 . . . . 1 Phe HD1 . 16489 1 5 . 1 1 1 1 PHE HE1 H 1 7.44 0.005 . 3 . . . . 1 Phe HE1 . 16489 1 6 . 1 1 2 2 GLY H H 1 8.70 0.005 . 1 . . . . 2 Gly HN . 16489 1 7 . 1 1 2 2 GLY HA2 H 1 4.26 0.005 . 2 . . . . 2 Gly HA2 . 16489 1 8 . 1 1 2 2 GLY HA3 H 1 3.90 0.005 . 2 . . . . 2 Gly HA3 . 16489 1 9 . 1 1 3 3 PHE H H 1 8.63 0.005 . 1 . . . . 3 Phe HN . 16489 1 10 . 1 1 3 3 PHE HA H 1 4.39 0.005 . 1 . . . . 3 Phe HA . 16489 1 11 . 1 1 3 3 PHE HB2 H 1 3.33 0.005 . 2 . . . . 3 Phe HB2 . 16489 1 12 . 1 1 3 3 PHE HB3 H 1 3.28 0.005 . 2 . . . . 3 Phe HB3 . 16489 1 13 . 1 1 3 3 PHE HD1 H 1 7.35 0.005 . 3 . . . . 3 Phe HD1 . 16489 1 14 . 1 1 4 4 LYS H H 1 8.62 0.005 . 1 . . . . 4 Lys HN . 16489 1 15 . 1 1 4 4 LYS HA H 1 4.00 0.005 . 1 . . . . 4 Lys HA . 16489 1 16 . 1 1 4 4 LYS HB2 H 1 2.01 0.005 . 2 . . . . 4 Lys HB2 . 16489 1 17 . 1 1 4 4 LYS HB3 H 1 1.93 0.005 . 2 . . . . 4 Lys HB3 . 16489 1 18 . 1 1 4 4 LYS HD2 H 1 1.84 0.005 . 2 . . . . 4 Lys HD2 . 16489 1 19 . 1 1 4 4 LYS HE2 H 1 3.09 0.005 . 2 . . . . 4 Lys HE2 . 16489 1 20 . 1 1 4 4 LYS HG2 H 1 1.69 0.005 . 2 . . . . 4 Lys HG2 . 16489 1 21 . 1 1 4 4 LYS HG3 H 1 1.53 0.005 . 2 . . . . 4 Lys HG3 . 16489 1 22 . 1 1 5 5 ASP H H 1 7.92 0.005 . 1 . . . . 5 Asp HN . 16489 1 23 . 1 1 5 5 ASP HA H 1 4.45 0.005 . 1 . . . . 5 Asp HA . 16489 1 24 . 1 1 5 5 ASP HB2 H 1 3.06 0.005 . 2 . . . . 5 Asp HB2 . 16489 1 25 . 1 1 5 5 ASP HB3 H 1 2.89 0.005 . 2 . . . . 5 Asp HB3 . 16489 1 26 . 1 1 6 6 ILE H H 1 7.61 0.005 . 1 . . . . 6 Ile HN . 16489 1 27 . 1 1 6 6 ILE HA H 1 3.82 0.005 . 1 . . . . 6 Ile HA . 16489 1 28 . 1 1 6 6 ILE HB H 1 2.12 0.005 . 1 . . . . 6 Ile HB . 16489 1 29 . 1 1 6 6 ILE HD11 H 1 1.00 0.005 . 1 . . . . 6 Ile HD1 . 16489 1 30 . 1 1 6 6 ILE HD12 H 1 1.00 0.005 . 1 . . . . 6 Ile HD1 . 16489 1 31 . 1 1 6 6 ILE HD13 H 1 1.00 0.005 . 1 . . . . 6 Ile HD1 . 16489 1 32 . 1 1 6 6 ILE HG12 H 1 1.77 0.005 . 2 . . . . 6 Ile HG12 . 16489 1 33 . 1 1 6 6 ILE HG13 H 1 1.31 0.005 . 2 . . . . 6 Ile HG13 . 16489 1 34 . 1 1 6 6 ILE HG21 H 1 1.03 0.005 . 1 . . . . 6 Ile HG2 . 16489 1 35 . 1 1 6 6 ILE HG22 H 1 1.03 0.005 . 1 . . . . 6 Ile HG2 . 16489 1 36 . 1 1 6 6 ILE HG23 H 1 1.03 0.005 . 1 . . . . 6 Ile HG2 . 16489 1 37 . 1 1 7 7 ILE H H 1 7.67 0.005 . 1 . . . . 7 Ile HN . 16489 1 38 . 1 1 7 7 ILE HA H 1 3.71 0.005 . 1 . . . . 7 Ile HA . 16489 1 39 . 1 1 7 7 ILE HB H 1 2.00 0.005 . 1 . . . . 7 Ile HB . 16489 1 40 . 1 1 7 7 ILE HD11 H 1 0.92 0.005 . 1 . . . . 7 Ile HD1 . 16489 1 41 . 1 1 7 7 ILE HD12 H 1 0.92 0.005 . 1 . . . . 7 Ile HD1 . 16489 1 42 . 1 1 7 7 ILE HD13 H 1 0.92 0.005 . 