data_15522 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15522 _Entry.Title ; Solution structure of pUL89(580-600) from Human Cytomegalovirus at pH 6.8. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-10-12 _Entry.Accession_date 2007-10-12 _Entry.Last_release_date 2007-10-17 _Entry.Original_release_date 2007-10-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Anthony Couvreux . . . 15522 2 Gael Champier . . . 15522 3 Rodrigue Marquant . . . 15522 4 Sebastien Hantz . . . 15522 5 Sophie Alain . . . 15522 6 Nelly Morellet . . . 15522 7 Serge Bouaziz . . . 15522 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15522 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '21 amino acids' . 15522 amphipatic . 15522 helix . 15522 peptide . 15522 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 15522 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 300 15522 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 . . 2007-10-17 2007-10-12 original author . 15522 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 15522 _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 'Solution structure of the small terminase subunit interaction domain of pUL89 within the Human Cytomegalovirus terminase complex.' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anthony Couvreux . . . 15522 1 2 Gael Champier . . . 15522 1 3 Rodrigue Marquant . . . 15522 1 4 Sebastien Hantz . . . 15522 1 5 Sophie Alain . . . 15522 1 6 Nelly Morellet . . . 15522 1 7 Serge Bouaziz . . . 15522 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15522 _Assembly.ID 1 _Assembly.Name pUL89(580-600) _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 entity 1 $pUL89(580-600) A . yes native no no . . . 15522 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pUL89(580-600) _Entity.Sf_category entity _Entity.Sf_framecode pUL89(580-600) _Entity.Entry_ID 15522 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pUL89(580-600) _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 ; GRDKALAVEQFISRFNSGYI K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1,G...21,K _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'small subunit of terminase complex of human cytomegalovirus' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2403.760 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16452 . pUL89-Cter . . . . . 100.00 68 100.00 100.00 3.61e-05 . . . . 15522 1 2 no PDB 2KN8 . "Nmr Structure Of The C-Terminal Domain Of Pul89" . . . . . 100.00 68 100.00 100.00 3.61e-05 . . . . 15522 1 3 no PDB 3N4P . "Human Cytomegalovirus Terminase Nuclease Domain" . . . . . 100.00 279 100.00 100.00 2.17e-04 . . . . 15522 1 4 no PDB 3N4Q . "Human Cytomegalovirus Terminase Nuclease Domain, Mn Soaked" . . . . . 100.00 279 100.00 100.00 2.17e-04 . . . . 15522 1 5 no EMBL CAA35363 . "HCMVUL89 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 4.85e-04 . . . . 