data_50105 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50105 _Entry.Title ; Nipah virus phosphoprotein residues 588-650 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-29 _Entry.Accession_date 2019-11-29 _Entry.Last_release_date 2019-12-02 _Entry.Original_release_date 2019-12-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Malene Jensen . . . . 50105 2 Martin Blackledge . . . . 50105 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut de Biologie Structurale, Grenoble, France' . 50105 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50105 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 50105 '15N chemical shifts' 58 50105 '1H chemical shifts' 57 50105 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-05-29 2019-11-29 update BMRB 'update entry citation' 50105 1 . . 2020-01-10 2019-11-29 original author 'original release' 50105 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50098 'Nipah virus phosphoprotein residues 1-100' 50105 BMRB 50099 'Nipah virus phosphoprotein residues 91-190' 50105 BMRB 50100 'Nipah virus phosphoprotein residues 173-240' 50105 BMRB 50101 'Nipah virus phosphoprotein residues 223-319' 50105 BMRB 50102 'Nipah virus phosphoprotein residues 299-401' 50105 BMRB 50103 'Nipah virus phosphoprotein residues 387-479' 50105 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50105 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32348724 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Description of the Nipah Virus Phosphoprotein and Its Interaction With STAT1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 118 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 2470 _Citation.Page_last 2488 _Citation.Year 2020 _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 'Malene Ringkjybing' Jensen M. R. . . 50105 1 2 Filip Yabukarski F. . . . 50105 1 3 Guillaume Communie G. . . . 50105 1 4 Eric Condamine E. . . . 50105 1 5 Caroline Mas C. . . . 50105 1 6 Valentina Volchkova V. . . . 50105 1 7 Nicolas Tarbouriech N. . . . 50105 1 8 Jean-Marie Bourhis J. M. . . 50105 1 9 Viktor Volchkov V. . . . 50105 1 10 Martin Blackledge M. . . . 50105 1 11 Marc Jamin M. . . . 50105 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50105 _Assembly.ID 1 _Assembly.Name 'Nipah virus phosphoprotein residues 588-650' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'Nipah virus phosphoprotein' 1 $entity_1 . . yes native no no . . . 50105 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50105 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGKNNPELKPVIGRDILEQQ SLFSFDNVKNFRDGSLTNEP YGAAVQLREDLILPELNFEE TNASLEHHHHHH ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . 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 1 587 MET . 50105 1 2 588 GLY . 50105 1 3 589 LYS . 50105 1 4 590 ASN . 50105 1 5 591 ASN . 50105 1 6 592 PRO . 50105 1 7 593 GLU . 50105 1 8 594 LEU . 50105 1 9 595 LYS . 50105 1 10 596 PRO . 50105 1 11 597 VAL . 50105 1 12 598 ILE . 50105 1 13 599 GLY . 50105 1 14 600 ARG . 50105 1 15 601 ASP . 50105 1 16 602 ILE . 50105 1 17 603 LEU . 50105 1 18 604 GLU . 50105 1 19 605 GLN . 50105 1 20 606 GLN . 50105 1 21 607 SER . 50105 1 22 608 LEU . 50105 1 23 609 PHE . 50105 1 24 610 SER . 50105 1 25 611 PHE . 50105 1 26 612 ASP . 50105 1 27 613 ASN . 50105 1 28 614 VAL . 50105 1 29 615 LYS . 50105 1 30 616 ASN . 50105 1 31 617 PHE . 50105 1 32 618 ARG . 50105 1 33 619 ASP . 50105 1 34 620 GLY . 50105 1 35 621 SER . 50105 1 36 622 LEU . 50105 1 37 623 THR . 50105 1 38 624 ASN . 50105 1 39 625 GLU . 50105 1 40 626 PRO . 50105 1 41 627 TYR . 50105 1 42 628 GLY . 50105 1 43 629 ALA . 50105 1 44 630 ALA . 50105 1 45 631 VAL . 