data_36080 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36080 _Entry.Title ; NMR Structure and Localization of a Large Fragment of the SARS-CoV Fusion Protein: Implications in Viral Cell Fusion ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-02 _Entry.Accession_date 2017-10-23 _Entry.Last_release_date 2017-10-23 _Entry.Original_release_date 2017-10-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Bhattacharjya S. . . . 36080 2 D. Chatterjee D. . . . 36080 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'VIRAL PROTEIN' . 36080 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36080 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 56 36080 '15N chemical shifts' 56 36080 '1H chemical shifts' 141 36080 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 . . 2018-02-06 . original BMRB . 36080 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5XJK 'BMRB Entry Tracking System' 36080 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36080 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28988778 _Citation.Full_citation . _Citation.Title ; NMR structure and localization of a large fragment of the SARS-CoV fusion protein: Implications in viral cell fusion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1860 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-3002 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 407 _Citation.Page_last 415 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mukesh Mahajan M. . . . 36080 1 2 Deepak Chatterjee D. . . . 36080 1 3 Kannaian Bhuvaneswari K. . . . 36080 1 4 Shubhadra Pillay S. . . . 36080 1 5 Surajit Bhattacharjya S. . . . 36080 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36080 _Assembly.ID 1 _Assembly.Name 'Spike protein S2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36080 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36080 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Spike protein S2' _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 ; PRNTREVFAQVKQMYKTPTL KYFGGFNFSQILPSPLKPTK RSFIEDLLFNKVTLADAGFM KQYGE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'UNP RESIDUES 758-821' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7544.744 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PRO . 36080 1 2 2 ARG . 36080 1 3 3 ASN . 36080 1 4 4 THR . 36080 1 5 5 ARG . 36080 1 6 6 GLU . 36080 1 7 7 VAL . 36080 1 8 8 PHE . 36080 1 9 9 ALA . 36080 1 10 10 GLN . 36080 1 11 11 VAL . 36080 1 12 12 LYS . 36080 1 13 13 GLN . 36080 1 14 14 MET . 36080 1 15 15 TYR . 36080 1 16 16 LYS . 36080 1 17 17 THR . 36080 1 18 18 PRO . 36080 1 19 19 THR . 36080 1 20 20 LEU . 36080 1 21 21 LYS . 36080 1 22 22 TYR . 36080 1 23 23 PHE . 36080 1 24 24 GLY . 36080 1 25 25 GLY . 36080 1 26 26 PHE . 36080 1 27 27 ASN . 36080 1 28 28 PHE . 36080 1 29 29 SER . 36080 1 30 30 GLN . 36080 1 31 31 ILE . 36080 1 32 32 LEU . 36080 1 33 33 PRO . 36080 1 34 34 SER . 36080 1 35 35 PRO . 36080 1 36 36 LEU . 36080 1 37 37 LYS . 36080 1 38 38 PRO . 36080 1 39 39 THR . 36080 1 40 40 LYS . 36080 1 41 41 ARG . 36080 1 42 42 SER . 36080 1 43 43 PHE . 36080 1 44 44 ILE . 36080 1 45 45 GLU . 36080 1 46 46 ASP . 36080 1 47 47 LEU . 36080 1 48 48 LEU . 36080 1 49 49 PHE . 36080 1 50 50 ASN . 36080 1 51 51 LYS . 36080 1 52 52 VAL . 