1 . . . . 7 Ile HD1 . 16489 1 43 . 1 1 7 7 ILE HG12 H 1 1.66 0.005 . 2 . . . . 7 Ile HG12 . 16489 1 44 . 1 1 7 7 ILE HG13 H 1 1.27 0.005 . 2 . . . . 7 Ile HG13 . 16489 1 45 . 1 1 7 7 ILE HG21 H 1 0.99 0.005 . 1 . . . . 7 Ile HG2 . 16489 1 46 . 1 1 7 7 ILE HG22 H 1 0.99 0.005 . 1 . . . . 7 Ile HG2 . 16489 1 47 . 1 1 7 7 ILE HG23 H 1 0.99 0.005 . 1 . . . . 7 Ile HG2 . 16489 1 48 . 1 1 8 8 ARG H H 1 8.05 0.005 . 1 . . . . 8 Arg HN . 16489 1 49 . 1 1 8 8 ARG HA H 1 4.00 0.005 . 1 . . . . 8 Arg HA . 16489 1 50 . 1 1 8 8 ARG HB2 H 1 2.02 0.005 . 2 . . . . 8 Arg HB2 . 16489 1 51 . 1 1 8 8 ARG HD2 H 1 3.29 0.005 . 2 . . . . 8 Arg HD2 . 16489 1 52 . 1 1 8 8 ARG HE H 1 7.58 0.005 . 1 . . . . 8 Arg HE . 16489 1 53 . 1 1 8 8 ARG HG2 H 1 1.76 0.005 . 2 . . . . 8 Arg HG2 . 16489 1 54 . 1 1 9 9 ALA H H 1 7.96 0.005 . 1 . . . . 9 Ala HN . 16489 1 55 . 1 1 9 9 ALA HA H 1 4.08 0.005 . 1 . . . . 9 Ala HA . 16489 1 56 . 1 1 9 9 ALA HB1 H 1 1.68 0.005 . 1 . . . . 9 Ala HB . 16489 1 57 . 1 1 9 9 ALA HB2 H 1 1.68 0.005 . 1 . . . . 9 Ala HB . 16489 1 58 . 1 1 9 9 ALA HB3 H 1 1.68 0.005 . 1 . . . . 9 Ala HB . 16489 1 59 . 1 1 10 10 ILE H H 1 8.33 0.005 . 1 . . . . 10 Ile HN . 16489 1 60 . 1 1 10 10 ILE HA H 1 3.77 0.005 . 1 . . . . 10 Ile HA . 16489 1 61 . 1 1 10 10 ILE HB H 1 2.09 0.005 . 1 . . . . 10 Ile HB . 16489 1 62 . 1 1 10 10 ILE HD11 H 1 0.93 0.005 . 1 . . . . 10 Ile HD1 . 16489 1 63 . 1 1 10 10 ILE HD12 H 1 0.93 0.005 . 1 . . . . 10 Ile HD1 . 16489 1 64 . 1 1 10 10 ILE HD13 H 1 0.93 0.005 . 1 . . . . 10 Ile HD1 . 16489 1 65 . 1 1 10 10 ILE HG12 H 1 1.23 0.005 . 2 . . . . 10 Ile HG12 . 16489 1 66 . 1 1 10 10 ILE HG21 H 1 1.03 0.005 . 1 . . . . 10 Ile HG2 . 16489 1 67 . 1 1 10 10 ILE HG22 H 1 1.03 0.005 . 1 . . . . 10 Ile HG2 . 16489 1 68 . 1 1 10 10 ILE HG23 H 1 1.03 0.005 . 1 . . . . 10 Ile HG2 . 16489 1 69 . 1 1 11 11 ARG H H 1 8.37 0.005 . 1 . . . . 11 Arg HN . 16489 1 70 . 1 1 11 11 ARG HA H 1 4.01 0.005 . 1 . . . . 11 Arg HA . 16489 1 71 . 1 1 11 11 ARG HB2 H 1 2.09 0.005 . 2 . . . . 11 Arg HB2 . 16489 1 72 . 1 1 11 11 ARG HB3 H 1 2.01 0.005 . 2 . . . . 11 Arg HB3 . 16489 1 73 . 1 1 11 11 ARG HD2 H 1 3.24 0.005 . 2 . . . . 11 Arg HD1 . 16489 1 74 . 1 1 11 11 ARG HD3 H 1 3.19 0.005 . 2 . . . . 11 Arg HD3 . 16489 1 75 . 1 1 11 11 ARG HG2 H 1 1.77 0.005 . 2 . . . . 11 Arg HG1 . 16489 1 76 . 1 1 12 12 ARG H H 1 8.18 0.005 . 1 . . . . 12 Arg HN . 16489 1 77 . 1 1 12 12 ARG HA H 1 4.17 0.005 . 1 . . . . 12 Arg HA . 16489 1 78 . 1 1 12 12 ARG HB2 H 1 2.08 0.005 . 2 . . . . 12 Arg HB2 . 16489 1 79 . 