50105 1 46 632 GLN . 50105 1 47 633 LEU . 50105 1 48 634 ARG . 50105 1 49 635 GLU . 50105 1 50 636 ASP . 50105 1 51 637 LEU . 50105 1 52 638 ILE . 50105 1 53 639 LEU . 50105 1 54 640 PRO . 50105 1 55 641 GLU . 50105 1 56 642 LEU . 50105 1 57 643 ASN . 50105 1 58 644 PHE . 50105 1 59 645 GLU . 50105 1 60 646 GLU . 50105 1 61 647 THR . 50105 1 62 648 ASN . 50105 1 63 649 ALA . 50105 1 64 650 SER . 50105 1 65 651 LEU . 50105 1 66 652 GLU . 50105 1 67 653 HIS . 50105 1 68 654 HIS . 50105 1 69 655 HIS . 50105 1 70 656 HIS . 50105 1 71 657 HIS . 50105 1 72 658 HIS . 50105 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 . MET 1 1 50105 1 . GLY 2 2 50105 1 . LYS 3 3 50105 1 . ASN 4 4 50105 1 . ASN 5 5 50105 1 . PRO 6 6 50105 1 . GLU 7 7 50105 1 . LEU 8 8 50105 1 . LYS 9 9 50105 1 . PRO 10 10 50105 1 . VAL 11 11 50105 1 . ILE 12 12 50105 1 . GLY 13 13 50105 1 . ARG 14 14 50105 1 . ASP 15 15 50105 1 . ILE 16 16 50105 1 . LEU 17 17 50105 1 . GLU 18 18 50105 1 . GLN 19 19 50105 1 . GLN 20 20 50105 1 . SER 21 21 50105 1 . LEU 22 22 50105 1 . PHE 23 23 50105 1 . SER 24 24 50105 1 . PHE 25 25 50105 1 . ASP 26 26 50105 1 . ASN 27 27 50105 1 . VAL 28 28 50105 1 . LYS 29 29 50105 1 . ASN 30 30 50105 1 . PHE 31 31 50105 1 . ARG 32 32 50105 1 . ASP 33 33 50105 1 . GLY 34 34 50105 1 . SER 35 35 50105 1 . LEU 36 36 50105 1 . THR 37 37 50105 1 . ASN 38 38 50105 1 . GLU 39 39 50105 1 . PRO 40 40 50105 1 . TYR 41 41 50105 1 . GLY 42 42 50105 1 . ALA 43 43 50105 1 . ALA 44 44 50105 1 . VAL 45 45 50105 1 . GLN 46 46 50105 1 . LEU 47 47 50105 1 . ARG 48 48 50105 1 . GLU 49 49 50105 1 . ASP 50 50 50105 1 . LEU 51 51 50105 1 . ILE 52 52 50105 1 . LEU 53 53 50105 1 . PRO 54 54 50105 1 . GLU 55 55 50105 1 . LEU 56 56 50105 1 . ASN 57 57 50105 1 . PHE 58 58 50105 1 . GLU 59 59 50105 1 . GLU 60 60 50105 1 . THR 61 61 50105 1 . ASN 62 62 50105 1 . ALA 63 63 50105 1 . SER 64 64 50105 1 . LEU 65 65 50105 1 . GLU 66 66 50105 1 . HIS 67 67 50105 1 . HIS 68 68 50105 1 . HIS 69 69 50105 1 . HIS 70 70 50105 1 . HIS 71 71 50105 1 . HIS 72 72 50105 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50105 _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 . 121791 virus . 'Nipah virus' 'Nipah virus' . . Virus . henipavirus 'Nipah virus' . . . . . . . . . . . . . 50105 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50105 _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' . . . Escherichia coli . . . plasmid . . pET28 . . . 50105 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50105 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50105 1 2 'Bis-Tris ph 6.0' 'natural abundance' . . . . . . 20 . . mM . . . . 50105 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50105 1 4 Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 50105 1 5 glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 50105 1 6 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50105 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 50105 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 150 . mM 50105 1 pH 6.0 . pH 50105 1 pressure 1 . atm 50105 1 temperature 298 . K 50105 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50105 _Software.ID 1 _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 . . 50105 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 50105 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 50105 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50105 _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 . . . . . . . . . . . . . . . . 