36080 1 53 53 THR . 36080 1 54 54 LEU . 36080 1 55 55 ALA . 36080 1 56 56 ASP . 36080 1 57 57 ALA . 36080 1 58 58 GLY . 36080 1 59 59 PHE . 36080 1 60 60 MET . 36080 1 61 61 LYS . 36080 1 62 62 GLN . 36080 1 63 63 TYR . 36080 1 64 64 GLY . 36080 1 65 65 GLU . 36080 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 . PRO 1 1 36080 1 . ARG 2 2 36080 1 . ASN 3 3 36080 1 . THR 4 4 36080 1 . ARG 5 5 36080 1 . GLU 6 6 36080 1 . VAL 7 7 36080 1 . PHE 8 8 36080 1 . ALA 9 9 36080 1 . GLN 10 10 36080 1 . VAL 11 11 36080 1 . LYS 12 12 36080 1 . GLN 13 13 36080 1 . MET 14 14 36080 1 . TYR 15 15 36080 1 . LYS 16 16 36080 1 . THR 17 17 36080 1 . PRO 18 18 36080 1 . THR 19 19 36080 1 . LEU 20 20 36080 1 . LYS 21 21 36080 1 . TYR 22 22 36080 1 . PHE 23 23 36080 1 . GLY 24 24 36080 1 . GLY 25 25 36080 1 . PHE 26 26 36080 1 . ASN 27 27 36080 1 . PHE 28 28 36080 1 . SER 29 29 36080 1 . GLN 30 30 36080 1 . ILE 31 31 36080 1 . LEU 32 32 36080 1 . PRO 33 33 36080 1 . SER 34 34 36080 1 . PRO 35 35 36080 1 . LEU 36 36 36080 1 . LYS 37 37 36080 1 . PRO 38 38 36080 1 . THR 39 39 36080 1 . LYS 40 40 36080 1 . ARG 41 41 36080 1 . SER 42 42 36080 1 . PHE 43 43 36080 1 . ILE 44 44 36080 1 . GLU 45 45 36080 1 . ASP 46 46 36080 1 . LEU 47 47 36080 1 . LEU 48 48 36080 1 . PHE 49 49 36080 1 . ASN 50 50 36080 1 . LYS 51 51 36080 1 . VAL 52 52 36080 1 . THR 53 53 36080 1 . LEU 54 54 36080 1 . ALA 55 55 36080 1 . ASP 56 56 36080 1 . ALA 57 57 36080 1 . GLY 58 58 36080 1 . PHE 59 59 36080 1 . MET 60 60 36080 1 . LYS 61 61 36080 1 . GLN 62 62 36080 1 . TYR 63 63 36080 1 . GLY 64 64 36080 1 . GLU 65 65 36080 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 36080 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 227859 organism . 'SARS coronavirus' HCoV-SARS . . Viruses . Betacoronavirus 'SARS-related coronavirus' . . . . . . . . . . . 'S, 2' . 36080 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 36080 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 36080 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36080 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 0.2 M [U-13C; U-15N] Large Fragment of the SARS-CoV Fusion Protein, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Large Fragment of the SARS-CoV Fusion Protein' '[U-13C; U-15N]' . . 1 $entity_1 . protein 0.2 . . M . . . . 36080 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36080 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36080 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 36080 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 36080 1 pH 6.5 . pH 36080 1 pressure 1 . atm 36080 1 temperature 298 . K 36080 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36080 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36080 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36080 2 'peak picking' 36080 2 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36080 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36080 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36080 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36080 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 36080 _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 NMR_spectrometer_1 Bruker DRX . 600 . . . 