1 1 12 12 ARG HB3 H 1 2.03 0.005 . 2 . . . . 12 Arg HB3 . 16489 1 80 . 1 1 12 12 ARG HD2 H 1 3.24 0.005 . 2 . . . . 12 Arg HD2 . 16489 1 81 . 1 1 12 12 ARG HE H 1 7.58 0.005 . 1 . . . . 12 Arg HE . 16489 1 82 . 1 1 12 12 ARG HG2 H 1 1.80 0.005 . 2 . . . . 12 Arg HG2 . 16489 1 83 . 1 1 13 13 ILE H H 1 7.87 0.005 . 1 . . . . 13 Ile HN . 16489 1 84 . 1 1 13 13 ILE HA H 1 4.16 0.005 . 1 . . . . 13 Ile HA . 16489 1 85 . 1 1 13 13 ILE HB H 1 2.10 0.005 . 1 . . . . 13 Ile HB . 16489 1 86 . 1 1 13 13 ILE HD11 H 1 0.97 0.005 . 1 . . . . 13 Ile HD1 . 16489 1 87 . 1 1 13 13 ILE HD12 H 1 0.97 0.005 . 1 . . . . 13 Ile HD1 . 16489 1 88 . 1 1 13 13 ILE HD13 H 1 0.97 0.005 . 1 . . . . 13 Ile HD1 . 16489 1 89 . 1 1 13 13 ILE HG12 H 1 1.65 0.005 . 2 . . . . 13 Ile HG12 . 16489 1 90 . 1 1 13 13 ILE HG13 H 1 1.32 0.005 . 2 . . . . 13 Ile HG13 . 16489 1 91 . 1 1 13 13 ILE HG21 H 1 1.06 0.005 . 1 . . . . 13 Ile HG2 . 16489 1 92 . 1 1 13 13 ILE HG22 H 1 1.06 0.005 . 1 . . . . 13 Ile HG2 . 16489 1 93 . 1 1 13 13 ILE HG23 H 1 1.06 0.005 . 1 . . . . 13 Ile HG2 . 16489 1 94 . 1 1 14 14 ALA H H 1 8.31 0.005 . 1 . . . . 14 Ala HN . 16489 1 95 . 1 1 14 14 ALA HA H 1 4.22 0.005 . 1 . . . . 14 Ala HA . 16489 1 96 . 1 1 14 14 ALA HB1 H 1 1.64 0.005 . 1 . . . . 14 Ala HB . 16489 1 97 . 1 1 14 14 ALA HB2 H 1 1.64 0.005 . 1 . . . . 14 Ala HB . 16489 1 98 . 1 1 14 14 ALA HB3 H 1 1.64 0.005 . 1 . . . . 14 Ala HB . 16489 1 99 . 1 1 15 15 VAL H H 1 8.12 0.005 . 1 . . . . 15 Val HN . 16489 1 100 . 1 1 15 15 VAL HA H 1 3.90 0.005 . 1 . . . . 15 Val HA . 16489 1 101 . 1 1 15 15 VAL HB H 1 2.50 0.005 . 1 . . . . 15 Val HB . 16489 1 102 . 1 1 15 15 VAL HG11 H 1 1.27 0.005 . 2 . . . . 15 Val HG1 . 16489 1 103 . 1 1 15 15 VAL HG12 H 1 1.27 0.005 . 2 . . . . 15 Val HG1 . 16489 1 104 . 1 1 15 15 VAL HG13 H 1 1.27 0.005 . 2 . . . . 15 Val HG1 . 16489 1 105 . 1 1 15 15 VAL HG21 H 1 0.98 0.005 . 2 . . . . 15 Val HG2 . 16489 1 106 . 1 1 15 15 VAL HG22 H 1 0.98 0.005 . 2 . . . . 15 Val HG2 . 16489 1 107 . 1 1 15 15 VAL HG23 H 1 0.98 0.005 . 2 . . . . 15 Val HG2 . 16489 1 108 . 1 1 16 16 PRO HA H 1 3.95 0.005 . 1 . . . . 16 Pro HA . 16489 1 109 . 1 1 16 16 PRO HB2 H 1 2.43 0.005 . 2 . . . . 16 Pro HB2 . 16489 1 110 . 1 1 16 16 PRO HB3 H 1 2.39 0.005 . 2 . . . . 16 Pro HB3 . 16489 1 111 . 1 1 16 16 PRO HD2 H 1 3.97 0.005 . 2 . . . . 16 Pro HD2 . 16489 1 112 . 1 1 16 16 PRO HD3 H 1 3.63 0.005 . 2 . . . . 16 Pro HD3 . 16489 1 113 . 1 1 16 16 PRO HG2 H 1 2.49 0.005 . 2 . . . . 16 Pro HG2 . 16489 1 114 . 1 1 16 16 PRO HG3 H 1 2.02 0.005 . 2 . . . . 16 Pro HG3 . 