50105 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50105 1 3 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50105 1 4 '3D HNCOCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50105 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50105 1 6 '3D HNCOCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50105 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50105 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 50105 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 water protons . . . . ppm 4.774 internal indirect 0.251449530 . . . . . 50105 1 H 1 water protons . . . . ppm 4.774 internal direct 1 . . . . . 50105 1 N 15 water protons . . . . ppm 4.774 internal indirect 0.101329118 . . . . . 50105 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 50105 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 50105 1 2 '3D HNCO' . . . 50105 1 3 '3D HNCACO' . . . 50105 1 4 '3D HNCOCA' . . . 50105 1 5 '3D HNCA' . . . 50105 1 6 '3D HNCOCACB' . . . 50105 1 7 '3D HNCACB' . . . 50105 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 3 3 LYS C C 13 176.354 . . 1 . . . . . 589 K CO . 50105 1 2 . 1 . 1 3 3 LYS CA C 13 56.823 . . 1 . . . . . 589 K CA . 50105 1 3 . 1 . 1 3 3 LYS CB C 13 33.150 . . 1 . . . . . 589 K CB . 50105 1 4 . 1 . 1 4 4 ASN H H 1 8.588 . . 1 . . . . . 590 N HN . 50105 1 5 . 1 . 1 4 4 ASN C C 13 174.462 . . 1 . . . . . 590 N CO . 50105 1 6 . 1 . 1 4 4 ASN CA C 13 53.261 . . 1 . . . . . 590 N CA . 50105 1 7 . 1 . 1 4 4 ASN CB C 13 38.993 . . 1 . . . . . 590 N CB . 50105 1 8 . 1 . 1 4 4 ASN N N 15 119.417 . . 1 . . . . . 590 N N . 50105 1 9 . 1 . 1 5 5 ASN H H 1 8.376 . . 1 . . . . . 591 N HN . 50105 1 10 . 1 . 1 5 5 ASN C C 13 173.316 . . 1 . . . . . 591 N CO . 50105 1 11 . 1 . 1 5 5 ASN CA C 13 51.469 . . 1 . . . . . 591 N CA . 50105 1 12 . 1 . 1 5 5 ASN CB C 13 38.822 . . 1 . . . . . 591 N CB . 50105 1 13 . 1 . 1 5 5 ASN N N 15 120.013 . . 1 . . . . . 591 N N . 50105 1 14 . 1 . 1 6 6 PRO C C 13 176.851 . . 1 . . . . . 592 P CO . 50105 1 15 . 1 . 1 6 6 PRO CA C 13 63.597 . . 1 . . . . . 592 P CA . 50105 1 16 . 1 . 1 6 6 PRO CB C 13 32.154 . . 1 . . . . . 592 P CB . 50105 1 17 . 1 . 1 6 6 PRO N N 15 136.903 . . 1 . . . . . 592 P N . 50105 1 18 . 1 . 1 7 7 GLU H H 1 8.482 . . 1 . . . . . 593 E HN . 50105 1 19 . 1 . 1 7 7 GLU C C 13 176.426 . . 1 . . . . . 593 E CO . 50105 1 20 . 1 . 1 7 7 GLU CA C 13 56.647 . . 1 . . . . . 593 E CA . 50105 1 21 . 1 . 1 7 7 GLU CB C 13 30.082 . . 1 . . . . . 593 E CB . 50105 1 22 . 1 . 1 7 7 GLU N N 15 120.297 . . 1 . . . . . 593 E N . 50105 1 23 . 1 . 1 8 8 LEU H H 1 8.090 . . 1 . . . . . 594 L HN . 50105 1 24 . 1 . 1 8 8 LEU C C 13 176.855 . . 1 . . . . . 594 L CO . 50105 1 25 . 1 . 1 8 8 LEU CA C 13 54.937 . . 1 . . . . . 594 L CA . 50105 1 26 . 1 . 1 8 8 LEU CB C 13 42.294 . . 1 . . . . . 594 L CB . 50105 1 27 . 1 . 1 8 8 LEU N N 15 123.277 . . 1 . . . . . 594 L N . 50105 1 28 . 1 . 1 9 9 LYS H H 1 8.241 . . 1 . . . . . 595 K HN . 50105 1 29 . 1 . 1 9 9 LYS C C 13 174.288 . . 1 . . . . . 595 K CO . 50105 1 30 . 1 . 1 9 9 LYS CA C 13 54.092 . . 1 . . . . . 595 K CA . 50105 1 31 . 1 . 1 9 9 LYS CB C 13 32.495 . . 1 . . . . . 595 K CB . 50105 1 32 . 1 . 1 9 9 LYS N N 15 123.801 . . 1 . . . . . 595 K N . 50105 1 33 . 1 . 1 10 10 PRO C C 13 176.712 . . 1 . . . . . 596 P CO . 50105 1 34 . 1 . 1 10 10 PRO CA C 13 63.084 . . 1 . . . . . 596 P CA . 50105 1 35 . 1 . 1 10 10 PRO CB C 13 32.199 . . 1 . . . . . 596 P CB . 50105 1 36 . 1 . 1 11 11 VAL H H 1 8.334 . . 1 . . . . . 597 V HN . 50105 1 37 . 1 . 1 11 11 VAL C C 13 176.252 . . 1 . . . . . 597 V CO . 50105 1 38 . 1 . 1 11 11 VAL CA C 13 62.457 . . 1 . . . . . 597 V CA . 50105 1 39 . 1 . 1 11 11 VAL CB C 13 32.771 . . 1 . . . . . 597 V CB . 50105 1 40 . 1 . 1 11 11 VAL N N 15 121.419 . . 1 . . . . . 597 V N . 50105 1 41 . 1 . 