data_25722 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25722 _Entry.Title ; Unveiling the structural determinants of KIAA0323 binding preference for NEDD8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-21 _Entry.Accession_date 2015-07-21 _Entry.Last_release_date 2016-07-25 _Entry.Original_release_date 2016-07-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'C-terminal end of KIAA0323 protein' _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 Elena Santonico . . . . 25722 2 Ridvan Nepravishta . . . . 25722 3 Anna Mattioni . . . . 25722 4 Eleonora Valentini . . . . 25722 5 Walter Mandaliti . . . . 25722 6 Radha Procopio . . . . 25722 7 Marta Iannuccelli . . . . 25722 8 Luisa Castagnoli . . . . 25722 9 Simona Polo . . . . 25722 10 Maurizio Paci . . . . 25722 11 Gianni Cesareni . . . . 25722 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25722 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Three-helix bundles' . 25722 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25722 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 50 25722 '1H chemical shifts' 181 25722 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 . . 2016-07-25 . original BMRB . 25722 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N5M 'BMRB Entry Tracking System' 25722 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25722 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Unveiling the structural determinants of KIAA0323 binding preference for NEDD8. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Elena Santonico . . . . 25722 1 2 Ridvan Nepravishta . . . . 25722 1 3 Anna Mattioni . . . . 25722 1 4 Eleonora Valentini . . . . 25722 1 5 Walter Mandaliti . . . . 25722 1 6 Radha Procopio . . . . 25722 1 7 Marta Iannuccelli . . . . 25722 1 8 Luisa Castagnoli . . . . 25722 1 9 Simona Polo . . . . 25722 1 10 Maurizio Paci . . . . 25722 1 11 Gianni Cesareni . . . . 25722 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25722 _Assembly.ID 1 _Assembly.Name 'KIAA0323 binding preference for NEDD8' _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 KIAA0323 1 $KIAA0323 A . yes native no no . . . 25722 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KIAA0323 _Entity.Sf_category entity _Entity.Sf_framecode KIAA0323 _Entity.Entry_ID 25722 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KIAA0323 _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 ; GGIRKTRETERLRRQLLEVF WGQDHKVDFILQREPYCRDI NQLSEALLSLNF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The sequence is the C-terminal end of KIAA0323' _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6299.246 _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 1 627 GLY . 25722 1 2 628 GLY . 25722 1 3 629 ILE . 25722 1 4 630 ARG . 25722 1 5 631 LYS . 25722 1 6 632 THR . 25722 1 7 633 ARG . 25722 1 8 634 GLU . 25722 1 9 635 THR . 25722 1 10 636 GLU . 25722 1 11 637 ARG . 25722 1 12 638 LEU . 25722 1 13 639 ARG . 25722 1 14 640 ARG . 25722 1 15 641 GLN . 25722 1 16 642 LEU . 25722 1 17 643 LEU . 