16489 1 115 . 1 1 17 17 VAL H H 1 7.43 0.005 . 1 . . . . 17 Val HN . 16489 1 116 . 1 1 17 17 VAL HA H 1 3.77 0.005 . 1 . . . . 17 Val HA . 16489 1 117 . 1 1 17 17 VAL HB H 1 2.33 0.005 . 1 . . . . 17 Val HB . 16489 1 118 . 1 1 17 17 VAL HG11 H 1 1.21 0.005 . 2 . . . . 17 Val HG1 . 16489 1 119 . 1 1 17 17 VAL HG12 H 1 1.21 0.005 . 2 . . . . 17 Val HG1 . 16489 1 120 . 1 1 17 17 VAL HG13 H 1 1.21 0.005 . 2 . . . . 17 Val HG1 . 16489 1 121 . 1 1 17 17 VAL HG21 H 1 1.07 0.005 . 2 . . . . 17 Val HG2 . 16489 1 122 . 1 1 17 17 VAL HG22 H 1 1.07 0.005 . 2 . . . . 17 Val HG2 . 16489 1 123 . 1 1 17 17 VAL HG23 H 1 1.07 0.005 . 2 . . . . 17 Val HG2 . 16489 1 124 . 1 1 18 18 VAL H H 1 8.73 0.005 . 1 . . . . 18 Val HN . 16489 1 125 . 1 1 18 18 VAL HA H 1 3.77 0.005 . 1 . . . . 18 Val HA . 16489 1 126 . 1 1 18 18 VAL HB H 1 2.26 0.005 . 1 . . . . 18 Val HB . 16489 1 127 . 1 1 18 18 VAL HG11 H 1 1.21 0.005 . 2 . . . . 18 Val HG1 . 16489 1 128 . 1 1 18 18 VAL HG12 H 1 1.21 0.005 . 2 . . . . 18 Val HG1 . 16489 1 129 . 1 1 18 18 VAL HG13 H 1 1.21 0.005 . 2 . . . . 18 Val HG1 . 16489 1 130 . 1 1 18 18 VAL HG21 H 1 1.14 0.005 . 2 . . . . 18 Val HG2 . 16489 1 131 . 1 1 18 18 VAL HG22 H 1 1.14 0.005 . 2 . . . . 18 Val HG2 . 16489 1 132 . 1 1 18 18 VAL HG23 H 1 1.14 0.005 . 2 . . . . 18 Val HG2 . 16489 1 133 . 1 1 19 19 SER H H 1 8.17 0.005 . 1 . . . . 19 Ser HN . 16489 1 134 . 1 1 19 19 SER HA H 1 4.25 0.005 . 1 . . . . 19 Ser HA . 16489 1 135 . 1 1 19 19 SER HB2 H 1 4.10 0.005 . 2 . . . . 19 Ser HB2 . 16489 1 136 . 1 1 19 19 SER HB3 H 1 3.95 0.005 . 2 . . . . 19 Ser HB3 . 16489 1 137 . 1 1 20 20 THR H H 1 7.46 0.005 . 1 . . . . 20 Thr HN . 16489 1 138 . 1 1 20 20 THR HA H 1 4.38 0.005 . 1 . . . . 20 Thr HA . 16489 1 139 . 1 1 20 20 THR HB H 1 4.20 0.005 . 1 . . . . 20 Thr HB . 16489 1 140 . 1 1 20 20 THR HG21 H 1 1.41 0.005 . 1 . . . . 20 Thr HG . 16489 1 141 . 1 1 20 20 THR HG22 H 1 1.41 0.005 . 1 . . . . 20 Thr HG . 16489 1 142 . 1 1 20 20 THR HG23 H 1 1.41 0.005 . 1 . . . . 20 Thr HG . 16489 1 143 . 1 1 21 21 LEU H H 1 7.79 0.005 . 1 . . . . 21 Leu HN . 16489 1 144 . 1 1 21 21 LEU HA H 1 4.37 0.005 . 1 . . . . 21 Leu HA . 16489 1 145 . 1 1 21 21 LEU HB2 H 1 1.95 0.005 . 2 . . . . 21 Leu HB2 . 16489 1 146 . 1 1 21 21 LEU HB3 H 1 1.84 0.005 . 2 . . . . 21 Leu HB3 . 16489 1 147 . 1 1 21 21 LEU HD11 H 1 0.94 0.005 . 2 . . . . 21 Leu HD1 . 16489 1 148 . 1 1 21 21 LEU HD12 H 1 0.94 0.005 . 2 . . . . 21 Leu HD1 . 16489 1 149 . 1 1 21 21 LEU HD13 H 1 0.94 0.005 . 2 . . . . 21 Leu HD1 . 16489 1 150 . 1 1 21 21 LEU HG H 1 1.47 0.005 . 