36080 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 36080 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36080 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36080 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36080 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36080 1 5 'Hetronuclear NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36080 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36080 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36080 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36080 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 36080 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 36080 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 36080 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36080 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36080 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36080 1 3 '3D HNCA' 1 $sample_1 isotropic 36080 1 4 '3D HN(CO)CA' 1 $sample_1 isotropic 36080 1 5 'Hetronuclear NOE' 1 $sample_1 isotropic 36080 1 6 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36080 1 7 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 36080 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG H H 1 8.840 0.201 . . . . . . A 2 ARG H . 36080 1 2 . 1 1 2 2 ARG HA H 1 4.409 0.000 . . . . . . A 2 ARG HA . 36080 1 3 . 1 1 2 2 ARG HB2 H 1 1.747 0.000 . . . . . . A 2 ARG HB2 . 36080 1 4 . 1 1 2 2 ARG CA C 13 56.458 0.031 . . . . . . A 2 ARG CA . 36080 1 5 . 1 1 2 2 ARG N N 15 120.573 0.727 . . . . . . A 2 ARG N . 36080 1 6 . 1 1 3 3 ASN H H 1 8.511 0.029 . . . . . . A 3 ASN H . 36080 1 7 . 1 1 3 3 ASN HA H 1 4.884 0.000 . . . . . . A 3 ASN HA . 36080 1 8 . 1 1 3 3 ASN HB2 H 1 2.972 0.000 . . . . . . A 3 ASN HB2 . 36080 1 9 . 1 1 3 3 ASN CA C 13 52.466 0.020 . . . . . . A 3 ASN CA . 36080 1 10 . 1 1 3 3 ASN N N 15 118.687 1.164 . . . . . . A 3 ASN N . 36080 1 11 . 1 1 4 4 THR H H 1 8.521 0.084 . . . . . . A 4 THR H . 36080 1 12 . 1 1 4 4 THR HA H 1 3.765 0.000 . . . . . . A 4 THR HA . 36080 1 13 . 1 1 4 4 THR CA C 13 66.153 0.090 . . . . . . A 4 THR CA . 36080 1 14 . 1 1 4 4 THR N N 15 118.094 1.762 . . . . . . A 4 THR N . 36080 1 15 . 1 1 5 5 ARG H H 1 8.299 0.161 . . . . . . A 5 ARG H . 36080 1 16 . 1 1 5 5 ARG HA H 1 4.022 0.000 . . . . . . A 5 ARG HA . 36080 1 17 . 1 1 5 5 ARG CA C 13 59.738 0.014 . . . . . . A 5 ARG CA . 36080 1 18 . 1 1 5 5 ARG N N 15 120.357 0.325 . . . . . . A 5 ARG N . 36080 1 19 . 1 1 6 6 GLU H H 1 8.248 0.248 . . . . . . A 6 GLU H . 36080 1 20 . 1 1 6 6 GLU HA H 1 4.884 0.000 . . . . . . A 6 GLU HA . 36080 1 21 . 1 1 6 6 GLU HB2 H 1 2.947 0.000 . . . . . . A 6 GLU HB2 . 36080 1 22 . 1 1 6 6 GLU CA C 13 58.711 0.056 . . . . . . A 6 GLU CA . 36080 1 23 . 1 1 6 6 GLU N N 15 119.940 0.066 . . . . . . A 6 GLU N . 36080 1 24 . 1 1 7 7 VAL H H 1 8.319 0.256 . . . . . . A 7 VAL H . 36080 1 25 . 1 1 7 7 VAL HA H 1 4.884 0.000 . . . . . . A 7 VAL HA . 36080 1 26 . 1 1 7 7 VAL HB H 1 2.972 0.000 . . . . . . A 7 VAL HB . 36080 1 27 . 1 1 7 7 VAL CA C 13 66.476 0.000 . . . . . . A 7 VAL CA . 36080 1 28 . 1 1 7 7 VAL N N 15 120.044 0.000 . . . . . . A 7 VAL N . 36080 1 29 . 1 1 8 8 PHE H H 1 8.464 0.165 . . . . . . A 8 PHE H . 36080 1 30 . 1 1 8 8 PHE HA H 1 4.309 0.000 . . . . . . A 8 PHE HA . 36080 1 31 . 