15522 1 6 no GB AAC40814 . "UL89 protein [human herpesvirus 5]" . . . . . 100.00 378 100.00 100.00 2.84e-04 . . . . 15522 1 7 no GB AAR31641 . "DNA packaging terminase subunit 1 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 4.85e-04 . . . . 15522 1 8 no GB AAS48974 . "UL89 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 4.85e-04 . . . . 15522 1 9 no GB ABF47048 . "DNA cleavage and packaging protein large subunit [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 4.85e-04 . . . . 15522 1 10 no GB ABF47049 . "DNA cleavage and packaging protein large subunit [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 4.85e-04 . . . . 15522 1 11 no REF YP_081537 . "DNA packaging terminase subunit 1 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 4.85e-04 . . . . 15522 1 12 no SP F5HCU8 . "RecName: Full=Tripartite terminase subunit UL15 homolog; AltName: Full=DNA-packaging protein UL89; AltName: Full=Terminase larg" . . . . . 100.00 674 100.00 100.00 4.85e-04 . . . . 15522 1 13 no SP P16732 . "RecName: Full=Tripartite terminase subunit UL15 homolog; AltName: Full=DNA-packaging protein UL89; AltName: Full=Terminase larg" . . . . . 100.00 674 100.00 100.00 4.85e-04 . . . . 15522 1 14 no TPG DAA00186 . "TPA: DNA packaging terminase subunit 1 [Human herpesvirus 5]" . . . . . 100.00 674 100.00 100.00 4.85e-04 . . . . 15522 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 15522 1 2 . ARG . 15522 1 3 . ASP . 15522 1 4 . LYS . 15522 1 5 . ALA . 15522 1 6 . LEU . 15522 1 7 . ALA . 15522 1 8 . VAL . 15522 1 9 . GLU . 15522 1 10 . GLN . 15522 1 11 . PHE . 15522 1 12 . ILE . 15522 1 13 . SER . 15522 1 14 . ARG . 15522 1 15 . PHE . 15522 1 16 . ASN . 15522 1 17 . SER . 15522 1 18 . GLY . 15522 1 19 . TYR . 15522 1 20 . ILE . 15522 1 21 . LYS . 15522 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 15522 1 . ARG 2 2 15522 1 . ASP 3 3 15522 1 . LYS 4 4 15522 1 . ALA 5 5 15522 1 . LEU 6 6 15522 1 . ALA 7 7 15522 1 . VAL 8 8 15522 1 . GLU 9 9 15522 1 . GLN 10 10 15522 1 . PHE 11 11 15522 1 . ILE 12 12 15522 1 . SER 13 13 15522 1 . ARG 14 14 15522 1 . PHE 15 15 15522 1 . ASN 16 16 15522 1 . SER 17 17 15522 1 . GLY 18 18 15522 1 . TYR 19 19 15522 1 . ILE 20 20 15522 1 . LYS 21 21 15522 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 15522 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $pUL89(580-600) . 10359 virus . 'Herpesviridae, betaherpesvirinae, human cytomegalovirus' 'Human herpesvirus 5' . . Viruses . Cytomegalovirus 'Human herpesvirus 5' . . . . . . . . . . . . . . . . UL89 . . . . 15522 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 15522 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $pUL89(580-600) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'HoBt/DCC synthesis on ABI A431 synthesizer (Applied Biosystems)' . . 