1 . . . . 21 Leu HG . 16489 1 151 . 1 1 22 22 PHE H H 1 8.11 0.005 . 1 . . . . 22 Phe HN . 16489 1 152 . 1 1 22 22 PHE HA H 1 5.04 0.005 . 1 . . . . 22 Phe HA . 16489 1 153 . 1 1 22 22 PHE HB2 H 1 3.29 0.005 . 2 . . . . 22 Phe HB2 . 16489 1 154 . 1 1 22 22 PHE HB3 H 1 3.16 0.005 . 2 . . . . 22 Phe HB3 . 16489 1 155 . 1 1 22 22 PHE HD1 H 1 7.40 0.005 . 3 . . . . 22 Phe HD1 . 16489 1 156 . 1 1 22 22 PHE HE1 H 1 7.35 0.005 . 3 . . . . 22 Phe HE1 . 16489 1 157 . 1 1 23 23 PRO HA H 1 4.72 0.005 . 1 . . . . 23 Pro HA . 16489 1 158 . 1 1 23 23 PRO HB2 H 1 2.64 0.005 . 2 . . . . 23 Pro HB2 . 16489 1 159 . 1 1 23 23 PRO HD2 H 1 4.02 0.005 . 2 . . . . 23 Pro HD2 . 16489 1 160 . 1 1 23 23 PRO HD3 H 1 3.51 0.005 . 2 . . . . 23 Pro HD3 . 16489 1 161 . 1 1 23 23 PRO HG2 H 1 2.21 0.005 . 2 . . . . 23 Pro HG2 . 16489 1 162 . 1 1 24 24 PRO HA H 1 4.72 0.005 . 1 . . . . 24 Pro HA . 16489 1 163 . 1 1 24 24 PRO HB2 H 1 2.43 0.005 . 2 . . . . 24 Pro HB2 . 16489 1 164 . 1 1 24 24 PRO HB3 H 1 2.20 0.005 . 2 . . . . 24 Pro HB3 . 16489 1 165 . 1 1 24 24 PRO HD2 H 1 3.54 0.005 . 2 . . . . 24 Pro HD2 . 16489 1 166 . 1 1 24 24 PRO HG2 H 1 2.76 0.005 . 2 . . . . 24 Pro HG2 . 16489 1 167 . 1 1 24 24 PRO HG3 H 1 1.94 0.005 . 2 . . . . 24 Pro HG3 . 16489 1 168 . 1 1 25 25 ALA H H 1 8.09 0.005 . 1 . . . . 25 Ala HN . 16489 1 169 . 1 1 25 25 ALA HA H 1 4.42 0.005 . 1 . . . . 25 Ala HA . 16489 1 170 . 1 1 25 25 ALA HB1 H 1 1.71 0.005 . 1 . . . . 25 Ala HB . 16489 1 171 . 1 1 25 25 ALA HB2 H 1 1.71 0.005 . 1 . . . . 25 Ala HB . 16489 1 172 . 1 1 25 25 ALA HB3 H 1 1.71 0.005 . 1 . . . . 25 Ala HB . 16489 1 173 . 1 1 26 26 ALA H H 1 8.30 0.005 . 1 . . . . 26 Ala HN . 16489 1 174 . 1 1 26 26 ALA HA H 1 4.46 0.005 . 1 . . . . 26 Ala HA . 16489 1 175 . 1 1 26 26 ALA HB1 H 1 1.65 0.005 . 1 . . . . 26 Ala HB . 16489 1 176 . 1 1 26 26 ALA HB2 H 1 1.65 0.005 . 1 . . . . 26 Ala HB . 16489 1 177 . 1 1 26 26 ALA HB3 H 1 1.65 0.005 . 1 . . . . 26 Ala HB . 16489 1 178 . 1 1 27 27 PRO HA H 1 4.40 0.005 . 1 . . . . 27 Pro HA . 16489 1 179 . 1 1 27 27 PRO HB2 H 1 2.47 0.005 . 2 . . . . 27 Pro HB2 . 16489 1 180 . 1 1 27 27 PRO HB3 H 1 2.30 0.005 . 2 . . . . 27 Pro HB3 . 16489 1 181 . 1 1 27 27 PRO HD2 H 1 3.99 0.005 . 2 . . . . 27 Pro HD2 . 16489 1 182 . 1 1 27 27 PRO HD3 H 1 3.85 0.005 . 2 . . . . 27 Pro HD3 . 16489 1 183 . 1 1 27 27 PRO HG2 H 1 2.05 0.005 . 2 . . . . 27 Pro HG2 . 16489 1 184 . 1 1 28 28 LEU H H 1 7.59 0.005 . 1 . . . . 28 Leu HN . 16489 1 185 . 1 1 28 28 LEU HA H 1 4.27 0.005 . 1 . . . . 28 Leu HA . 16489 1 186 . 