1 1 8 8 PHE CA C 13 62.229 1.032 . . . . . . A 8 PHE CA . 36080 1 32 . 1 1 8 8 PHE N N 15 120.213 2.023 . . . . . . A 8 PHE N . 36080 1 33 . 1 1 9 9 ALA H H 1 8.748 0.042 . . . . . . A 9 ALA H . 36080 1 34 . 1 1 9 9 ALA CA C 13 58.320 2.826 . . . . . . A 9 ALA CA . 36080 1 35 . 1 1 9 9 ALA N N 15 123.074 0.000 . . . . . . A 9 ALA N . 36080 1 36 . 1 1 10 10 GLN H H 1 7.875 0.229 . . . . . . A 10 GLN H . 36080 1 37 . 1 1 10 10 GLN HA H 1 4.272 0.000 . . . . . . A 10 GLN HA . 36080 1 38 . 1 1 10 10 GLN HB2 H 1 2.122 0.000 . . . . . . A 10 GLN HB2 . 36080 1 39 . 1 1 10 10 GLN CA C 13 58.049 0.844 . . . . . . A 10 GLN CA . 36080 1 40 . 1 1 10 10 GLN N N 15 118.803 0.742 . . . . . . A 10 GLN N . 36080 1 41 . 1 1 11 11 VAL H H 1 8.216 0.070 . . . . . . A 11 VAL H . 36080 1 42 . 1 1 11 11 VAL HA H 1 3.634 0.000 . . . . . . A 11 VAL HA . 36080 1 43 . 1 1 11 11 VAL CA C 13 66.564 0.119 . . . . . . A 11 VAL CA . 36080 1 44 . 1 1 11 11 VAL N N 15 119.387 0.657 . . . . . . A 11 VAL N . 36080 1 45 . 1 1 12 12 LYS H H 1 8.125 0.019 . . . . . . A 12 LYS H . 36080 1 46 . 1 1 12 12 LYS CA C 13 60.030 0.000 . . . . . . A 12 LYS CA . 36080 1 47 . 1 1 12 12 LYS N N 15 118.441 0.000 . . . . . . A 12 LYS N . 36080 1 48 . 1 1 13 13 GLN H H 1 7.938 0.014 . . . . . . A 13 GLN H . 36080 1 49 . 1 1 13 13 GLN HA H 1 4.190 0.000 . . . . . . A 13 GLN HA . 36080 1 50 . 1 1 13 13 GLN HB2 H 1 2.141 0.000 . . . . . . A 13 GLN HB2 . 36080 1 51 . 1 1 13 13 GLN N N 15 117.400 0.000 . . . . . . A 13 GLN N . 36080 1 52 . 1 1 14 14 MET H H 1 8.665 0.002 . . . . . . A 14 MET H . 36080 1 53 . 1 1 14 14 MET CA C 13 60.782 0.008 . . . . . . A 14 MET CA . 36080 1 54 . 1 1 14 14 MET N N 15 120.872 0.000 . . . . . . A 14 MET N . 36080 1 55 . 1 1 15 15 TYR H H 1 8.530 0.258 . . . . . . A 15 TYR H . 36080 1 56 . 1 1 15 15 TYR HA H 1 4.472 0.000 . . . . . . A 15 TYR HA . 36080 1 57 . 1 1 15 15 TYR HB2 H 1 1.772 0.000 . . . . . . A 15 TYR HB2 . 36080 1 58 . 1 1 15 15 TYR CA C 13 56.523 0.237 . . . . . . A 15 TYR CA . 36080 1 59 . 1 1 15 15 TYR N N 15 120.520 0.557 . . . . . . A 15 TYR N . 36080 1 60 . 1 1 16 16 LYS H H 1 8.022 0.140 . . . . . . A 16 LYS H . 36080 1 61 . 1 1 16 16 LYS HA H 1 4.122 0.000 . . . . . . A 16 LYS HA . 36080 1 62 . 1 1 16 16 LYS HB2 H 1 1.697 0.000 . . . . . . A 16 LYS HB2 . 36080 1 63 . 1 1 16 16 LYS CA C 13 58.329 0.059 . . . . . . A 16 LYS CA . 36080 1 64 . 1 1 16 16 LYS N N 15 119.512 0.203 . . . . . . A 16 LYS N . 36080 1 65 . 1 1 17 17 THR H H 1 7.785 0.000 . . . . . . A 17 THR H . 36080 1 66 . 1 1 17 17 THR HA H 1 4.397 0.000 . . . . . . A 17 THR HA . 36080 1 67 . 1 1 17 17 THR HB H 1 3.034 0.000 . . . . . . A 17 THR HB . 36080 1 68 . 1 1 17 17 THR CA C 13 60.005 0.000 . . . . . . A 17 THR CA . 36080 1 69 . 1 1 17 17 THR N N 15 119.164 0.014 . . . . . . A 17 THR N . 36080 1 70 . 1 1 19 19 THR H H 1 8.070 0.002 . . . . . . A 19 THR H . 36080 1 71 . 1 1 19 19 THR CA C 13 62.258 0.053 . . . . . . A 19 THR CA . 36080 1 72 . 1 1 19 19 THR N N 15 123.178 0.000 . . . . . . A 19 THR N . 36080 1 73 . 1 1 20 20 LEU H H 1 8.087 0.045 . . . . . . A 20 LEU H . 36080 1 74 . 1 1 20 20 LEU HA H 1 4.297 0.000 . . . . . . A 20 LEU HA . 36080 1 75 . 1 1 20 20 LEU HB2 H 1 1.722 0.000 . . . . . . A 20 LEU HB2 . 36080 1 76 . 1 1 20 20 LEU CA C 13 55.147 0.040 . . . . . . A 20 LEU CA . 