25722 1 18 644 GLU . 25722 1 19 645 VAL . 25722 1 20 646 PHE . 25722 1 21 647 TRP . 25722 1 22 648 GLY . 25722 1 23 649 GLN . 25722 1 24 650 ASP . 25722 1 25 651 HIS . 25722 1 26 652 LYS . 25722 1 27 653 VAL . 25722 1 28 654 ASP . 25722 1 29 655 PHE . 25722 1 30 656 ILE . 25722 1 31 657 LEU . 25722 1 32 658 GLN . 25722 1 33 659 ARG . 25722 1 34 660 GLU . 25722 1 35 661 PRO . 25722 1 36 662 TYR . 25722 1 37 663 CYS . 25722 1 38 664 ARG . 25722 1 39 665 ASP . 25722 1 40 666 ILE . 25722 1 41 667 ASN . 25722 1 42 668 GLN . 25722 1 43 669 LEU . 25722 1 44 670 SER . 25722 1 45 671 GLU . 25722 1 46 672 ALA . 25722 1 47 673 LEU . 25722 1 48 674 LEU . 25722 1 49 675 SER . 25722 1 50 676 LEU . 25722 1 51 677 ASN . 25722 1 52 678 PHE . 25722 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 . GLY 1 1 25722 1 . GLY 2 2 25722 1 . ILE 3 3 25722 1 . ARG 4 4 25722 1 . LYS 5 5 25722 1 . THR 6 6 25722 1 . ARG 7 7 25722 1 . GLU 8 8 25722 1 . THR 9 9 25722 1 . GLU 10 10 25722 1 . ARG 11 11 25722 1 . LEU 12 12 25722 1 . ARG 13 13 25722 1 . ARG 14 14 25722 1 . GLN 15 15 25722 1 . LEU 16 16 25722 1 . LEU 17 17 25722 1 . GLU 18 18 25722 1 . VAL 19 19 25722 1 . PHE 20 20 25722 1 . TRP 21 21 25722 1 . GLY 22 22 25722 1 . GLN 23 23 25722 1 . ASP 24 24 25722 1 . HIS 25 25 25722 1 . LYS 26 26 25722 1 . VAL 27 27 25722 1 . ASP 28 28 25722 1 . PHE 29 29 25722 1 . ILE 30 30 25722 1 . LEU 31 31 25722 1 . GLN 32 32 25722 1 . ARG 33 33 25722 1 . GLU 34 34 25722 1 . PRO 35 35 25722 1 . TYR 36 36 25722 1 . CYS 37 37 25722 1 . ARG 38 38 25722 1 . ASP 39 39 25722 1 . ILE 40 40 25722 1 . ASN 41 41 25722 1 . GLN 42 42 25722 1 . LEU 43 43 25722 1 . SER 44 44 25722 1 . GLU 45 45 25722 1 . ALA 46 46 25722 1 . LEU 47 47 25722 1 . LEU 48 48 25722 1 . SER 49 49 25722 1 . LEU 50 50 25722 1 . ASN 51 51 25722 1 . PHE 52 52 25722 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 25722 _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 $KIAA0323 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25722 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 25722 _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 $KIAA0323 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGex6p1 . . . 25722 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25722 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 KIAA0323 '[U-100% 15N]' . . 1 $KIAA0323 . . . 0.16 1.2 mM . . . . 25722 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25722 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25722 1 4 'Phosphate Buffer' 'natural abundance' . . . . . . 12 . . mM . . . . 25722 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 25722 _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' 0.012 . M 25722 1 pH 5.8 . pH 25722 1 pressure 1 . atm 25722 1 temperature 298 . K 25722 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25722 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25722 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25722 1 'structure solution' 25722 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 