15522 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 15522 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'TFE was used to allow folding of the peptide' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 pUL89(580-600) 'natural abundance' . . 1 $pUL89(580-600) . . 1.4 . . mM . . . . 15522 1 2 TFE '[U-99% 2H]' . . . . . . 30 . . % . . . . 15522 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 15522 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'experiments at 280K allow best chemical shifts spreading' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 0.25 pH 15522 1 pressure 1 . atm 15522 1 temperature 280 . K 15522 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15522 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'experiments at 280K allow best chemical shifts spreading' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 2.8 0.25 pH 15522 2 pressure 1 . atm 15522 2 temperature 280 . K 15522 2 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15522 _Software.ID 1 _Software.Name FELIX _Software.Version 98.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' ; FELIX Corporate Headquarters 12008 Dapple Way San Diego, CA 92128, USA ; support@felixnmr.com 15522 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15522 1 'peak picking' 15522 1 processing 15522 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 15522 _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 15522 _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 DRX . 600 . . . 15522 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 15522 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was solved using NOEs and deuterium exchange experiments.' 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-1H TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15522 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15522 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 15522 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15522 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 15522 _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 0.02 _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-1H TOCSY' . . . 15522 1 2 '2D 1H-1H NOESY' . . . 15522 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 2 2 ARG HA H 1 4.27 0.02 . 1 . . . . 2 ARG HA . 15522 1 2 . 1 1 2 2 ARG HB2 H 1 1.51 0.02 . 2 . . . . 2 ARG HB2 . 15522 1 3 . 1 1 2 2 ARG HB3 H 1 1.51 0.02 . 2 . . . . 2 ARG HB3 . 15522 1 4 . 1 1 2 2 ARG HD2 H 1 3.24 0.02 . 2 . . . . 2 ARG HD2 . 15522 1 5 . 1 1 2 2 ARG HD3 H 1 3.24 0.02 . 2 . . . . 2 ARG HD3 . 15522 1 6 . 1 1 2 2 ARG HE H 1 2.99 0.02 . 1 . . . . 2 ARG HE . 15522 1 7 . 1 1 2 2 ARG HG2 H 1 1.89 0.02 . 1 . . . . 2 ARG HG2 . 15522 1 8 . 1 1 2 2 ARG HG3 H 1 1.73 0.02 . 1 . . . . 2 ARG HG3 . 15522 1 9 . 1 1 3 3 ASP H H 1 8.65 0.02 . . . . . . 3 ASP H . 15522 1 10 . 1 1 3 3 ASP HA H 1 4.45 0.02 . 1 . . . . 3 ASP HA . 15522 1 11 . 1 1 3 3 ASP HB2 H 1 2.79 0.02 . 1 . . . . 3 ASP HB2 . 15522 1 12 . 1 1 3 3 ASP HB3 H 1 2.68 0.02 . 1 . . . . 