1 1 28 28 LEU HB2 H 1 1.92 0.005 . 2 . . . . 28 Leu HB2 . 16489 1 187 . 1 1 28 28 LEU HB3 H 1 1.81 0.005 . 2 . . . . 28 Leu HB3 . 16489 1 188 . 1 1 28 28 LEU HD11 H 1 1.11 0.005 . 2 . . . . 28 Leu HD1 . 16489 1 189 . 1 1 28 28 LEU HD12 H 1 1.11 0.005 . 2 . . . . 28 Leu HD1 . 16489 1 190 . 1 1 28 28 LEU HD13 H 1 1.11 0.005 . 2 . . . . 28 Leu HD1 . 16489 1 191 . 1 1 28 28 LEU HG H 1 1.72 0.005 . 1 . . . . 28 Leu HG . 16489 1 192 . 1 1 29 29 ALA H H 1 8.45 0.005 . 1 . . . . 29 Ala HN . 16489 1 193 . 1 1 29 29 ALA HA H 1 4.12 0.005 . 1 . . . . 29 Ala HA . 16489 1 194 . 1 1 29 29 ALA HB1 H 1 1.64 0.005 . 1 . . . . 29 Ala HB . 16489 1 195 . 1 1 29 29 ALA HB2 H 1 1.64 0.005 . 1 . . . . 29 Ala HB . 16489 1 196 . 1 1 29 29 ALA HB3 H 1 1.64 0.005 . 1 . . . . 29 Ala HB . 16489 1 197 . 1 1 30 30 HIS H H 1 8.50 0.005 . 1 . . . . 30 His HN . 16489 1 198 . 1 1 30 30 HIS HA H 1 4.34 0.005 . 1 . . . . 30 His HA . 16489 1 199 . 1 1 30 30 HIS HB2 H 1 3.43 0.005 . 2 . . . . 30 His HB2 . 16489 1 200 . 1 1 30 30 HIS HD2 H 1 7.48 0.005 . 1 . . . . 30 His HD2 . 16489 1 201 . 1 1 30 30 HIS HE1 H 1 8.79 0.005 . 1 . . . . 30 His HE1 . 16489 1 202 . 1 1 31 31 ALA H H 1 8.32 0.005 . 1 . . . . 31 Ala HN . 16489 1 203 . 1 1 31 31 ALA HA H 1 4.18 0.005 . 1 . . . . 31 Ala HA . 16489 1 204 . 1 1 31 31 ALA HB1 H 1 1.72 0.005 . 1 . . . . 31 Ala HB . 16489 1 205 . 1 1 31 31 ALA HB2 H 1 1.72 0.005 . 1 . . . . 31 Ala HB . 16489 1 206 . 1 1 31 31 ALA HB3 H 1 1.72 0.005 . 1 . . . . 31 Ala HB . 16489 1 207 . 1 1 32 32 ILE H H 1 8.53 0.005 . 1 . . . . 32 Ile HN . 16489 1 208 . 1 1 32 32 ILE HA H 1 3.84 0.005 . 1 . . . . 32 Ile HA . 16489 1 209 . 1 1 32 32 ILE HB H 1 1.99 0.005 . 1 . . . . 32 Ile HB . 16489 1 210 . 1 1 32 32 ILE HD11 H 1 0.95 0.005 . 1 . . . . 32 Ile HD1 . 16489 1 211 . 1 1 32 32 ILE HD12 H 1 0.95 0.005 . 1 . . . . 32 Ile HD1 . 16489 1 212 . 1 1 32 32 ILE HD13 H 1 0.95 0.005 . 1 . . . . 32 Ile HD1 . 16489 1 213 . 1 1 32 32 ILE HG12 H 1 1.24 0.005 . 2 . . . . 32 Ile HG12 . 16489 1 214 . 1 1 32 32 ILE HG21 H 1 1.01 0.005 . 1 . . . . 32 Ile HG2 . 16489 1 215 . 1 1 32 32 ILE HG22 H 1 1.01 0.005 . 1 . . . . 32 Ile HG2 . 16489 1 216 . 1 1 32 32 ILE HG23 H 1 1.01 0.005 . 1 . . . . 32 Ile HG2 . 16489 1 217 . 1 1 33 33 GLY H H 1 8.43 0.005 . 1 . . . . 33 Gly HN . 16489 1 218 . 1 1 33 33 GLY HA2 H 1 3.78 0.005 . 2 . . . . 33 Gly HA2 . 16489 1 219 . 1 1 34 34 GLU H H 1 8.36 0.005 . 1 . . . . 34 Glu HN . 16489 1 220 . 1 1 34 34 GLU HA H 1 4.14 0.005 . 1 . . . . 34 Glu HA . 16489 1 221 . 1 1 34 34 GLU HB2 H 1 2.28 0.005 . 2 . . . . 34 Glu HB2 . 