1 12 12 ILE H H 1 8.261 . . 1 . . . . . 598 I HN . 50105 1 42 . 1 . 1 12 12 ILE C C 13 176.566 . . 1 . . . . . 598 I CO . 50105 1 43 . 1 . 1 12 12 ILE CA C 13 61.067 . . 1 . . . . . 598 I CA . 50105 1 44 . 1 . 1 12 12 ILE CB C 13 38.694 . . 1 . . . . . 598 I CB . 50105 1 45 . 1 . 1 12 12 ILE N N 15 125.535 . . 1 . . . . . 598 I N . 50105 1 46 . 1 . 1 13 13 GLY H H 1 8.523 . . 1 . . . . . 599 G HN . 50105 1 47 . 1 . 1 13 13 GLY C C 13 174.060 . . 1 . . . . . 599 G CO . 50105 1 48 . 1 . 1 13 13 GLY CA C 13 45.400 . . 1 . . . . . 599 G CA . 50105 1 49 . 1 . 1 13 13 GLY N N 15 113.331 . . 1 . . . . . 599 G N . 50105 1 50 . 1 . 1 14 14 ARG H H 1 8.209 . . 1 . . . . . 600 R HN . 50105 1 51 . 1 . 1 14 14 ARG C C 13 176.124 . . 1 . . . . . 600 R CO . 50105 1 52 . 1 . 1 14 14 ARG CA C 13 56.561 . . 1 . . . . . 600 R CA . 50105 1 53 . 1 . 1 14 14 ARG CB C 13 31.025 . . 1 . . . . . 600 R CB . 50105 1 54 . 1 . 1 14 14 ARG N N 15 120.632 . . 1 . . . . . 600 R N . 50105 1 55 . 1 . 1 15 15 ASP H H 1 8.502 . . 1 . . . . . 601 D HN . 50105 1 56 . 1 . 1 15 15 ASP C C 13 176.583 . . 1 . . . . . 601 D CO . 50105 1 57 . 1 . 1 15 15 ASP CA C 13 54.768 . . 1 . . . . . 601 D CA . 50105 1 58 . 1 . 1 15 15 ASP CB C 13 40.956 . . 1 . . . . . 601 D CB . 50105 1 59 . 1 . 1 15 15 ASP N N 15 120.677 . . 1 . . . . . 601 D N . 50105 1 60 . 1 . 1 16 16 ILE H H 1 7.967 . . 1 . . . . . 602 I HN . 50105 1 61 . 1 . 1 16 16 ILE C C 13 176.643 . . 1 . . . . . 602 I CO . 50105 1 62 . 1 . 1 16 16 ILE CA C 13 61.817 . . 1 . . . . . 602 I CA . 50105 1 63 . 1 . 1 16 16 ILE CB C 13 38.502 . . 1 . . . . . 602 I CB . 50105 1 64 . 1 . 1 16 16 ILE N N 15 120.813 . . 1 . . . . . 602 I N . 50105 1 65 . 1 . 1 17 17 LEU H H 1 8.181 . . 1 . . . . . 603 L HN . 50105 1 66 . 1 . 1 17 17 LEU C C 13 178.044 . . 1 . . . . . 603 L CO . 50105 1 67 . 1 . 1 17 17 LEU CA C 13 55.878 . . 1 . . . . . 603 L CA . 50105 1 68 . 1 . 1 17 17 LEU CB C 13 42.095 . . 1 . . . . . 603 L CB . 50105 1 69 . 1 . 1 17 17 LEU N N 15 124.369 . . 1 . . . . . 603 L N . 50105 1 70 . 1 . 1 18 18 GLU H H 1 8.269 . . 1 . . . . . 604 E HN . 50105 1 71 . 1 . 1 18 18 GLU C C 13 176.983 . . 1 . . . . . 604 E CO . 50105 1 72 . 1 . 1 18 18 GLU CA C 13 57.184 . . 1 . . . . . 604 E CA . 50105 1 73 . 1 . 1 18 18 GLU CB C 13 30.048 . . 1 . . . . . 604 E CB . 50105 1 74 . 1 . 1 18 18 GLU N N 15 120.835 . . 1 . . . . . 604 E N . 50105 1 75 . 1 . 1 19 19 GLN H H 1 8.247 . . 1 . . . . . 605 Q HN . 50105 1 76 . 1 . 1 19 19 GLN C C 13 176.424 . . 1 . . . . . 605 Q CO . 50105 1 77 . 1 . 1 19 19 GLN CA C 13 56.541 . . 1 . . . . . 605 Q CA . 50105 1 78 . 1 . 1 19 19 GLN CB C 13 29.290 . . 1 . . . . . 605 Q CB . 50105 1 79 . 1 . 1 19 19 GLN N N 15 120.414 . . 1 . . . . . 605 Q N . 50105 1 80 . 1 . 1 20 20 GLN H H 1 8.347 . . 1 . . . . . 606 Q HN . 50105 1 81 . 1 . 1 20 20 GLN C C 13 176.379 . . 1 . . . . . 606 Q CO . 50105 1 82 . 1 . 1 20 20 GLN CA C 13 56.493 . . 1 . . . . . 606 Q CA . 50105 1 83 . 1 . 1 20 20 GLN CB C 13 29.333 . . 1 . . . . . 606 Q CB . 50105 1 84 . 1 . 1 20 20 GLN N N 15 120.453 . . 1 . . . . . 606 Q N . 50105 1 85 . 1 . 1 21 21 SER H H 1 8.262 . . 1 . . . . . 607 S HN . 50105 1 86 . 1 . 1 21 21 SER C C 13 174.644 . . 1 . . . . . 607 S CO . 50105 1 87 . 1 . 1 21 21 SER CA C 13 58.689 . . 1 . . . . . 607 S CA . 50105 1 88 . 1 . 1 21 21 SER CB C 13 63.669 . . 1 . . . . . 607 S CB . 50105 1 89 . 1 . 1 21 21 SER N N 15 116.331 . . 1 . . . . . 607 S N . 50105 1 90 . 1 . 1 22 22 LEU H H 1 8.090 . . 1 . . . . . 608 L HN . 50105 1 91 . 1 . 1 22 22 LEU C C 13 177.088 . . 1 . . . . . 608 L CO . 50105 1 92 . 1 . 1 22 22 LEU CA C 13 55.613 . . 1 . . . . . 608 L CA . 50105 1 93 . 1 . 1 22 22 LEU CB C 13 42.279 . . 