3 ASP HB3 . 15522 1 13 . 1 1 4 4 LYS H H 1 8.15 0.02 . 1 . . . . 4 LYS H . 15522 1 14 . 1 1 4 4 LYS HA H 1 4.19 0.02 . 1 . . . . 4 LYS HA . 15522 1 15 . 1 1 4 4 LYS HB2 H 1 1.92 0.02 . 2 . . . . 4 LYS HB2 . 15522 1 16 . 1 1 4 4 LYS HB3 H 1 1.92 0.02 . 2 . . . . 4 LYS HB3 . 15522 1 17 . 1 1 4 4 LYS HD2 H 1 1.73 0.02 . 2 . . . . 4 LYS HD2 . 15522 1 18 . 1 1 4 4 LYS HD3 H 1 1.73 0.02 . 2 . . . . 4 LYS HD3 . 15522 1 19 . 1 1 4 4 LYS HE2 H 1 2.99 0.02 . 2 . . . . 4 LYS HE2 . 15522 1 20 . 1 1 4 4 LYS HE3 H 1 2.99 0.02 . 2 . . . . 4 LYS HE3 . 15522 1 21 . 1 1 4 4 LYS HG2 H 1 1.53 0.02 . 1 . . . . 4 LYS HG2 . 15522 1 22 . 1 1 4 4 LYS HG3 H 1 1.46 0.02 . 1 . . . . 4 LYS HG3 . 15522 1 23 . 1 1 5 5 ALA H H 1 8.03 0.02 . 1 . . . . 5 ALA H . 15522 1 24 . 1 1 5 5 ALA HA H 1 4.15 0.02 . 1 . . . . 5 ALA HA . 15522 1 25 . 1 1 5 5 ALA HB1 H 1 1.51 0.02 . 1 . . . . 5 ALA HB . 15522 1 26 . 1 1 5 5 ALA HB2 H 1 1.51 0.02 . 1 . . . . 5 ALA HB . 15522 1 27 . 1 1 5 5 ALA HB3 H 1 1.51 0.02 . 1 . . . . 5 ALA HB . 15522 1 28 . 1 1 6 6 LEU H H 1 8.16 0.02 . 1 . . . . 6 LEU H . 15522 1 29 . 1 1 6 6 LEU HA H 1 4.22 0.02 . 1 . . . . 6 LEU HA . 15522 1 30 . 1 1 6 6 LEU HB2 H 1 1.80 0.02 . 1 . . . . 6 LEU HB2 . 15522 1 31 . 1 1 6 6 LEU HB3 H 1 1.74 0.02 . 1 . . . . 6 LEU HB3 . 15522 1 32 . 1 1 6 6 LEU HD11 H 1 0.98 0.02 . 1 . . . . 6 LEU HD1 . 15522 1 33 . 1 1 6 6 LEU HD12 H 1 0.98 0.02 . 1 . . . . 6 LEU HD1 . 15522 1 34 . 1 1 6 6 LEU HD13 H 1 0.98 0.02 . 1 . . . . 6 LEU HD1 . 15522 1 35 . 1 1 6 6 LEU HD21 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 1 36 . 1 1 6 6 LEU HD22 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 1 37 . 1 1 6 6 LEU HD23 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 1 38 . 1 1 6 6 LEU HG H 1 1.68 0.02 . 1 . . . . 6 LEU HG . 15522 1 39 . 1 1 7 7 ALA H H 1 7.90 0.02 . 1 . . . . 7 ALA H . 15522 1 40 . 1 1 7 7 ALA HA H 1 4.23 0.02 . 1 . . . . 7 ALA HA . 15522 1 41 . 1 1 7 7 ALA HB1 H 1 1.59 0.02 . 1 . . . . 7 ALA HB . 15522 1 42 . 1 1 7 7 ALA HB2 H 1 1.59 0.02 . 1 . . . . 7 ALA HB . 15522 1 43 . 1 1 7 7 ALA HB3 H 1 1.59 0.02 . 1 . . . . 7 ALA HB . 15522 1 44 . 1 1 8 8 VAL H H 1 8.19 0.02 . 1 . . . . 8 VAL H . 15522 1 45 . 1 1 8 8 VAL HA H 1 3.76 0.02 . 1 . . . . 8 VAL HA . 15522 1 46 . 1 1 8 8 VAL HB H 1 2.25 0.02 . 1 . . . . 8 VAL HB . 15522 1 47 . 1 1 8 8 VAL HG11 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 1 48 . 1 1 8 8 VAL HG12 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 1 49 . 1 1 8 8 VAL HG13 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 1 50 . 1 1 8 8 VAL HG21 H 1 1.01 0.02 . 1 . . . . 8 VAL HG2 . 15522 1 51 . 1 1 8 8 VAL HG22 H 1 1.01 0.02 . 1 . . . . 8 VAL HG2 . 15522 1 52 . 1 1 8 8 VAL HG23 H 1 1.01 0.02 . 1 . . . . 8 VAL HG2 . 15522 1 53 . 1 1 9 9 GLU H H 1 8.38 0.02 . 1 . . . . 9 GLU H . 15522 1 54 . 1 1 9 9 GLU HA H 1 4.00 0.02 . 1 . . . . 9 GLU HA . 15522 1 55 . 1 1 9 9 GLU HB2 H 1 2.22 0.02 . 1 . . . . 