16489 1 222 . 1 1 34 34 GLU HB3 H 1 2.21 0.005 . 2 . . . . 34 Glu HB3 . 16489 1 223 . 1 1 34 34 GLU HG2 H 1 2.55 0.005 . 2 . . . . 34 Glu HG2 . 16489 1 224 . 1 1 34 34 GLU HG3 H 1 2.43 0.005 . 2 . . . . 34 Glu HG3 . 16489 1 225 . 1 1 35 35 GLY H H 1 8.27 0.005 . 1 . . . . 35 Gly HN . 16489 1 226 . 1 1 35 35 GLY HA2 H 1 3.99 0.005 . 2 . . . . 35 Gly HA2 . 16489 1 227 . 1 1 36 36 VAL H H 1 8.58 0.005 . 1 . . . . 36 Val HN . 16489 1 228 . 1 1 36 36 VAL HA H 1 3.73 0.005 . 1 . . . . 36 Val HA . 16489 1 229 . 1 1 36 36 VAL HB H 1 2.33 0.005 . 1 . . . . 36 Val HB . 16489 1 230 . 1 1 36 36 VAL HG11 H 1 1.19 0.005 . 2 . . . . 36 Val HG1 . 16489 1 231 . 1 1 36 36 VAL HG12 H 1 1.19 0.005 . 2 . . . . 36 Val HG1 . 16489 1 232 . 1 1 36 36 VAL HG13 H 1 1.19 0.005 . 2 . . . . 36 Val HG1 . 16489 1 233 . 1 1 36 36 VAL HG21 H 1 1.07 0.005 . 2 . . . . 36 Val HG2 . 16489 1 234 . 1 1 36 36 VAL HG22 H 1 1.07 0.005 . 2 . . . . 36 Val HG2 . 16489 1 235 . 1 1 36 36 VAL HG23 H 1 1.07 0.005 . 2 . . . . 36 Val HG2 . 16489 1 236 . 1 1 37 37 ASP H H 1 8.27 0.005 . 1 . . . . 37 Asp HN . 16489 1 237 . 1 1 37 37 ASP HA H 1 4.48 0.005 . 1 . . . . 37 Asp HA . 16489 1 238 . 1 1 37 37 ASP HB2 H 1 3.17 0.005 . 2 . . . . 37 Asp HB2 . 16489 1 239 . 1 1 37 37 ASP HB3 H 1 2.85 0.005 . 2 . . . . 37 Asp HB3 . 16489 1 240 . 1 1 38 38 TYR H H 1 8.43 0.005 . 1 . . . . 38 Tyr HN . 16489 1 241 . 1 1 38 38 TYR HA H 1 4.30 0.005 . 1 . . . . 38 Tyr HA . 16489 1 242 . 1 1 38 38 TYR HB2 H 1 3.27 0.005 . 2 . . . . 38 Tyr HB2 . 16489 1 243 . 1 1 38 38 TYR HD1 H 1 7.38 0.005 . 3 . . . . 38 Tyr HD1 . 16489 1 244 . 1 1 38 38 TYR HE1 H 1 7.18 0.005 . 3 . . . . 38 Tyr HE1 . 16489 1 245 . 1 1 39 39 LEU H H 1 8.23 0.005 . 1 . . . . 39 Leu HN . 16489 1 246 . 1 1 39 39 LEU HA H 1 4.17 0.005 . 1 . . . . 39 Leu HA . 16489 1 247 . 1 1 39 39 LEU HB2 H 1 2.03 0.005 . 2 . . . . 39 Leu HB2 . 16489 1 248 . 1 1 39 39 LEU HB3 H 1 1.99 0.005 . 2 . . . . 39 Leu HB3 . 16489 1 249 . 1 1 39 39 LEU HD11 H 1 1.06 0.005 . 2 . . . . 39 Leu HD1 . 16489 1 250 . 1 1 39 39 LEU HD12 H 1 1.06 0.005 . 2 . . . . 39 Leu HD1 . 16489 1 251 . 1 1 39 39 LEU HD13 H 1 1.06 0.005 . 2 . . . . 39 Leu HD1 . 16489 1 252 . 1 1 39 39 LEU HG H 1 1.83 0.005 . 1 . . . . 39 Leu HG . 16489 1 253 . 1 1 40 40 LEU H H 1 8.52 0.005 . 1 . . . . 40 Leu HN . 16489 1 254 . 1 1 40 40 LEU HA H 1 4.24 0.005 . 1 . . . . 40 Leu HA . 16489 1 255 . 1 1 40 40 LEU HB2 H 1 1.99 0.005 . 2 . . . . 40 Leu HB2 . 16489 1 256 . 1 1 40 40 LEU HD11 H 1 1.05 0.005 . 2 . . . . 40 Leu HD1 . 16489 1 257 . 1 1 40 40 LEU HD12 H 1 1.05 0.005 . 