25722 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25722 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 25722 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 25722 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25722 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25722 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25722 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25722 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25722 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 25722 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25722 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25722 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 25722 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25722 1 2 '2D 1H-1H TOCSY' . . . 25722 1 3 '2D 1H-1H NOESY' . . . 25722 1 4 '3D 1H-15N NOESY' . . . 25722 1 5 '3D 1H-15N TOCSY' . . . 25722 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CNS . . 25722 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 GLY H H 1 8.3960 0.0000 . 1 . . . A 627 GLY H1 . 25722 1 2 . 1 1 1 1 GLY N N 15 119.4640 0.0000 . 1 . . . A 627 GLY N . 25722 1 3 . 1 1 2 2 GLY H H 1 8.7270 0.0000 . 1 . . . A 628 GLY H . 25722 1 4 . 1 1 2 2 GLY N N 15 113.0060 0.0000 . 1 . . . A 628 GLY N . 25722 1 5 . 1 1 3 3 ILE H H 1 8.5600 0.0000 . 1 . . . A 629 ILE H . 25722 1 6 . 1 1 3 3 ILE HA H 1 4.2480 0.0000 . 1 . . . A 629 ILE HA . 25722 1 7 . 1 1 3 3 ILE HB H 1 1.5610 0.0000 . 1 . . . A 629 ILE HB . 25722 1 8 . 1 1 3 3 ILE HG12 H 1 0.8520 0.0000 . 2 . . . A 629 ILE HG12 . 25722 1 9 . 1 1 3 3 ILE HG13 H 1 0.8520 0.0000 . 2 . . . A 629 ILE HG13 . 25722 1 10 . 1 1 3 3 ILE HG21 H 1 0.8520 0.0000 . 1 . . . A 629 ILE HG21 . 25722 1 11 . 1 1 3 3 ILE HG22 H 1 0.8520 0.0000 . 1 . . . A 629 ILE HG22 . 25722 1 12 . 1 1 3 3 ILE HG23 H 1 0.8520 0.0000 . 1 . . . A 629 ILE HG23 . 25722 1 13 . 1 1 3 3 ILE N N 15 122.7300 0.0000 . 1 . . . A 629 ILE N . 25722 1 14 . 1 1 4 4 ARG H H 1 8.0290 0.0000 . 1 . . . A 630 ARG H . 25722 1 15 . 1 1 4 4 ARG N N 15 119.8800 0.0000 . 1 . . . A 630 ARG N . 25722 1 16 . 1 1 5 5 LYS H H 1 8.6640 0.0000 . 1 . . . A 631 LYS H . 25722 1 17 . 1 1 5 5 LYS N N 15 119.0400 0.0000 . 1 . . . A 631 LYS N . 25722 1 18 . 1 1 6 6 THR H H 1 8.3760 0.0000 . 1 . . . A 632 THR H . 25722 1 19 . 1 1 6 6 THR N N 15 109.9500 0.0000 . 1 . . . A 632 THR N . 25722 1 20 . 1 1 7 7 ARG H H 1 8.0170 0.0000 . 1 . . . A 633 ARG H . 25722 1 21 . 1 1 7 7 ARG HA H 1 3.6800 0.0000 . 1 . . . A 633 ARG HA . 25722 1 22 . 1 1 7 7 ARG N N 15 120.9500 0.0000 . 1 . . . A 633 ARG N . 25722 1 23 . 1 1 8 8 GLU H H 1 7.2600 0.0000 . 1 . . . A 634 GLU H . 25722 1 24 . 1 1 8 8 GLU HA H 1 4.0800 0.0000 . 1 . . . A 634 GLU HA . 25722 1 25 . 1 1 8 8 GLU HB2 H 1 2.3300 0.0000 . 2 . . . A 634 GLU HB2 . 25722 1 26 . 1 1 8 8 GLU HB3 H 1 2.3300 0.0000 . 2 . . . A 634 GLU HB3 . 25722 1 27 . 1 1 8 8 GLU HG2 H 1 2.3300 0.0000 . 2 . . . A 634 GLU HG2 . 25722 1 28 . 1 1 8 8 GLU HG3 H 1 2.3300 0.0000 . 2 . . . A 634 GLU HG3 . 25722 1 29 . 