9 GLU HB2 . 15522 1 56 . 1 1 9 9 GLU HB3 H 1 2.15 0.02 . 1 . . . . 9 GLU HB3 . 15522 1 57 . 1 1 9 9 GLU HG2 H 1 2.48 0.02 . 1 . . . . 9 GLU HG2 . 15522 1 58 . 1 1 9 9 GLU HG3 H 1 2.28 0.02 . 1 . . . . 9 GLU HG3 . 15522 1 59 . 1 1 10 10 GLN H H 1 8.39 0.02 . 1 . . . . 10 GLN H . 15522 1 60 . 1 1 10 10 GLN HA H 1 3.97 0.02 . 1 . . . . 10 GLN HA . 15522 1 61 . 1 1 10 10 GLN HB2 H 1 2.32 0.02 . 1 . . . . 10 GLN HB2 . 15522 1 62 . 1 1 10 10 GLN HB3 H 1 2.17 0.02 . 1 . . . . 10 GLN HB3 . 15522 1 63 . 1 1 10 10 GLN HE21 H 1 7.51 0.02 . 1 . . . . 10 GLN HE21 . 15522 1 64 . 1 1 10 10 GLN HE22 H 1 6.84 0.02 . 1 . . . . 10 GLN HE22 . 15522 1 65 . 1 1 10 10 GLN HG2 H 1 2.58 0.02 . 1 . . . . 10 GLN HG2 . 15522 1 66 . 1 1 10 10 GLN HG3 H 1 2.43 0.02 . 1 . . . . 10 GLN HG3 . 15522 1 67 . 1 1 11 11 PHE H H 1 8.27 0.02 . 1 . . . . 11 PHE H . 15522 1 68 . 1 1 11 11 PHE HA H 1 4.23 0.02 . 1 . . . . 11 PHE HA . 15522 1 69 . 1 1 11 11 PHE HB2 H 1 3.42 0.02 . 1 . . . . 11 PHE HB2 . 15522 1 70 . 1 1 11 11 PHE HB3 H 1 3.29 0.02 . 1 . . . . 11 PHE HB3 . 15522 1 71 . 1 1 11 11 PHE HD1 H 1 7.22 0.02 . 3 . . . . 11 PHE HD1 . 15522 1 72 . 1 1 11 11 PHE HD2 H 1 7.22 0.02 . 3 . . . . 11 PHE HD2 . 15522 1 73 . 1 1 11 11 PHE HE1 H 1 7.15 0.02 . 3 . . . . 11 PHE HE1 . 15522 1 74 . 1 1 11 11 PHE HE2 H 1 7.15 0.02 . 3 . . . . 11 PHE HE2 . 15522 1 75 . 1 1 11 11 PHE HZ H 1 7.22 0.02 . 4 . . . . 11 PHE HZ . 15522 1 76 . 1 1 12 12 ILE H H 1 8.88 0.02 . 1 . . . . 12 ILE H . 15522 1 77 . 1 1 12 12 ILE HA H 1 3.67 0.02 . 1 . . . . 12 ILE HA . 15522 1 78 . 1 1 12 12 ILE HB H 1 2.01 0.02 . 1 . . . . 12 ILE HB . 15522 1 79 . 1 1 12 12 ILE HD11 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 1 80 . 1 1 12 12 ILE HD12 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 1 81 . 1 1 12 12 ILE HD13 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 1 82 . 1 1 12 12 ILE HG12 H 1 1.93 0.02 . 1 . . . . 12 ILE HG12 . 15522 1 83 . 1 1 12 12 ILE HG13 H 1 1.32 0.02 . 1 . . . . 12 ILE HG13 . 15522 1 84 . 1 1 12 12 ILE HG21 H 1 1.00 0.02 . 1 . . . . 12 ILE HG2 . 15522 1 85 . 1 1 12 12 ILE HG22 H 1 1.00 0.02 . 1 . . . . 12 ILE HG2 . 15522 1 86 . 1 1 12 12 ILE HG23 H 1 1.00 0.02 . 1 . . . . 12 ILE HG2 . 15522 1 87 . 1 1 13 13 SER H H 1 8.21 0.02 . 1 . . . . 13 SER H . 15522 1 88 . 1 1 13 13 SER HA H 1 4.27 0.02 . 1 . . . . 13 SER HA . 15522 1 89 . 1 1 13 13 SER HB2 H 1 4.05 0.02 . 2 . . . . 13 SER HB2 . 15522 1 90 . 1 1 13 13 SER HB3 H 1 4.05 0.02 . 2 . . . . 13 SER HB3 . 15522 1 91 . 1 1 14 14 ARG H H 1 7.91 0.02 . 1 . . . . 14 ARG H . 15522 1 92 . 1 1 14 14 ARG HA H 1 4.10 0.02 . 1 . . . . 14 ARG HA . 15522 1 93 . 1 1 14 14 ARG HB2 H 1 1.84 0.02 . 1 . . . . 14 ARG HB2 . 15522 1 94 . 1 1 14 14 ARG HB3 H 1 1.74 0.02 . 1 . . . . 14 ARG HB3 . 15522 1 95 . 1 1 14 14 ARG HD2 H 1 3.05 0.02 . 2 . . . . 14 ARG HD2 . 15522 1 96 . 1 1 14 14 ARG HD3 H 1 3.05 0.02 . 2 . . . . 14 ARG HD3 . 15522 1 97 . 