2 . . . . 40 Leu HD1 . 16489 1 258 . 1 1 40 40 LEU HD13 H 1 1.05 0.005 . 2 . . . . 40 Leu HD1 . 16489 1 259 . 1 1 40 40 LEU HD21 H 1 0.97 0.005 . 2 . . . . 40 Leu HD2 . 16489 1 260 . 1 1 40 40 LEU HD22 H 1 0.97 0.005 . 2 . . . . 40 Leu HD2 . 16489 1 261 . 1 1 40 40 LEU HD23 H 1 0.97 0.005 . 2 . . . . 40 Leu HD2 . 16489 1 262 . 1 1 40 40 LEU HG H 1 1.61 0.005 . 1 . . . . 40 Leu HG . 16489 1 263 . 1 1 41 41 GLY H H 1 8.25 0.005 . 1 . . . . 41 Gly HN . 16489 1 264 . 1 1 41 41 GLY HA2 H 1 3.90 0.005 . 2 . . . . 41 Gly HA2 . 16489 1 265 . 1 1 42 42 ASP H H 1 8.40 0.005 . 1 . . . . 42 Asp HN . 16489 1 266 . 1 1 42 42 ASP HA H 1 4.62 0.005 . 1 . . . . 42 Asp HA . 16489 1 267 . 1 1 42 42 ASP HB2 H 1 3.00 0.005 . 2 . . . . 42 Asp HB2 . 16489 1 268 . 1 1 42 42 ASP HB3 H 1 2.96 0.005 . 2 . . . . 42 Asp HB3 . 16489 1 269 . 1 1 43 43 GLU H H 1 8.40 0.005 . 1 . . . . 43 Glu HN . 16489 1 270 . 1 1 43 43 GLU HA H 1 4.18 0.005 . 1 . . . . 43 Glu HA . 16489 1 271 . 1 1 43 43 GLU HB2 H 1 2.31 0.005 . 2 . . . . 43 Glu HB2 . 16489 1 272 . 1 1 43 43 GLU HB3 H 1 2.26 0.005 . 2 . . . . 43 Glu HB3 . 16489 1 273 . 1 1 43 43 GLU HG2 H 1 2.72 0.005 . 2 . . . . 43 Glu HG2 . 16489 1 274 . 1 1 43 43 GLU HG3 H 1 2.51 0.005 . 2 . . . . 43 Glu HG3 . 16489 1 275 . 1 1 44 44 ALA H H 1 8.08 0.005 . 1 . . . . 44 Ala HN . 16489 1 276 . 1 1 44 44 ALA HA H 1 4.31 0.005 . 1 . . . . 44 Ala HA . 16489 1 277 . 1 1 44 44 ALA HB1 H 1 1.59 0.005 . 1 . . . . 44 Ala HB . 16489 1 278 . 1 1 44 44 ALA HB2 H 1 1.59 0.005 . 1 . . . . 44 Ala HB . 16489 1 279 . 1 1 44 44 ALA HB3 H 1 1.59 0.005 . 1 . . . . 44 Ala HB . 16489 1 280 . 1 1 45 45 GLN H H 1 7.69 0.005 . 1 . . . . 45 Gln HN . 16489 1 281 . 1 1 45 45 GLN HA H 1 4.42 0.005 . 1 . . . . 45 Gln HA . 16489 1 282 . 1 1 45 45 GLN HB2 H 1 2.34 0.005 . 2 . . . . 45 Gln HB2 . 16489 1 283 . 1 1 45 45 GLN HB3 H 1 2.16 0.005 . 2 . . . . 45 Gln HB3 . 16489 1 284 . 1 1 45 45 GLN HE21 H 1 7.51 0.005 . 2 . . . . 45 Gln HE21 . 16489 1 285 . 1 1 45 45 GLN HE22 H 1 6.53 0.005 . 2 . . . . 45 Gln HE22 . 16489 1 286 . 1 1 45 45 GLN HG2 H 1 2.52 0.005 . 2 . . . . 45 Gln HG2 . 16489 1 287 . 1 1 45 45 GLN HG3 H 1 2.46 0.005 . 2 . . . . 45 Gln HG3 . 16489 1 288 . 1 1 46 46 ALA H H 1 7.95 0.005 . 1 . . . . 46 Ala HN . 16489 1 289 . 1 1 46 46 ALA HA H 1 4.46 0.005 . 1 . . . . 46 Ala HA . 16489 1 290 . 1 1 46 46 ALA HB1 H 1 1.55 0.005 . 1 . . . . 46 Ala HB . 16489 1 291 . 1 1 46 46 ALA HB2 H 1 1.55 0.005 . 1 . . . . 46 Ala HB . 16489 1 292 . 1 1 46 46 ALA HB3 H 1 1.55 0.005 . 1 . . . . 46 Ala HB . 16489 1 stop_ save_