36080 1 77 . 1 1 20 20 LEU N N 15 123.240 0.098 . . . . . . A 20 LEU N . 36080 1 78 . 1 1 21 21 LYS H H 1 8.044 0.013 . . . . . . A 21 LYS H . 36080 1 79 . 1 1 21 21 LYS HA H 1 4.334 0.000 . . . . . . A 21 LYS HA . 36080 1 80 . 1 1 21 21 LYS HB2 H 1 1.322 0.000 . . . . . . A 21 LYS HB2 . 36080 1 81 . 1 1 21 21 LYS CA C 13 52.345 0.000 . . . . . . A 21 LYS CA . 36080 1 82 . 1 1 21 21 LYS N N 15 123.396 0.000 . . . . . . A 21 LYS N . 36080 1 83 . 1 1 22 22 TYR H H 1 7.831 0.060 . . . . . . A 22 TYR H . 36080 1 84 . 1 1 22 22 TYR HA H 1 4.147 0.000 . . . . . . A 22 TYR HA . 36080 1 85 . 1 1 22 22 TYR HB2 H 1 1.722 0.000 . . . . . . A 22 TYR HB2 . 36080 1 86 . 1 1 22 22 TYR CA C 13 59.942 0.062 . . . . . . A 22 TYR CA . 36080 1 87 . 1 1 22 22 TYR N N 15 118.048 1.346 . . . . . . A 22 TYR N . 36080 1 88 . 1 1 23 23 PHE H H 1 7.946 0.012 . . . . . . A 23 PHE H . 36080 1 89 . 1 1 23 23 PHE HA H 1 4.534 0.000 . . . . . . A 23 PHE HA . 36080 1 90 . 1 1 23 23 PHE CA C 13 58.718 0.021 . . . . . . A 23 PHE CA . 36080 1 91 . 1 1 23 23 PHE N N 15 112.774 4.448 . . . . . . A 23 PHE N . 36080 1 92 . 1 1 24 24 GLY H H 1 8.005 0.085 . . . . . . A 24 GLY H . 36080 1 93 . 1 1 24 24 GLY HA2 H 1 3.909 0.000 . . . . . . A 24 GLY HA2 . 36080 1 94 . 1 1 24 24 GLY CA C 13 46.458 0.026 . . . . . . A 24 GLY CA . 36080 1 95 . 1 1 24 24 GLY N N 15 106.999 0.730 . . . . . . A 24 GLY N . 36080 1 96 . 1 1 25 25 GLY H H 1 8.017 0.223 . . . . . . A 25 GLY H . 36080 1 97 . 1 1 25 25 GLY HA3 H 1 3.909 0.000 . . . . . . A 25 GLY HA3 . 36080 1 98 . 1 1 25 25 GLY CA C 13 45.153 0.020 . . . . . . A 25 GLY CA . 36080 1 99 . 1 1 25 25 GLY N N 15 112.044 5.674 . . . . . . A 25 GLY N . 36080 1 100 . 1 1 26 26 PHE H H 1 7.800 0.219 . . . . . . A 26 PHE H . 36080 1 101 . 1 1 26 26 PHE HA H 1 4.372 0.000 . . . . . . A 26 PHE HA . 36080 1 102 . 1 1 26 26 PHE HB2 H 1 2.859 0.000 . . . . . . A 26 PHE HB2 . 36080 1 103 . 1 1 26 26 PHE CA C 13 57.906 0.025 . . . . . . A 26 PHE CA . 36080 1 104 . 1 1 26 26 PHE N N 15 120.326 0.406 . . . . . . A 26 PHE N . 36080 1 105 . 1 1 27 27 ASN H H 1 8.291 0.175 . . . . . . A 27 ASN H . 36080 1 106 . 1 1 27 27 ASN HA H 1 4.709 0.000 . . . . . . A 27 ASN HA . 36080 1 107 . 1 1 27 27 ASN HB2 H 1 2.785 0.000 . . . . . . A 27 ASN HB2 . 36080 1 108 . 1 1 27 27 ASN CA C 13 52.090 0.022 . . . . . . A 27 ASN CA . 36080 1 109 . 1 1 27 27 ASN N N 15 121.334 0.579 . . . . . . A 27 ASN N . 36080 1 110 . 1 1 28 28 PHE H H 1 8.563 0.056 . . . . . . A 28 PHE H . 36080 1 111 . 1 1 28 28 PHE HA H 1 4.259 0.000 . . . . . . A 28 PHE HA . 36080 1 112 . 1 1 28 28 PHE HB2 H 1 3.147 0.000 . . . . . . A 28 PHE HB2 . 36080 1 113 . 1 1 28 28 PHE CA C 13 60.630 0.041 . . . . . . A 28 PHE CA . 36080 1 114 . 1 1 28 28 PHE N N 15 119.959 3.620 . . . . . . A 28 PHE N . 36080 1 115 . 1 1 29 29 SER H H 1 8.477 0.016 . . . . . . A 29 SER H . 36080 1 116 . 1 1 29 29 SER HA H 1 4.147 0.000 . . . . . . A 29 SER HA . 36080 1 117 . 1 1 29 29 SER CA C 13 61.195 0.000 . . . . . . A 29 SER CA . 36080 1 118 . 1 1 29 29 SER N N 15 114.235 0.000 . . . . . . A 29 SER N . 36080 1 119 . 1 1 30 30 GLN H H 1 7.882 0.000 . . . . . . A 30 GLN H . 36080 1 120 . 1 1 30 30 GLN CA C 13 56.782 0.001 . . . . . . A 30 GLN CA . 36080 1 121 . 