1 1 14 14 ARG HG2 H 1 1.70 0.02 . 1 . . . . 14 ARG HG2 . 15522 1 98 . 1 1 14 14 ARG HG3 H 1 1.50 0.02 . 1 . . . . 14 ARG HG3 . 15522 1 99 . 1 1 15 15 PHE H H 1 8.45 0.02 . 1 . . . . 15 PHE H . 15522 1 100 . 1 1 15 15 PHE HA H 1 4.26 0.02 . 1 . . . . 15 PHE HA . 15522 1 101 . 1 1 15 15 PHE HB2 H 1 3.09 0.02 . 1 . . . . 15 PHE HB2 . 15522 1 102 . 1 1 15 15 PHE HB3 H 1 2.74 0.02 . 1 . . . . 15 PHE HB3 . 15522 1 103 . 1 1 15 15 PHE HD1 H 1 7.14 0.02 . 3 . . . . 15 PHE HD1 . 15522 1 104 . 1 1 15 15 PHE HD2 H 1 7.14 0.02 . 3 . . . . 15 PHE HD2 . 15522 1 105 . 1 1 15 15 PHE HE1 H 1 7.24 0.02 . 3 . . . . 15 PHE HE1 . 15522 1 106 . 1 1 15 15 PHE HE2 H 1 7.24 0.02 . 3 . . . . 15 PHE HE2 . 15522 1 107 . 1 1 15 15 PHE HZ H 1 7.24 0.02 . 4 . . . . 15 PHE HZ . 15522 1 108 . 1 1 16 16 ASN H H 1 8.42 0.02 . 1 . . . . 16 ASN H . 15522 1 109 . 1 1 16 16 ASN HA H 1 4.67 0.02 . 1 . . . . 16 ASN HA . 15522 1 110 . 1 1 16 16 ASN HB2 H 1 2.90 0.02 . 2 . . . . 16 ASN HB2 . 15522 1 111 . 1 1 16 16 ASN HB3 H 1 2.90 0.02 . 2 . . . . 16 ASN HB3 . 15522 1 112 . 1 1 16 16 ASN HD21 H 1 7.62 0.02 . 1 . . . . 16 ASN HD21 . 15522 1 113 . 1 1 16 16 ASN HD22 H 1 6.75 0.02 . 1 . . . . 16 ASN HD22 . 15522 1 114 . 1 1 17 17 SER H H 1 8.03 0.02 . 1 . . . . 17 SER H . 15522 1 115 . 1 1 17 17 SER HA H 1 4.40 0.02 . 1 . . . . 17 SER HA . 15522 1 116 . 1 1 17 17 SER HB2 H 1 3.95 0.02 . 2 . . . . 17 SER HB2 . 15522 1 117 . 1 1 17 17 SER HB3 H 1 3.95 0.02 . 2 . . . . 17 SER HB3 . 15522 1 118 . 1 1 18 18 GLY H H 1 8.06 0.02 . 1 . . . . 18 GLY H . 15522 1 119 . 1 1 18 18 GLY HA2 H 1 3.94 0.02 . 1 . . . . 18 GLY HA2 . 15522 1 120 . 1 1 18 18 GLY HA3 H 1 3.88 0.02 . 1 . . . . 18 GLY HA3 . 15522 1 121 . 1 1 19 19 TYR H H 1 7.88 0.02 . 1 . . . . 19 TYR H . 15522 1 122 . 1 1 19 19 TYR HA H 1 4.53 0.02 . 1 . . . . 19 TYR HA . 15522 1 123 . 1 1 19 19 TYR HB2 H 1 3.09 0.02 . 1 . . . . 19 TYR HB2 . 15522 1 124 . 1 1 19 19 TYR HB3 H 1 2.89 0.02 . 1 . . . . 19 TYR HB3 . 15522 1 125 . 1 1 19 19 TYR HD1 H 1 7.10 0.02 . 3 . . . . 19 TYR HD1 . 15522 1 126 . 1 1 19 19 TYR HD2 H 1 7.10 0.02 . 3 . . . . 19 TYR HD2 . 15522 1 127 . 1 1 19 19 TYR HE1 H 1 6.83 0.02 . 3 . . . . 19 TYR HE1 . 15522 1 128 . 1 1 19 19 TYR HE2 H 1 6.83 0.02 . 3 . . . . 19 TYR HE2 . 15522 1 129 . 1 1 20 20 ILE H H 1 7.86 0.02 . 1 . . . . 20 ILE H . 15522 1 130 . 1 1 20 20 ILE HA H 1 4.16 0.02 . 1 . . . . 20 ILE HA . 15522 1 131 . 1 1 20 20 ILE HB H 1 1.86 0.02 . 1 . . . . 20 ILE HB . 15522 1 132 . 1 1 20 20 ILE HD11 H 1 0.86 0.02 . 1 . . . . 20 ILE HD1 . 15522 1 133 . 1 1 20 20 ILE HD12 H 1 0.86 0.02 . 1 . . . . 20 ILE HD1 . 15522 1 134 . 1 1 20 20 ILE HD13 H 1 0.86 0.02 . 1 . . . . 20 ILE HD1 . 15522 1 135 . 1 1 20 20 ILE HG12 H 1 1.45 0.02 . 1 . . . . 20 ILE HG12 . 15522 1 136 . 1 1 20 20 ILE HG13 H 1 1.14 0.02 . 1 . . . . 20 ILE HG13 . 15522 1 137 . 1 1 20 20 ILE HG21 H 1 0.93 0.02 . 1 . . . . 20 ILE HG2 . 15522 1 138 . 1 1 20 20 ILE HG22 H 1 0.93 0.02 . 1 . . . . 