1 1 8 8 GLU N N 15 118.2010 0.0000 . 1 . . . A 634 GLU N . 25722 1 30 . 1 1 9 9 THR H H 1 8.1370 0.0000 . 1 . . . A 635 THR H . 25722 1 31 . 1 1 9 9 THR N N 15 115.2740 0.0000 . 1 . . . A 635 THR N . 25722 1 32 . 1 1 10 10 GLU H H 1 8.2740 0.0000 . 1 . . . A 636 GLU H . 25722 1 33 . 1 1 10 10 GLU HA H 1 4.1080 0.0000 . 1 . . . A 636 GLU HA . 25722 1 34 . 1 1 10 10 GLU HB2 H 1 2.0700 0.0000 . 2 . . . A 636 GLU HB2 . 25722 1 35 . 1 1 10 10 GLU HB3 H 1 2.0700 0.0000 . 2 . . . A 636 GLU HB3 . 25722 1 36 . 1 1 10 10 GLU N N 15 115.3010 0.0000 . 1 . . . A 636 GLU N . 25722 1 37 . 1 1 11 11 ARG H H 1 7.8100 0.0000 . 1 . . . A 637 ARG H . 25722 1 38 . 1 1 11 11 ARG HA H 1 3.7590 0.0000 . 1 . . . A 637 ARG HA . 25722 1 39 . 1 1 11 11 ARG HG2 H 1 1.5900 0.0000 . 2 . . . A 637 ARG HG2 . 25722 1 40 . 1 1 11 11 ARG HG3 H 1 1.5900 0.0000 . 2 . . . A 637 ARG HG3 . 25722 1 41 . 1 1 11 11 ARG N N 15 120.1740 0.0000 . 1 . . . A 637 ARG N . 25722 1 42 . 1 1 12 12 LEU H H 1 8.1700 0.0000 . 1 . . . A 638 LEU H . 25722 1 43 . 1 1 12 12 LEU HA H 1 3.4500 0.0000 . 1 . . . A 638 LEU HA . 25722 1 44 . 1 1 12 12 LEU HD11 H 1 0.7130 0.0000 . 2 . . . A 638 LEU HD11 . 25722 1 45 . 1 1 12 12 LEU HD12 H 1 0.7130 0.0000 . 2 . . . A 638 LEU HD12 . 25722 1 46 . 1 1 12 12 LEU HD13 H 1 0.7130 0.0000 . 2 . . . A 638 LEU HD13 . 25722 1 47 . 1 1 12 12 LEU HD21 H 1 0.7130 0.0000 . 2 . . . A 638 LEU HD21 . 25722 1 48 . 1 1 12 12 LEU HD22 H 1 0.7130 0.0000 . 2 . . . A 638 LEU HD22 . 25722 1 49 . 1 1 12 12 LEU HD23 H 1 0.7130 0.0000 . 2 . . . A 638 LEU HD23 . 25722 1 50 . 1 1 12 12 LEU N N 15 120.6580 0.0000 . 1 . . . A 638 LEU N . 25722 1 51 . 1 1 13 13 ARG H H 1 7.5100 0.0000 . 1 . . . A 639 ARG H . 25722 1 52 . 1 1 13 13 ARG HA H 1 3.9240 0.0000 . 1 . . . A 639 ARG HA . 25722 1 53 . 1 1 13 13 ARG HD2 H 1 2.2100 0.0000 . 2 . . . A 639 ARG HD2 . 25722 1 54 . 1 1 13 13 ARG HD3 H 1 2.2100 0.0000 . 2 . . . A 639 ARG HD3 . 25722 1 55 . 1 1 13 13 ARG N N 15 116.3250 0.0000 . 1 . . . A 639 ARG N . 25722 1 56 . 1 1 14 14 ARG H H 1 7.9250 0.0000 . 1 . . . A 640 ARG H . 25722 1 57 . 1 1 14 14 ARG HA H 1 4.0150 0.0000 . 1 . . . A 640 ARG HA . 25722 1 58 . 1 1 14 14 ARG HD2 H 1 2.2200 0.0000 . 2 . . . A 640 ARG HD2 . 25722 1 59 . 1 1 14 14 ARG HD3 H 1 2.2200 0.0000 . 2 . . . A 640 ARG HD3 . 25722 1 60 . 1 1 14 14 ARG N N 15 117.9040 0.0000 . 1 . . . A 640 ARG N . 25722 1 61 . 1 1 15 15 GLN H H 1 8.6820 0.0000 . 1 . . . A 641 GLN H . 25722 1 62 . 1 1 15 15 GLN N N 15 118.2030 0.0000 . 1 . . . A 641 GLN N . 25722 1 63 . 1 1 17 17 LEU H H 1 7.1390 0.0000 . 1 . . . A 643 LEU H . 25722 1 64 . 1 1 17 17 LEU N N 15 119.1400 0.0000 . 1 . . . A 643 LEU N . 25722 1 65 . 1 1 18 18 GLU H H 1 8.8490 0.0000 . 1 . . . A 644 GLU H . 25722 1 66 . 1 1 18 18 GLU N N 15 120.1400 0.0000 . 1 . . . A 644 GLU N . 25722 1 67 . 1 1 19 19 VAL H H 1 7.9860 0.0000 . 1 . . . A 645 VAL H . 25722 1 68 . 1 1 19 19 VAL HA H 1 3.9940 0.0000 . 1 . . . A 645 VAL HA . 25722 1 69 . 1 1 19 19 VAL HB H 1 1.7960 0.0000 . 1 . . . A 645 VAL HB . 25722 1 70 . 