1 . . . . . 608 L CB . 50105 1 94 . 1 . 1 22 22 LEU N N 15 123.467 . . 1 . . . . . 608 L N . 50105 1 95 . 1 . 1 23 23 PHE H H 1 8.049 . . 1 . . . . . 609 F HN . 50105 1 96 . 1 . 1 23 23 PHE C C 13 175.576 . . 1 . . . . . 609 F CO . 50105 1 97 . 1 . 1 23 23 PHE CA C 13 57.598 . . 1 . . . . . 609 F CA . 50105 1 98 . 1 . 1 23 23 PHE CB C 13 39.691 . . 1 . . . . . 609 F CB . 50105 1 99 . 1 . 1 23 23 PHE N N 15 119.551 . . 1 . . . . . 609 F N . 50105 1 100 . 1 . 1 24 24 SER H H 1 7.973 . . 1 . . . . . 610 S HN . 50105 1 101 . 1 . 1 24 24 SER C C 13 174.256 . . 1 . . . . . 610 S CO . 50105 1 102 . 1 . 1 24 24 SER CA C 13 58.022 . . 1 . . . . . 610 S CA . 50105 1 103 . 1 . 1 24 24 SER CB C 13 63.941 . . 1 . . . . . 610 S CB . 50105 1 104 . 1 . 1 24 24 SER N N 15 116.731 . . 1 . . . . . 610 S N . 50105 1 105 . 1 . 1 25 25 PHE H H 1 8.231 . . 1 . . . . . 611 F HN . 50105 1 106 . 1 . 1 25 25 PHE C C 13 175.637 . . 1 . . . . . 611 F CO . 50105 1 107 . 1 . 1 25 25 PHE CA C 13 58.177 . . 1 . . . . . 611 F CA . 50105 1 108 . 1 . 1 25 25 PHE CB C 13 39.399 . . 1 . . . . . 611 F CB . 50105 1 109 . 1 . 1 25 25 PHE N N 15 122.206 . . 1 . . . . . 611 F N . 50105 1 110 . 1 . 1 26 26 ASP H H 1 8.243 . . 1 . . . . . 612 D HN . 50105 1 111 . 1 . 1 26 26 ASP C C 13 175.948 . . 1 . . . . . 612 D CO . 50105 1 112 . 1 . 1 26 26 ASP CA C 13 54.648 . . 1 . . . . . 612 D CA . 50105 1 113 . 1 . 1 26 26 ASP CB C 13 41.109 . . 1 . . . . . 612 D CB . 50105 1 114 . 1 . 1 26 26 ASP N N 15 120.645 . . 1 . . . . . 612 D N . 50105 1 115 . 1 . 1 27 27 ASN H H 1 8.209 . . 1 . . . . . 613 N HN . 50105 1 116 . 1 . 1 27 27 ASN C C 13 175.375 . . 1 . . . . . 613 N CO . 50105 1 117 . 1 . 1 27 27 ASN CA C 13 53.602 . . 1 . . . . . 613 N CA . 50105 1 118 . 1 . 1 27 27 ASN CB C 13 38.862 . . 1 . . . . . 613 N CB . 50105 1 119 . 1 . 1 27 27 ASN N N 15 118.595 . . 1 . . . . . 613 N N . 50105 1 120 . 1 . 1 28 28 VAL H H 1 7.978 . . 1 . . . . . 614 V HN . 50105 1 121 . 1 . 1 28 28 VAL C C 13 176.391 . . 1 . . . . . 614 V CO . 50105 1 122 . 1 . 1 28 28 VAL CA C 13 63.079 . . 1 . . . . . 614 V CA . 50105 1 123 . 1 . 1 28 28 VAL CB C 13 32.481 . . 1 . . . . . 614 V CB . 50105 1 124 . 1 . 1 28 28 VAL N N 15 119.809 . . 1 . . . . . 614 V N . 50105 1 125 . 1 . 1 29 29 LYS H H 1 8.257 . . 1 . . . . . 615 K HN . 50105 1 126 . 1 . 1 29 29 LYS C C 13 176.242 . . 1 . . . . . 615 K CO . 50105 1 127 . 1 . 1 29 29 LYS CA C 13 56.688 . . 1 . . . . . 615 K CA . 50105 1 128 . 1 . 1 29 29 LYS CB C 13 32.794 . . 1 . . . . . 615 K CB . 50105 1 129 . 1 . 1 29 29 LYS N N 15 123.482 . . 1 . . . . . 615 K N . 50105 1 130 . 1 . 1 30 30 ASN H H 1 8.232 . . 1 . . . . . 616 N HN . 50105 1 131 . 1 . 1 30 30 ASN C C 13 174.854 . . 1 . . . . . 616 N CO . 50105 1 132 . 1 . 1 30 30 ASN CA C 13 53.206 . . 1 . . . . . 616 N CA . 50105 1 133 . 1 . 1 30 30 ASN CB C 13 38.992 . . 1 . . . . . 616 N CB . 50105 1 134 . 1 . 1 30 30 ASN N N 15 118.842 . . 1 . . . . . 616 N N . 50105 1 135 . 1 . 1 31 31 PHE H H 1 8.119 . . 1 . . . . . 617 F HN . 50105 1 136 . 1 . 1 31 31 PHE C C 13 175.771 . . 1 . . . . . 617 F CO . 50105 1 137 . 1 . 1 31 31 PHE CA C 13 58.071 . . 1 . . . . . 617 F CA . 50105 1 138 . 1 . 1 31 31 PHE CB C 13 39.530 . . 1 . . . . . 617 F CB . 50105 1 139 . 1 . 1 31 31 PHE N N 15 120.648 . . 1 . . . . . 617 F N . 50105 1 140 . 1 . 1 32 32 ARG H H 1 8.237 . . 1 . . . . . 618 R HN . 50105 1 141 . 1 . 1 32 32 ARG C C 13 175.834 . . 1 . . . . . 618 R CO . 50105 1 142 . 1 . 1 32 32 ARG CA C 13 56.226 . . 1 . . . . . 618 R CA . 50105 1 143 . 1 . 1 32 32 ARG CB C 13 30.861 . . 1 . . . . . 618 R CB . 50105 1 144 . 1 . 1 32 32 ARG N N 15 122.437 . . 1 . . . . . 618 R N . 