1 1 30 30 GLN N N 15 116.580 0.000 . . . . . . A 30 GLN N . 36080 1 122 . 1 1 31 31 ILE H H 1 7.523 0.060 . . . . . . A 31 ILE H . 36080 1 123 . 1 1 31 31 ILE HA H 1 4.234 0.000 . . . . . . A 31 ILE HA . 36080 1 124 . 1 1 31 31 ILE HB H 1 1.897 0.000 . . . . . . A 31 ILE HB . 36080 1 125 . 1 1 31 31 ILE CA C 13 61.546 0.041 . . . . . . A 31 ILE CA . 36080 1 126 . 1 1 31 31 ILE N N 15 116.470 2.205 . . . . . . A 31 ILE N . 36080 1 127 . 1 1 32 32 LEU H H 1 7.446 0.027 . . . . . . A 32 LEU H . 36080 1 128 . 1 1 32 32 LEU HB2 H 1 1.685 0.000 . . . . . . A 32 LEU HB2 . 36080 1 129 . 1 1 32 32 LEU CA C 13 52.618 0.000 . . . . . . A 32 LEU CA . 36080 1 130 . 1 1 32 32 LEU N N 15 119.957 0.000 . . . . . . A 32 LEU N . 36080 1 131 . 1 1 38 38 PRO CA C 13 64.418 0.000 . . . . . . A 38 PRO CA . 36080 1 132 . 1 1 39 39 THR H H 1 7.753 0.009 . . . . . . A 39 THR H . 36080 1 133 . 1 1 39 39 THR HA H 1 4.272 0.000 . . . . . . A 39 THR HA . 36080 1 134 . 1 1 39 39 THR CA C 13 63.848 0.000 . . . . . . A 39 THR CA . 36080 1 135 . 1 1 39 39 THR N N 15 113.743 0.000 . . . . . . A 39 THR N . 36080 1 136 . 1 1 40 40 LYS H H 1 8.229 0.002 . . . . . . A 40 LYS H . 36080 1 137 . 1 1 40 40 LYS CA C 13 58.442 0.026 . . . . . . A 40 LYS CA . 36080 1 138 . 1 1 40 40 LYS N N 15 115.876 0.000 . . . . . . A 40 LYS N . 36080 1 139 . 1 1 41 41 ARG HA H 1 4.484 0.000 . . . . . . A 41 ARG HA . 36080 1 140 . 1 1 41 41 ARG CA C 13 60.021 0.011 . . . . . . A 41 ARG CA . 36080 1 141 . 1 1 41 41 ARG N N 15 123.24 40.322 . . . . . . A 41 ARG N . 36080 1 142 . 1 1 42 42 SER H H 1 8.106 0.007 . . . . . . A 42 SER H . 36080 1 143 . 1 1 42 42 SER HA H 1 4.497 0.000 . . . . . . A 42 SER HA . 36080 1 144 . 1 1 42 42 SER CA C 13 56.882 0.000 . . . . . . A 42 SER CA . 36080 1 145 . 1 1 42 42 SER N N 15 117.872 0.000 . . . . . . A 42 SER N . 36080 1 146 . 1 1 43 43 PHE H H 1 7.934 0.002 . . . . . . A 43 PHE H . 36080 1 147 . 1 1 43 43 PHE CA C 13 57.255 0.051 . . . . . . A 43 PHE CA . 36080 1 148 . 1 1 43 43 PHE N N 15 117.781 0.000 . . . . . . A 43 PHE N . 36080 1 149 . 1 1 44 44 ILE H H 1 7.975 0.075 . . . . . . A 44 ILE H . 36080 1 150 . 1 1 44 44 ILE HA H 1 4.184 0.000 . . . . . . A 44 ILE HA . 36080 1 151 . 1 1 44 44 ILE HB H 1 2.147 0.000 . . . . . . A 44 ILE HB . 36080 1 152 . 1 1 44 44 ILE HD11 H 1 0.923 0.000 . . . . . . A 44 ILE HD11 . 36080 1 153 . 1 1 44 44 ILE HD12 H 1 0.923 0.000 . . . . . . A 44 ILE HD12 . 36080 1 154 . 1 1 44 44 ILE HD13 H 1 0.923 0.000 . . . . . . A 44 ILE HD13 . 36080 1 155 . 1 1 44 44 ILE CA C 13 65.621 1.254 . . . . . . A 44 ILE CA . 36080 1 156 . 1 1 44 44 ILE N N 15 118.015 0.419 . . . . . . A 44 ILE N . 36080 1 157 . 1 1 45 45 GLU H H 1 7.931 0.260 . . . . . . A 45 GLU H . 36080 1 158 . 1 1 45 45 GLU CA C 13 60.036 0.039 . . . . . . A 45 GLU CA . 36080 1 159 . 1 1 45 45 GLU N N 15 117.585 1.416 . . . . . . A 45 GLU N . 36080 1 160 . 1 1 46 46 ASP H H 1 7.577 0.009 . . . . . . A 46 ASP H . 36080 1 161 . 1 1 46 46 ASP HA H 1 4.122 0.000 . . . . . . A 46 ASP HA . 36080 1 162 . 1 1 46 46 ASP HB2 H 1 2.210 0.000 . . . . . . A 46 ASP HB2 . 36080 1 163 . 1 1 46 46 ASP HB3 H 1 2.210 0.000 . . . . . . A 46 ASP HB3 . 36080 1 164 . 1 1 46 46 ASP CA C 13 58.022 0.000 . . . . . . A 46 ASP CA . 36080 1 165 . 1 1 46 46 ASP N N 15 115.850 0.000 . . . . . . A 46 ASP N . 