1 1 19 19 VAL N N 15 119.3300 0.0000 . 1 . . . A 645 VAL N . 25722 1 71 . 1 1 20 20 PHE H H 1 8.0270 0.0000 . 1 . . . A 646 PHE H . 25722 1 72 . 1 1 20 20 PHE HA H 1 4.4010 0.0000 . 1 . . . A 646 PHE HA . 25722 1 73 . 1 1 20 20 PHE HB2 H 1 2.7480 0.0000 . 2 . . . A 646 PHE HB2 . 25722 1 74 . 1 1 20 20 PHE HB3 H 1 3.0300 0.0000 . 2 . . . A 646 PHE HB3 . 25722 1 75 . 1 1 20 20 PHE N N 15 115.4580 0.0000 . 1 . . . A 646 PHE N . 25722 1 76 . 1 1 21 21 TRP H H 1 7.0700 0.0000 . 1 . . . A 647 TRP H . 25722 1 77 . 1 1 21 21 TRP HA H 1 4.5800 0.0000 . 1 . . . A 647 TRP HA . 25722 1 78 . 1 1 21 21 TRP HB2 H 1 3.1640 0.0000 . 2 . . . A 647 TRP HB2 . 25722 1 79 . 1 1 21 21 TRP HB3 H 1 3.1640 0.0000 . 2 . . . A 647 TRP HB3 . 25722 1 80 . 1 1 21 21 TRP N N 15 120.2280 0.0000 . 1 . . . A 647 TRP N . 25722 1 81 . 1 1 22 22 GLY H H 1 8.2450 0.0000 . 1 . . . A 648 GLY H . 25722 1 82 . 1 1 22 22 GLY HA2 H 1 4.0400 0.0000 . 2 . . . A 648 GLY HA2 . 25722 1 83 . 1 1 22 22 GLY HA3 H 1 4.0400 0.0000 . 2 . . . A 648 GLY HA3 . 25722 1 84 . 1 1 22 22 GLY N N 15 108.0000 0.0000 . 1 . . . A 648 GLY N . 25722 1 85 . 1 1 23 23 GLN H H 1 7.6820 0.0000 . 1 . . . A 649 GLN H . 25722 1 86 . 1 1 23 23 GLN N N 15 119.5160 0.0000 . 1 . . . A 649 GLN N . 25722 1 87 . 1 1 24 24 ASP H H 1 7.8800 0.0000 . 1 . . . A 650 ASP H . 25722 1 88 . 1 1 24 24 ASP N N 15 114.5990 0.0000 . 1 . . . A 650 ASP N . 25722 1 89 . 1 1 25 25 HIS H H 1 8.9680 0.0000 . 1 . . . A 651 HIS H . 25722 1 90 . 1 1 25 25 HIS N N 15 126.8200 0.0000 . 1 . . . A 651 HIS N . 25722 1 91 . 1 1 26 26 LYS HA H 1 4.0250 0.0000 . 1 . . . A 652 LYS HA . 25722 1 92 . 1 1 26 26 LYS N N 15 119.7470 0.0000 . 1 . . . A 652 LYS N . 25722 1 93 . 1 1 27 27 VAL H H 1 8.2900 0.0000 . 1 . . . A 653 VAL H . 25722 1 94 . 1 1 27 27 VAL HA H 1 3.8100 0.0000 . 1 . . . A 653 VAL HA . 25722 1 95 . 1 1 27 27 VAL HG11 H 1 0.9900 0.0000 . 2 . . . A 653 VAL HG11 . 25722 1 96 . 1 1 27 27 VAL HG12 H 1 0.9900 0.0000 . 2 . . . A 653 VAL HG12 . 25722 1 97 . 1 1 27 27 VAL HG13 H 1 0.9900 0.0000 . 2 . . . A 653 VAL HG13 . 25722 1 98 . 1 1 27 27 VAL HG21 H 1 0.9900 0.0000 . 2 . . . A 653 VAL HG21 . 25722 1 99 . 1 1 27 27 VAL HG22 H 1 0.9900 0.0000 . 2 . . . A 653 VAL HG22 . 25722 1 100 . 1 1 27 27 VAL HG23 H 1 0.9900 0.0000 . 2 . . . A 653 VAL HG23 . 25722 1 101 . 1 1 27 27 VAL N N 15 120.5910 0.0000 . 1 . . . A 653 VAL N . 25722 1 102 . 1 1 28 28 ASP H H 1 7.8860 0.0000 . 1 . . . A 654 ASP H . 25722 1 103 . 1 1 28 28 ASP HA H 1 3.9940 0.0000 . 1 . . . A 654 ASP HA . 25722 1 104 . 1 1 28 28 ASP HB2 H 1 2.2900 0.0000 . 2 . . . A 654 ASP HB2 . 25722 1 105 . 1 1 28 28 ASP HB3 H 1 2.2900 0.0000 . 2 . . . A 654 ASP HB3 . 25722 1 106 . 1 1 28 28 ASP N N 15 119.9620 0.0000 . 1 . . . A 654 ASP N . 25722 1 107 . 1 1 29 29 PHE H H 1 8.3570 0.0000 . 1 . . . A 655 PHE H . 25722 1 108 . 1 1 29 29 PHE HA H 1 4.4600 0.0000 . 1 . . . A 655 PHE HA . 25722 1 109 . 1 1 29 29 PHE HB2 H 1 2.9800 0.0000 . 2 . . . A 655 PHE HB2 . 25722 1 110 . 1 1 29 29 PHE HB3 H 1 2.9800 0.0000 . 2 . . . A 655 PHE HB3 . 25722 1 111 . 