50105 1 145 . 1 . 1 33 33 ASP H H 1 8.255 . . 1 . . . . . 619 D HN . 50105 1 146 . 1 . 1 33 33 ASP C C 13 176.869 . . 1 . . . . . 619 D CO . 50105 1 147 . 1 . 1 33 33 ASP CA C 13 54.533 . . 1 . . . . . 619 D CA . 50105 1 148 . 1 . 1 33 33 ASP CB C 13 41.194 . . 1 . . . . . 619 D CB . 50105 1 149 . 1 . 1 33 33 ASP N N 15 121.421 . . 1 . . . . . 619 D N . 50105 1 150 . 1 . 1 34 34 GLY H H 1 8.374 . . 1 . . . . . 620 G HN . 50105 1 151 . 1 . 1 34 34 GLY C C 13 174.551 . . 1 . . . . . 620 G CO . 50105 1 152 . 1 . 1 34 34 GLY CA C 13 45.695 . . 1 . . . . . 620 G CA . 50105 1 153 . 1 . 1 34 34 GLY N N 15 109.963 . . 1 . . . . . 620 G N . 50105 1 154 . 1 . 1 35 35 SER H H 1 8.255 . . 1 . . . . . 621 S HN . 50105 1 155 . 1 . 1 35 35 SER C C 13 174.766 . . 1 . . . . . 621 S CO . 50105 1 156 . 1 . 1 35 35 SER CA C 13 58.904 . . 1 . . . . . 621 S CA . 50105 1 157 . 1 . 1 35 35 SER CB C 13 63.894 . . 1 . . . . . 621 S CB . 50105 1 158 . 1 . 1 35 35 SER N N 15 115.835 . . 1 . . . . . 621 S N . 50105 1 159 . 1 . 1 36 36 LEU H H 1 8.264 . . 1 . . . . . 622 L HN . 50105 1 160 . 1 . 1 36 36 LEU C C 13 177.590 . . 1 . . . . . 622 L CO . 50105 1 161 . 1 . 1 36 36 LEU CA C 13 55.405 . . 1 . . . . . 622 L CA . 50105 1 162 . 1 . 1 36 36 LEU CB C 13 42.282 . . 1 . . . . . 622 L CB . 50105 1 163 . 1 . 1 36 36 LEU N N 15 123.483 . . 1 . . . . . 622 L N . 50105 1 164 . 1 . 1 37 37 THR H H 1 8.047 . . 1 . . . . . 623 T HN . 50105 1 165 . 1 . 1 37 37 THR C C 13 174.134 . . 1 . . . . . 623 T CO . 50105 1 166 . 1 . 1 37 37 THR CA C 13 61.772 . . 1 . . . . . 623 T CA . 50105 1 167 . 1 . 1 37 37 THR CB C 13 69.736 . . 1 . . . . . 623 T CB . 50105 1 168 . 1 . 1 37 37 THR N N 15 113.705 . . 1 . . . . . 623 T N . 50105 1 169 . 1 . 1 38 38 ASN H H 1 8.382 . . 1 . . . . . 624 N HN . 50105 1 170 . 1 . 1 38 38 ASN C C 13 174.713 . . 1 . . . . . 624 N CO . 50105 1 171 . 1 . 1 38 38 ASN CA C 13 53.231 . . 1 . . . . . 624 N CA . 50105 1 172 . 1 . 1 38 38 ASN CB C 13 39.090 . . 1 . . . . . 624 N CB . 50105 1 173 . 1 . 1 38 38 ASN N N 15 120.510 . . 1 . . . . . 624 N N . 50105 1 174 . 1 . 1 39 39 GLU H H 1 8.239 . . 1 . . . . . 625 E HN . 50105 1 175 . 1 . 1 39 39 GLU C C 13 174.599 . . 1 . . . . . 625 E CO . 50105 1 176 . 1 . 1 39 39 GLU CA C 13 54.499 . . 1 . . . . . 625 E CA . 50105 1 177 . 1 . 1 39 39 GLU CB C 13 29.756 . . 1 . . . . . 625 E CB . 50105 1 178 . 1 . 1 39 39 GLU N N 15 121.999 . . 1 . . . . . 625 E N . 50105 1 179 . 1 . 1 40 40 PRO C C 13 176.718 . . 1 . . . . . 626 P CO . 50105 1 180 . 1 . 1 40 40 PRO CA C 13 63.425 . . 1 . . . . . 626 P CA . 50105 1 181 . 1 . 1 40 40 PRO CB C 13 31.876 . . 1 . . . . . 626 P CB . 50105 1 182 . 1 . 1 41 41 TYR H H 1 8.209 . . 1 . . . . . 627 Y HN . 50105 1 183 . 1 . 1 41 41 TYR C C 13 176.518 . . 1 . . . . . 627 Y CO . 50105 1 184 . 1 . 1 41 41 TYR CA C 13 58.065 . . 1 . . . . . 627 Y CA . 50105 1 185 . 1 . 1 41 41 TYR CB C 13 38.653 . . 1 . . . . . 627 Y CB . 50105 1 186 . 1 . 1 41 41 TYR N N 15 120.065 . . 1 . . . . . 627 Y N . 50105 1 187 . 1 . 1 42 42 GLY H H 1 8.220 . . 1 . . . . . 628 G HN . 50105 1 188 . 1 . 1 42 42 GLY C C 13 173.815 . . 1 . . . . . 628 G CO . 50105 1 189 . 1 . 1 42 42 GLY CA C 13 45.376 . . 1 . . . . . 628 G CA . 50105 1 190 . 1 . 1 42 42 GLY N N 15 110.868 . . 1 . . . . . 628 G N . 50105 1 191 . 1 . 1 43 43 ALA H H 1 8.032 . . 1 . . . . . 629 A HN . 50105 1 192 . 1 . 1 43 43 ALA C C 13 177.549 . . 1 . . . . . 629 A CO . 50105 1 193 . 1 . 1 43 43 ALA CA C 13 52.579 . . 1 . . . . . 629 A CA . 50105 1 194 . 1 . 1 43 43 ALA CB C 13 19.323 . . 1 . . . . . 629 A CB . 50105 1 195 . 1 . 1 43 43 ALA N N 15 123.669 . . 1 . . . . . 629 A N . 50105 1 196 . 1 . 