36080 1 166 . 1 1 48 48 LEU H H 1 8.264 0.005 . . . . . . A 48 LEU H . 36080 1 167 . 1 1 48 48 LEU CA C 13 57.398 0.029 . . . . . . A 48 LEU CA . 36080 1 168 . 1 1 48 48 LEU N N 15 115.826 0.000 . . . . . . A 48 LEU N . 36080 1 169 . 1 1 49 49 PHE H H 1 8.194 0.108 . . . . . . A 49 PHE H . 36080 1 170 . 1 1 49 49 PHE HA H 1 4.284 0.000 . . . . . . A 49 PHE HA . 36080 1 171 . 1 1 49 49 PHE CA C 13 59.369 0.062 . . . . . . A 49 PHE CA . 36080 1 172 . 1 1 49 49 PHE N N 15 115.914 0.124 . . . . . . A 49 PHE N . 36080 1 173 . 1 1 50 50 ASN H H 1 8.046 0.019 . . . . . . A 50 ASN H . 36080 1 174 . 1 1 50 50 ASN HA H 1 4.484 0.000 . . . . . . A 50 ASN HA . 36080 1 175 . 1 1 50 50 ASN HB2 H 1 2.922 0.000 . . . . . . A 50 ASN HB2 . 36080 1 176 . 1 1 50 50 ASN CA C 13 54.839 0.011 . . . . . . A 50 ASN CA . 36080 1 177 . 1 1 50 50 ASN N N 15 116.586 0.786 . . . . . . A 50 ASN N . 36080 1 178 . 1 1 51 51 LYS H H 1 8.070 0.009 . . . . . . A 51 LYS H . 36080 1 179 . 1 1 51 51 LYS HA H 1 4.272 0.000 . . . . . . A 51 LYS HA . 36080 1 180 . 1 1 51 51 LYS CA C 13 57.105 0.000 . . . . . . A 51 LYS CA . 36080 1 181 . 1 1 51 51 LYS N N 15 122.2 43.904 . . . . . . A 51 LYS N . 36080 1 182 . 1 1 52 52 VAL H H 1 7.855 0.001 . . . . . . A 52 VAL H . 36080 1 183 . 1 1 52 52 VAL CA C 13 63.880 0.018 . . . . . . A 52 VAL CA . 36080 1 184 . 1 1 52 52 VAL N N 15 114.453 0.000 . . . . . . A 52 VAL N . 36080 1 185 . 1 1 53 53 THR H H 1 7.975 0.168 . . . . . . A 53 THR H . 36080 1 186 . 1 1 53 53 THR HA H 1 4.309 0.000 . . . . . . A 53 THR HA . 36080 1 187 . 1 1 53 53 THR HG21 H 1 1.197 0.000 . . . . . . A 53 THR HG21 . 36080 1 188 . 1 1 53 53 THR HG22 H 1 1.197 0.000 . . . . . . A 53 THR HG22 . 36080 1 189 . 1 1 53 53 THR HG23 H 1 1.197 0.000 . . . . . . A 53 THR HG23 . 36080 1 190 . 1 1 53 53 THR CA C 13 62.550 0.024 . . . . . . A 53 THR CA . 36080 1 191 . 1 1 53 53 THR N N 15 116.615 3.413 . . . . . . A 53 THR N . 36080 1 192 . 1 1 54 54 LEU H H 1 8.212 0.123 . . . . . . A 54 LEU H . 36080 1 193 . 1 1 54 54 LEU HA H 1 4.297 0.000 . . . . . . A 54 LEU HA . 36080 1 194 . 1 1 54 54 LEU HB2 H 1 1.797 0.000 . . . . . . A 54 LEU HB2 . 36080 1 195 . 1 1 54 54 LEU CA C 13 56.781 0.032 . . . . . . A 54 LEU CA . 36080 1 196 . 1 1 54 54 LEU N N 15 121.796 0.340 . . . . . . A 54 LEU N . 36080 1 197 . 1 1 55 55 ALA H H 1 8.031 0.044 . . . . . . A 55 ALA H . 36080 1 198 . 1 1 55 55 ALA HA H 1 4.284 0.000 . . . . . . A 55 ALA HA . 36080 1 199 . 1 1 55 55 ALA HB1 H 1 1.435 0.000 . . . . . . A 55 ALA HB1 . 36080 1 200 . 1 1 55 55 ALA HB2 H 1 1.435 0.000 . . . . . . A 55 ALA HB2 . 36080 1 201 . 1 1 55 55 ALA HB3 H 1 1.435 0.000 . . . . . . A 55 ALA HB3 . 36080 1 202 . 1 1 55 55 ALA CA C 13 53.892 0.029 . . . . . . A 55 ALA CA . 36080 1 203 . 1 1 55 55 ALA N N 15 119.977 2.027 . . . . . . A 55 ALA N . 36080 1 204 . 1 1 56 56 ASP H H 1 8.080 0.035 . . . . . . A 56 ASP H . 36080 1 205 . 1 1 56 56 ASP HA H 1 4.509 0.000 . . . . . . A 56 ASP HA . 36080 1 206 . 1 1 56 56 ASP HB2 H 1 2.835 0.000 . . . . . . A 56 ASP HB2 . 36080 1 207 . 1 1 56 56 ASP CA C 13 54.574 0.064 . . . . . . A 56 ASP CA . 36080 1 208 . 1 1 56 56 ASP N N 15 118.303 2.420 . . . . . . A 56 ASP N . 36080 1 209 . 1 1 57 57 ALA H H 1 8.109 0.142 . . . . . . A 57 ALA H . 