1 1 29 29 PHE N N 15 123.2050 0.0000 . 1 . . . A 655 PHE N . 25722 1 112 . 1 1 30 30 ILE H H 1 7.1500 0.0000 . 1 . . . A 656 ILE H . 25722 1 113 . 1 1 30 30 ILE HA H 1 4.1300 0.0000 . 1 . . . A 656 ILE HA . 25722 1 114 . 1 1 30 30 ILE HB H 1 1.6000 0.0000 . 1 . . . A 656 ILE HB . 25722 1 115 . 1 1 30 30 ILE HG12 H 1 1.1800 0.0000 . 2 . . . A 656 ILE HG12 . 25722 1 116 . 1 1 30 30 ILE HG13 H 1 1.1800 0.0000 . 2 . . . A 656 ILE HG13 . 25722 1 117 . 1 1 30 30 ILE HG21 H 1 0.8400 0.0000 . 1 . . . A 656 ILE HG21 . 25722 1 118 . 1 1 30 30 ILE HG22 H 1 0.8400 0.0000 . 1 . . . A 656 ILE HG22 . 25722 1 119 . 1 1 30 30 ILE HG23 H 1 0.8400 0.0000 . 1 . . . A 656 ILE HG23 . 25722 1 120 . 1 1 30 30 ILE HD11 H 1 0.8400 0.0000 . 1 . . . A 656 ILE HD11 . 25722 1 121 . 1 1 30 30 ILE HD12 H 1 0.8400 0.0000 . 1 . . . A 656 ILE HD12 . 25722 1 122 . 1 1 30 30 ILE HD13 H 1 0.8400 0.0000 . 1 . . . A 656 ILE HD13 . 25722 1 123 . 1 1 30 30 ILE N N 15 122.3290 0.0000 . 1 . . . A 656 ILE N . 25722 1 124 . 1 1 31 31 LEU H H 1 9.0100 0.0000 . 1 . . . A 657 LEU H . 25722 1 125 . 1 1 31 31 LEU HA H 1 4.4020 0.0000 . 1 . . . A 657 LEU HA . 25722 1 126 . 1 1 31 31 LEU N N 15 123.1050 0.0000 . 1 . . . A 657 LEU N . 25722 1 127 . 1 1 32 32 GLN H H 1 6.9640 0.0000 . 1 . . . A 658 GLN H . 25722 1 128 . 1 1 32 32 GLN N N 15 114.5500 0.0000 . 1 . . . A 658 GLN N . 25722 1 129 . 1 1 33 33 ARG H H 1 7.4790 0.0000 . 1 . . . A 659 ARG H . 25722 1 130 . 1 1 33 33 ARG N N 15 116.0340 0.0000 . 1 . . . A 659 ARG N . 25722 1 131 . 1 1 34 34 GLU H H 1 8.8350 0.0000 . 1 . . . A 660 GLU H . 25722 1 132 . 1 1 34 34 GLU N N 15 117.6300 0.0000 . 1 . . . A 660 GLU N . 25722 1 133 . 1 1 36 36 TYR H H 1 8.2210 0.0000 . 1 . . . A 662 TYR H . 25722 1 134 . 1 1 36 36 TYR N N 15 119.8000 0.0000 . 1 . . . A 662 TYR N . 25722 1 135 . 1 1 37 37 CYS H H 1 8.2330 0.0000 . 1 . . . A 663 CYS H . 25722 1 136 . 1 1 37 37 CYS HA H 1 4.3300 0.0000 . 1 . . . A 663 CYS HA . 25722 1 137 . 1 1 37 37 CYS HB2 H 1 2.6100 0.0000 . 2 . . . A 663 CYS HB2 . 25722 1 138 . 1 1 37 37 CYS HB3 H 1 2.6100 0.0000 . 2 . . . A 663 CYS HB3 . 25722 1 139 . 1 1 37 37 CYS N N 15 118.3190 0.0000 . 1 . . . A 663 CYS N . 25722 1 140 . 1 1 38 38 ARG H H 1 7.2680 0.0000 . 1 . . . A 664 ARG H . 25722 1 141 . 1 1 38 38 ARG HA H 1 4.0860 0.0000 . 1 . . . A 664 ARG HA . 25722 1 142 . 1 1 38 38 ARG HD2 H 1 2.2090 0.0000 . 2 . . . A 664 ARG HD2 . 25722 1 143 . 1 1 38 38 ARG HD3 H 1 2.2090 0.0000 . 2 . . . A 664 ARG HD3 . 25722 1 144 . 1 1 38 38 ARG N N 15 114.3910 0.0000 . 1 . . . A 664 ARG N . 25722 1 145 . 1 1 39 39 ASP H H 1 8.6200 0.0000 . 1 . . . A 665 ASP H . 25722 1 146 . 1 1 39 39 ASP HA H 1 4.5900 0.0000 . 1 . . . A 665 ASP HA . 25722 1 147 . 1 1 39 39 ASP HB2 H 1 2.6200 0.0000 . 2 . . . A 665 ASP HB2 . 25722 1 148 . 1 1 39 39 ASP HB3 H 1 2.6200 0.0000 . 2 . . . A 665 ASP HB3 . 25722 1 149 . 1 1 39 39 ASP N N 15 122.8970 0.0000 . 1 . . . A 665 ASP N . 25722 1 150 . 1 1 40 40 ILE H H 1 6.9760 0.0000 . 1 . . . A 666 ILE H . 25722 1 151 . 1 1 40 40 ILE HA H 1 3.8100 0.0000 . 