1 44 44 ALA H H 1 8.220 . . 1 . . . . . 630 A HN . 50105 1 197 . 1 . 1 44 44 ALA C C 13 177.888 . . 1 . . . . . 630 A CO . 50105 1 198 . 1 . 1 44 44 ALA CA C 13 52.631 . . 1 . . . . . 630 A CA . 50105 1 199 . 1 . 1 44 44 ALA CB C 13 19.026 . . 1 . . . . . 630 A CB . 50105 1 200 . 1 . 1 44 44 ALA N N 15 122.782 . . 1 . . . . . 630 A N . 50105 1 201 . 1 . 1 45 45 VAL H H 1 7.981 . . 1 . . . . . 631 V HN . 50105 1 202 . 1 . 1 45 45 VAL C C 13 176.064 . . 1 . . . . . 631 V CO . 50105 1 203 . 1 . 1 45 45 VAL CA C 13 62.489 . . 1 . . . . . 631 V CA . 50105 1 204 . 1 . 1 45 45 VAL CB C 13 32.790 . . 1 . . . . . 631 V CB . 50105 1 205 . 1 . 1 45 45 VAL N N 15 119.108 . . 1 . . . . . 631 V N . 50105 1 206 . 1 . 1 46 46 GLN H H 1 8.353 . . 1 . . . . . 632 Q HN . 50105 1 207 . 1 . 1 46 46 GLN C C 13 175.679 . . 1 . . . . . 632 Q CO . 50105 1 208 . 1 . 1 46 46 GLN CA C 13 55.740 . . 1 . . . . . 632 Q CA . 50105 1 209 . 1 . 1 46 46 GLN CB C 13 29.539 . . 1 . . . . . 632 Q CB . 50105 1 210 . 1 . 1 46 46 GLN N N 15 123.881 . . 1 . . . . . 632 Q N . 50105 1 211 . 1 . 1 47 47 LEU H H 1 8.317 . . 1 . . . . . 633 L HN . 50105 1 212 . 1 . 1 47 47 LEU C C 13 177.215 . . 1 . . . . . 633 L CO . 50105 1 213 . 1 . 1 47 47 LEU CA C 13 55.182 . . 1 . . . . . 633 L CA . 50105 1 214 . 1 . 1 47 47 LEU CB C 13 42.419 . . 1 . . . . . 633 L CB . 50105 1 215 . 1 . 1 47 47 LEU N N 15 124.182 . . 1 . . . . . 633 L N . 50105 1 216 . 1 . 1 48 48 ARG H H 1 8.286 . . 1 . . . . . 634 R HN . 50105 1 217 . 1 . 1 48 48 ARG C C 13 176.535 . . 1 . . . . . 634 R CO . 50105 1 218 . 1 . 1 48 48 ARG CA C 13 56.175 . . 1 . . . . . 634 R CA . 50105 1 219 . 1 . 1 48 48 ARG CB C 13 30.835 . . 1 . . . . . 634 R CB . 50105 1 220 . 1 . 1 48 48 ARG N N 15 122.055 . . 1 . . . . . 634 R N . 50105 1 221 . 1 . 1 49 49 GLU H H 1 8.582 . . 1 . . . . . 635 E HN . 50105 1 222 . 1 . 1 49 49 GLU C C 13 176.179 . . 1 . . . . . 635 E CO . 50105 1 223 . 1 . 1 49 49 GLU CA C 13 57.088 . . 1 . . . . . 635 E CA . 50105 1 224 . 1 . 1 49 49 GLU CB C 13 30.259 . . 1 . . . . . 635 E CB . 50105 1 225 . 1 . 1 49 49 GLU N N 15 121.986 . . 1 . . . . . 635 E N . 50105 1 226 . 1 . 1 50 50 ASP H H 1 8.421 . . 1 . . . . . 636 D HN . 50105 1 227 . 1 . 1 50 50 ASP C C 13 175.829 . . 1 . . . . . 636 D CO . 50105 1 228 . 1 . 1 50 50 ASP CA C 13 54.366 . . 1 . . . . . 636 D CA . 50105 1 229 . 1 . 1 50 50 ASP CB C 13 40.787 . . 1 . . . . . 636 D CB . 50105 1 230 . 1 . 1 50 50 ASP N N 15 119.889 . . 1 . . . . . 636 D N . 50105 1 231 . 1 . 1 51 51 LEU H H 1 7.920 . . 1 . . . . . 637 L HN . 50105 1 232 . 1 . 1 51 51 LEU C C 13 176.758 . . 1 . . . . . 637 L CO . 50105 1 233 . 1 . 1 51 51 LEU CA C 13 55.139 . . 1 . . . . . 637 L CA . 50105 1 234 . 1 . 1 51 51 LEU CB C 13 42.563 . . 1 . . . . . 637 L CB . 50105 1 235 . 1 . 1 51 51 LEU N N 15 121.511 . . 1 . . . . . 637 L N . 50105 1 236 . 1 . 1 52 52 ILE H H 1 8.040 . . 1 . . . . . 638 I HN . 50105 1 237 . 1 . 1 52 52 ILE C C 13 175.837 . . 1 . . . . . 638 I CO . 50105 1 238 . 1 . 1 52 52 ILE CA C 13 60.878 . . 1 . . . . . 638 I CA . 50105 1 239 . 1 . 1 52 52 ILE CB C 13 38.355 . . 1 . . . . . 638 I CB . 50105 1 240 . 1 . 1 52 52 ILE N N 15 122.392 . . 1 . . . . . 638 I N . 50105 1 241 . 1 . 1 53 53 LEU H H 1 8.286 . . 1 . . . . . 639 L HN . 50105 1 242 . 1 . 1 53 53 LEU C C 13 175.165 . . 1 . . . . . 639 L CO . 50105 1 243 . 1 . 1 53 53 LEU CA C 13 52.959 . . 1 . . . . . 639 L CA . 50105 1 244 . 1 . 1 53 53 LEU CB C 13 41.735 . . 1 . . . . . 639 L CB . 50105 1 245 . 1 . 1 53 53 LEU N N 15 128.097 . . 1 . . . . . 639 L N . 50105 1 246 . 1 . 1 54 54 PRO C C 13 176.937 . . 1 . . . . . 640 P CO . 50105 1 247 . 1 . 1 54 54 PRO CA C 13 63.353 . . 1 . . . . . 