36080 1 210 . 1 1 57 57 ALA HA H 1 4.309 0.000 . . . . . . A 57 ALA HA . 36080 1 211 . 1 1 57 57 ALA HB1 H 1 1.410 0.000 . . . . . . A 57 ALA HB1 . 36080 1 212 . 1 1 57 57 ALA HB2 H 1 1.410 0.000 . . . . . . A 57 ALA HB2 . 36080 1 213 . 1 1 57 57 ALA HB3 H 1 1.410 0.000 . . . . . . A 57 ALA HB3 . 36080 1 214 . 1 1 57 57 ALA CA C 13 53.559 0.020 . . . . . . A 57 ALA CA . 36080 1 215 . 1 1 57 57 ALA N N 15 117.732 6.952 . . . . . . A 57 ALA N . 36080 1 216 . 1 1 58 58 GLY H H 1 8.270 0.156 . . . . . . A 58 GLY H . 36080 1 217 . 1 1 58 58 GLY HA2 H 1 3.909 0.000 . . . . . . A 58 GLY HA2 . 36080 1 218 . 1 1 58 58 GLY CA C 13 46.750 0.012 . . . . . . A 58 GLY CA . 36080 1 219 . 1 1 58 58 GLY N N 15 111.214 6.328 . . . . . . A 58 GLY N . 36080 1 220 . 1 1 59 59 PHE H H 1 8.045 0.013 . . . . . . A 59 PHE H . 36080 1 221 . 1 1 59 59 PHE HA H 1 4.347 0.000 . . . . . . A 59 PHE HA . 36080 1 222 . 1 1 59 59 PHE HB2 H 1 3.134 0.000 . . . . . . A 59 PHE HB2 . 36080 1 223 . 1 1 59 59 PHE CA C 13 55.394 0.000 . . . . . . A 59 PHE CA . 36080 1 224 . 1 1 59 59 PHE N N 15 101.474 41.789 . . . . . . A 59 PHE N . 36080 1 225 . 1 1 60 60 MET H H 1 7.803 0.002 . . . . . . A 60 MET H . 36080 1 226 . 1 1 60 60 MET CA C 13 56.681 0.052 . . . . . . A 60 MET CA . 36080 1 227 . 1 1 60 60 MET N N 15 119.162 0.000 . . . . . . A 60 MET N . 36080 1 228 . 1 1 61 61 LYS H H 1 7.806 0.016 . . . . . . A 61 LYS H . 36080 1 229 . 1 1 61 61 LYS HB2 H 1 2.954 1.168 . . . . . . A 61 LYS HB2 . 36080 1 230 . 1 1 61 61 LYS CA C 13 58.277 0.032 . . . . . . A 61 LYS CA . 36080 1 231 . 1 1 61 61 LYS N N 15 118.623 0.852 . . . . . . A 61 LYS N . 36080 1 232 . 1 1 62 62 GLN H H 1 7.819 0.053 . . . . . . A 62 GLN H . 36080 1 233 . 1 1 62 62 GLN HA H 1 4.159 0.000 . . . . . . A 62 GLN HA . 36080 1 234 . 1 1 62 62 GLN HB2 H 1 2.022 0.000 . . . . . . A 62 GLN HB2 . 36080 1 235 . 1 1 62 62 GLN CA C 13 56.870 0.044 . . . . . . A 62 GLN CA . 36080 1 236 . 1 1 62 62 GLN N N 15 117.565 0.456 . . . . . . A 62 GLN N . 36080 1 237 . 1 1 63 63 TYR H H 1 7.778 0.056 . . . . . . A 63 TYR H . 36080 1 238 . 1 1 63 63 TYR HA H 1 4.422 0.000 . . . . . . A 63 TYR HA . 36080 1 239 . 1 1 63 63 TYR HB2 H 1 2.972 0.000 . . . . . . A 63 TYR HB2 . 36080 1 240 . 1 1 63 63 TYR CA C 13 58.790 0.025 . . . . . . A 63 TYR CA . 36080 1 241 . 1 1 63 63 TYR N N 15 116.471 4.049 . . . . . . A 63 TYR N . 36080 1 242 . 1 1 64 64 GLY H H 1 7.836 0.152 . . . . . . A 64 GLY H . 36080 1 243 . 1 1 64 64 GLY HA2 H 1 3.897 0.000 . . . . . . A 64 GLY HA2 . 36080 1 244 . 1 1 64 64 GLY HA3 H 1 3.897 0.000 . . . . . . A 64 GLY HA3 . 36080 1 245 . 1 1 64 64 GLY CA C 13 45.461 0.011 . . . . . . A 64 GLY CA . 36080 1 246 . 1 1 64 64 GLY N N 15 112.448 7.115 . . . . . . A 64 GLY N . 36080 1 247 . 1 1 65 65 GLU H H 1 7.607 0.016 . . . . . . A 65 GLU H . 36080 1 248 . 1 1 65 65 GLU HA H 1 4.272 0.000 . . . . . . A 65 GLU HA . 36080 1 249 . 1 1 65 65 GLU HB2 H 1 1.960 0.000 . . . . . . A 65 GLU HB2 . 36080 1 250 . 1 1 65 65 GLU HG2 H 1 2.447 0.000 . . . . . . A 65 GLU HG2 . 36080 1 251 . 1 1 65 65 GLU HG3 H 1 2.447 0.000 . . . . . . A 65 GLU HG3 . 36080 1 252 . 1 1 65 65 GLU CA C 13 56.510 0.000 . . . . . . A 65 GLU CA . 36080 1 253 . 1 1 65 65 GLU N N 15 122.511 0.000 . . . . . . A 65 GLU N . 36080 1 stop_ save_