1 . . . A 666 ILE HA . 25722 1 152 . 1 1 40 40 ILE HG21 H 1 0.8200 0.0000 . 1 . . . A 666 ILE HG21 . 25722 1 153 . 1 1 40 40 ILE HG22 H 1 0.8200 0.0000 . 1 . . . A 666 ILE HG22 . 25722 1 154 . 1 1 40 40 ILE HG23 H 1 0.8200 0.0000 . 1 . . . A 666 ILE HG23 . 25722 1 155 . 1 1 40 40 ILE HD11 H 1 0.1500 0.0000 . 1 . . . A 666 ILE HD11 . 25722 1 156 . 1 1 40 40 ILE HD12 H 1 0.1500 0.0000 . 1 . . . A 666 ILE HD12 . 25722 1 157 . 1 1 40 40 ILE HD13 H 1 0.1500 0.0000 . 1 . . . A 666 ILE HD13 . 25722 1 158 . 1 1 40 40 ILE N N 15 116.6200 0.0000 . 1 . . . A 666 ILE N . 25722 1 159 . 1 1 41 41 ASN H H 1 7.3970 0.0000 . 1 . . . A 667 ASN H . 25722 1 160 . 1 1 41 41 ASN HA H 1 4.3200 0.0000 . 1 . . . A 667 ASN HA . 25722 1 161 . 1 1 41 41 ASN HB2 H 1 2.9180 0.0000 . 2 . . . A 667 ASN HB2 . 25722 1 162 . 1 1 41 41 ASN HB3 H 1 2.9180 0.0000 . 2 . . . A 667 ASN HB3 . 25722 1 163 . 1 1 41 41 ASN N N 15 124.7620 0.0000 . 1 . . . A 667 ASN N . 25722 1 164 . 1 1 42 42 GLN H H 1 7.2670 0.0000 . 1 . . . A 668 GLN H . 25722 1 165 . 1 1 42 42 GLN HA H 1 4.9330 0.0000 . 1 . . . A 668 GLN HA . 25722 1 166 . 1 1 42 42 GLN HB2 H 1 1.9710 0.0000 . 2 . . . A 668 GLN HB2 . 25722 1 167 . 1 1 42 42 GLN HB3 H 1 1.9710 0.0000 . 2 . . . A 668 GLN HB3 . 25722 1 168 . 1 1 42 42 GLN N N 15 114.3910 0.0000 . 1 . . . A 668 GLN N . 25722 1 169 . 1 1 43 43 LEU H H 1 8.3090 0.0000 . 1 . . . A 669 LEU H . 25722 1 170 . 1 1 43 43 LEU HA H 1 3.3600 0.0000 . 1 . . . A 669 LEU HA . 25722 1 171 . 1 1 43 43 LEU HB2 H 1 1.0000 0.0000 . 2 . . . A 669 LEU HB2 . 25722 1 172 . 1 1 43 43 LEU HB3 H 1 2.7100 0.0000 . 2 . . . A 669 LEU HB3 . 25722 1 173 . 1 1 43 43 LEU HG H 1 1.0000 0.0000 . 1 . . . A 669 LEU HG . 25722 1 174 . 1 1 43 43 LEU HD11 H 1 0.5100 0.0000 . 2 . . . A 669 LEU HD11 . 25722 1 175 . 1 1 43 43 LEU HD12 H 1 0.5100 0.0000 . 2 . . . A 669 LEU HD12 . 25722 1 176 . 1 1 43 43 LEU HD13 H 1 0.5100 0.0000 . 2 . . . A 669 LEU HD13 . 25722 1 177 . 1 1 43 43 LEU HD21 H 1 0.5100 0.0000 . 2 . . . A 669 LEU HD21 . 25722 1 178 . 1 1 43 43 LEU HD22 H 1 0.5100 0.0000 . 2 . . . A 669 LEU HD22 . 25722 1 179 . 1 1 43 43 LEU HD23 H 1 0.5100 0.0000 . 2 . . . A 669 LEU HD23 . 25722 1 180 . 1 1 43 43 LEU N N 15 121.3870 0.0000 . 1 . . . A 669 LEU N . 25722 1 181 . 1 1 44 44 SER H H 1 7.4480 0.0000 . 1 . . . A 670 SER H . 25722 1 182 . 1 1 44 44 SER HA H 1 4.3040 0.0000 . 1 . . . A 670 SER HA . 25722 1 183 . 1 1 44 44 SER HB2 H 1 3.9350 0.0000 . 2 . . . A 670 SER HB2 . 25722 1 184 . 1 1 44 44 SER HB3 H 1 3.9350 0.0000 . 2 . . . A 670 SER HB3 . 25722 1 185 . 1 1 44 44 SER N N 15 112.3050 0.0000 . 1 . . . A 670 SER N . 25722 1 186 . 1 1 45 45 GLU H H 1 7.8310 0.0000 . 1 . . . A 671 GLU H . 25722 1 187 . 1 1 45 45 GLU HA H 1 4.0110 0.0000 . 1 . . . A 671 GLU HA . 25722 1 188 . 1 1 45 45 GLU HB2 H 1 2.0030 0.0000 . 2 . . . A 671 GLU HB2 . 25722 1 189 . 1 1 45 45 GLU HB3 H 1 2.0030 0.0000 . 2 . . . A 671 GLU HB3 . 25722 1 190 . 1 1 45 45 GLU HG2 H 1 2.3790 0.0000 . 2 . . . A 671 GLU HG2 . 25722 1 191 . 1 1 45 45 GLU HG3 H 1 2.3790 0.0000 . 