640 P CA . 50105 1 248 . 1 . 1 54 54 PRO CB C 13 32.093 . . 1 . . . . . 640 P CB . 50105 1 249 . 1 . 1 55 55 GLU H H 1 8.441 . . 1 . . . . . 641 E HN . 50105 1 250 . 1 . 1 55 55 GLU C C 13 176.340 . . 1 . . . . . 641 E CO . 50105 1 251 . 1 . 1 55 55 GLU CA C 13 56.579 . . 1 . . . . . 641 E CA . 50105 1 252 . 1 . 1 55 55 GLU CB C 13 30.057 . . 1 . . . . . 641 E CB . 50105 1 253 . 1 . 1 55 55 GLU N N 15 120.300 . . 1 . . . . . 641 E N . 50105 1 254 . 1 . 1 56 56 LEU H H 1 8.158 . . 1 . . . . . 642 L HN . 50105 1 255 . 1 . 1 56 56 LEU C C 13 176.756 . . 1 . . . . . 642 L CO . 50105 1 256 . 1 . 1 56 56 LEU CA C 13 55.095 . . 1 . . . . . 642 L CA . 50105 1 257 . 1 . 1 56 56 LEU CB C 13 42.426 . . 1 . . . . . 642 L CB . 50105 1 258 . 1 . 1 56 56 LEU N N 15 122.999 . . 1 . . . . . 642 L N . 50105 1 259 . 1 . 1 57 57 ASN H H 1 8.331 . . 1 . . . . . 643 N HN . 50105 1 260 . 1 . 1 57 57 ASN C C 13 174.984 . . 1 . . . . . 643 N CO . 50105 1 261 . 1 . 1 57 57 ASN CA C 13 53.070 . . 1 . . . . . 643 N CA . 50105 1 262 . 1 . 1 57 57 ASN CB C 13 39.037 . . 1 . . . . . 643 N CB . 50105 1 263 . 1 . 1 57 57 ASN N N 15 119.358 . . 1 . . . . . 643 N N . 50105 1 264 . 1 . 1 58 58 PHE H H 1 8.235 . . 1 . . . . . 644 F HN . 50105 1 265 . 1 . 1 58 58 PHE C C 13 175.814 . . 1 . . . . . 644 F CO . 50105 1 266 . 1 . 1 58 58 PHE CA C 13 58.338 . . 1 . . . . . 644 F CA . 50105 1 267 . 1 . 1 58 58 PHE CB C 13 39.517 . . 1 . . . . . 644 F CB . 50105 1 268 . 1 . 1 58 58 PHE N N 15 121.245 . . 1 . . . . . 644 F N . 50105 1 269 . 1 . 1 59 59 GLU H H 1 8.329 . . 1 . . . . . 645 E HN . 50105 1 270 . 1 . 1 59 59 GLU C C 13 176.563 . . 1 . . . . . 645 E CO . 50105 1 271 . 1 . 1 59 59 GLU CA C 13 56.877 . . 1 . . . . . 645 E CA . 50105 1 272 . 1 . 1 59 59 GLU CB C 13 30.227 . . 1 . . . . . 645 E CB . 50105 1 273 . 1 . 1 59 59 GLU N N 15 121.813 . . 1 . . . . . 645 E N . 50105 1 274 . 1 . 1 60 60 GLU H H 1 8.359 . . 1 . . . . . 646 E HN . 50105 1 275 . 1 . 1 60 60 GLU C C 13 177.029 . . 1 . . . . . 646 E CO . 50105 1 276 . 1 . 1 60 60 GLU CA C 13 56.931 . . 1 . . . . . 646 E CA . 50105 1 277 . 1 . 1 60 60 GLU CB C 13 30.229 . . 1 . . . . . 646 E CB . 50105 1 278 . 1 . 1 60 60 GLU N N 15 121.652 . . 1 . . . . . 646 E N . 50105 1 279 . 1 . 1 61 61 THR H H 1 8.187 . . 1 . . . . . 647 T HN . 50105 1 280 . 1 . 1 61 61 THR C C 13 174.790 . . 1 . . . . . 647 T CO . 50105 1 281 . 1 . 1 61 61 THR CA C 13 62.529 . . 1 . . . . . 647 T CA . 50105 1 282 . 1 . 1 61 61 THR CB C 13 69.760 . . 1 . . . . . 647 T CB . 50105 1 283 . 1 . 1 61 61 THR N N 15 114.810 . . 1 . . . . . 647 T N . 50105 1 284 . 1 . 1 62 62 ASN H H 1 8.448 . . 1 . . . . . 648 N HN . 50105 1 285 . 1 . 1 62 62 ASN C C 13 175.502 . . 1 . . . . . 648 N CO . 50105 1 286 . 1 . 1 62 62 ASN CA C 13 53.821 . . 1 . . . . . 648 N CA . 50105 1 287 . 1 . 1 62 62 ASN CB C 13 38.703 . . 1 . . . . . 648 N CB . 50105 1 288 . 1 . 1 62 62 ASN N N 15 120.810 . . 1 . . . . . 648 N N . 50105 1 289 . 1 . 1 63 63 ALA H H 1 8.250 . . 1 . . . . . 649 A HN . 50105 1 290 . 1 . 1 63 63 ALA C C 13 178.244 . . 1 . . . . . 649 A CO . 50105 1 291 . 1 . 1 63 63 ALA CA C 13 53.412 . . 1 . . . . . 649 A CA . 50105 1 292 . 1 . 1 63 63 ALA CB C 13 18.957 . . 1 . . . . . 649 A CB . 50105 1 293 . 1 . 1 63 63 ALA N N 15 124.174 . . 1 . . . . . 649 A N . 50105 1 294 . 1 . 1 64 64 SER H H 1 8.187 . . 1 . . . . . 650 S HN . 50105 1 295 . 1 . 1 64 64 SER C C 13 175.151 . . 1 . . . . . 650 S CO . 50105 1 296 . 1 . 1 64 64 SER CA C 13 59.051 . . 1 . . . . . 650 S CA . 50105 1 297 . 1 . 1 64 64 SER CB C 13 63.596 . . 1 . . . . . 650 S CB . 50105 1 298 . 1 . 1 64 64 SER N N 15 114.184 . . 1 . . . . . 650 S N . 50105 1 stop_ save_