2 . . . A 671 GLU HG3 . 25722 1 192 . 1 1 45 45 GLU N N 15 120.7490 0.0000 . 1 . . . A 671 GLU N . 25722 1 193 . 1 1 46 46 ALA H H 1 7.7280 0.0000 . 1 . . . A 672 ALA H . 25722 1 194 . 1 1 46 46 ALA HA H 1 4.0840 0.0000 . 1 . . . A 672 ALA HA . 25722 1 195 . 1 1 46 46 ALA HB1 H 1 1.4300 0.0000 . 1 . . . A 672 ALA HB1 . 25722 1 196 . 1 1 46 46 ALA HB2 H 1 1.4300 0.0000 . 1 . . . A 672 ALA HB2 . 25722 1 197 . 1 1 46 46 ALA HB3 H 1 1.4300 0.0000 . 1 . . . A 672 ALA HB3 . 25722 1 198 . 1 1 46 46 ALA N N 15 119.6880 0.0000 . 1 . . . A 672 ALA N . 25722 1 199 . 1 1 47 47 LEU H H 1 8.1660 0.0000 . 1 . . . A 673 LEU H . 25722 1 200 . 1 1 47 47 LEU HA H 1 3.3700 0.0000 . 1 . . . A 673 LEU HA . 25722 1 201 . 1 1 47 47 LEU HB2 H 1 1.8700 0.0000 . 2 . . . A 673 LEU HB2 . 25722 1 202 . 1 1 47 47 LEU HB3 H 1 1.8700 0.0000 . 2 . . . A 673 LEU HB3 . 25722 1 203 . 1 1 47 47 LEU HD11 H 1 0.9230 0.0000 . 2 . . . A 673 LEU HD11 . 25722 1 204 . 1 1 47 47 LEU HD12 H 1 0.9230 0.0000 . 2 . . . A 673 LEU HD12 . 25722 1 205 . 1 1 47 47 LEU HD13 H 1 0.9230 0.0000 . 2 . . . A 673 LEU HD13 . 25722 1 206 . 1 1 47 47 LEU HD21 H 1 0.9230 0.0000 . 2 . . . A 673 LEU HD21 . 25722 1 207 . 1 1 47 47 LEU HD22 H 1 0.9230 0.0000 . 2 . . . A 673 LEU HD22 . 25722 1 208 . 1 1 47 47 LEU HD23 H 1 0.9230 0.0000 . 2 . . . A 673 LEU HD23 . 25722 1 209 . 1 1 47 47 LEU N N 15 119.2580 0.0000 . 1 . . . A 673 LEU N . 25722 1 210 . 1 1 48 48 LEU H H 1 7.7800 0.0000 . 1 . . . A 674 LEU H . 25722 1 211 . 1 1 48 48 LEU HA H 1 3.8260 0.0000 . 1 . . . A 674 LEU HA . 25722 1 212 . 1 1 48 48 LEU N N 15 121.4990 0.0000 . 1 . . . A 674 LEU N . 25722 1 213 . 1 1 49 49 SER H H 1 8.2770 0.0000 . 1 . . . A 675 SER H . 25722 1 214 . 1 1 49 49 SER HA H 1 4.6940 0.0000 . 1 . . . A 675 SER HA . 25722 1 215 . 1 1 49 49 SER HB2 H 1 3.8920 0.0000 . 2 . . . A 675 SER HB2 . 25722 1 216 . 1 1 49 49 SER HB3 H 1 3.8920 0.0000 . 2 . . . A 675 SER HB3 . 25722 1 217 . 1 1 49 49 SER N N 15 109.7420 0.0000 . 1 . . . A 675 SER N . 25722 1 218 . 1 1 50 50 LEU H H 1 7.7800 0.0000 . 1 . . . A 676 LEU H . 25722 1 219 . 1 1 50 50 LEU HA H 1 4.0450 0.0000 . 1 . . . A 676 LEU HA . 25722 1 220 . 1 1 50 50 LEU HB2 H 1 1.4600 0.0000 . 2 . . . A 676 LEU HB2 . 25722 1 221 . 1 1 50 50 LEU HB3 H 1 1.4600 0.0000 . 2 . . . A 676 LEU HB3 . 25722 1 222 . 1 1 50 50 LEU HG H 1 1.4600 0.0000 . 1 . . . A 676 LEU HG . 25722 1 223 . 1 1 50 50 LEU N N 15 121.8110 0.0000 . 1 . . . A 676 LEU N . 25722 1 224 . 1 1 51 51 ASN H H 1 7.7100 0.0000 . 1 . . . A 677 ASN H . 25722 1 225 . 1 1 51 51 ASN HA H 1 4.8050 0.0000 . 1 . . . A 677 ASN HA . 25722 1 226 . 1 1 51 51 ASN HB2 H 1 2.4820 0.0000 . 2 . . . A 677 ASN HB2 . 25722 1 227 . 1 1 51 51 ASN HB3 H 1 2.7910 0.0000 . 2 . . . A 677 ASN HB3 . 25722 1 228 . 1 1 51 51 ASN N N 15 122.5260 0.0000 . 1 . . . A 677 ASN N . 25722 1 229 . 1 1 52 52 PHE H H 1 9.3000 0.0000 . 1 . . . A 678 PHE H . 25722 1 230 . 1 1 52 52 PHE HA H 1 4.4700 0.0000 . 1 . . . A 678 PHE HA . 25722 1 231 . 1 1 52 52 PHE N N 15 128.5500 0.0000 . 1 . . . A 678 PHE N . 25722 1 stop_ save_