20 ILE HG2 . 15522 1 139 . 1 1 20 20 ILE HG23 H 1 0.93 0.02 . 1 . . . . 20 ILE HG2 . 15522 1 140 . 1 1 21 21 LYS H H 1 7.78 0.02 . 1 . . . . 21 LYS H . 15522 1 141 . 1 1 21 21 LYS HA H 1 4.20 0.02 . 1 . . . . 21 LYS HA . 15522 1 142 . 1 1 21 21 LYS HB2 H 1 1.84 0.02 . 2 . . . . 21 LYS HB2 . 15522 1 143 . 1 1 21 21 LYS HB3 H 1 1.84 0.02 . 2 . . . . 21 LYS HB3 . 15522 1 144 . 1 1 21 21 LYS HD2 H 1 1.75 0.02 . 2 . . . . 21 LYS HD2 . 15522 1 145 . 1 1 21 21 LYS HD3 H 1 1.75 0.02 . 2 . . . . 21 LYS HD3 . 15522 1 146 . 1 1 21 21 LYS HE2 H 1 3.01 0.02 . 2 . . . . 21 LYS HE2 . 15522 1 147 . 1 1 21 21 LYS HE3 H 1 3.01 0.02 . 2 . . . . 21 LYS HE3 . 15522 1 148 . 1 1 21 21 LYS HG2 H 1 1.40 0.02 . 2 . . . . 21 LYS HG2 . 15522 1 149 . 1 1 21 21 LYS HG3 H 1 1.40 0.02 . 2 . . . . 21 LYS HG3 . 15522 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15522 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 0.02 _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-1H TOCSY' . . . 15522 2 2 '2D 1H-1H NOESY' . . . 15522 2 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 HA2 H 1 4.02 0.02 . 2 . . . . 1 GLY HA2 . 15522 2 2 . 1 1 1 1 GLY HA3 H 1 4.02 0.02 . 2 . . . . 1 GLY HA3 . 15522 2 3 . 1 1 2 2 ARG H H 1 8.88 0.02 . . . . . . 2 ARG H . 15522 2 4 . 1 1 2 2 ARG HA H 1 4.31 0.02 . 1 . . . . 2 ARG HA . 15522 2 5 . 1 1 2 2 ARG HB2 H 1 1.85 0.02 . 1 . . . . 2 ARG HB2 . 15522 2 6 . 1 1 2 2 ARG HB3 H 1 1.85 0.02 . 1 . . . . 2 ARG HB3 . 15522 2 7 . 1 1 2 2 ARG HD2 H 1 3.22 0.02 . 2 . . . . 2 ARG HD2 . 15522 2 8 . 1 1 2 2 ARG HD3 H 1 3.22 0.02 . 2 . . . . 2 ARG HD3 . 15522 2 9 . 1 1 2 2 ARG HE H 1 7.27 0.02 . 1 . . . . 2 ARG HE . 15522 2 10 . 1 1 2 2 ARG HG2 H 1 1.85 0.02 . 1 . . . . 2 ARG HG2 . 15522 2 11 . 1 1 2 2 ARG HG3 H 1 1.85 0.02 . 1 . . . . 2 ARG HG3 . 15522 2 12 . 1 1 3 3 ASP H H 1 8.60 0.02 . . . . . . 3 ASP H . 15522 2 13 . 1 1 3 3 ASP HA H 1 4.61 0.02 . 1 . . . . 3 ASP HA . 15522 2 14 . 1 1 3 3 ASP HB2 H 1 2.95 0.02 . 1 . . . . 3 ASP HB2 . 15522 2 15 . 1 1 3 3 ASP HB3 H 1 2.84 0.02 . 1 . . . . 3 ASP HB3 . 15522 2 16 . 1 1 4 4 LYS H H 1 8.37 0.02 . 1 . . . . 4 LYS H . 15522 2 17 . 1 1 4 4 LYS HA H 1 4.14 0.02 . 1 . . . . 4 LYS HA . 15522 2 18 . 1 1 4 4 LYS HB2 H 1 1.91 0.02 . 2 . . . . 4 LYS HB2 . 15522 2 19 . 1 1 4 4 LYS HB3 H 1 1.91 0.02 . 2 . . . . 4 LYS HB3 . 15522 2 20 . 1 1 4 4 LYS HD2 H 1 1.72 0.02 . 2 . . . . 4 LYS HD2 . 15522 2 21 . 1 1 4 4 LYS HD3 H 1 1.72 0.02 . 2 . . . . 4 LYS HD3 . 15522 2 22 . 1 1 4 4 LYS HE2 H 1 2.96 0.02 . 2 . . . . 4 LYS HE2 . 15522 2 23 . 1 1 4 4 LYS HE3 H 1 2.96 0.02 . 2 . . . . 4 LYS HE3 . 15522 2 24 . 1 1 4 4 LYS HG2 H 1 1.53 0.02 . 1 . . . . 4 LYS HG2 . 15522 2 25 . 1 1 4 4 LYS HG3 H 1 1.47 0.02 . 1 . . . . 4 LYS HG3 . 15522 2 26 . 1 1 5 5 ALA H H 1 7.99 0.02 . 1 . . . . 5 ALA H . 15522 2 27 . 1 1 5 5 ALA HA H 1 4.11 0.02 . 1 . . . . 5 ALA HA . 15522 2 28 . 1 1 5 5 ALA HB1 H 1 1.48 0.02 . 1 . . . . 5 ALA HB . 15522 2 29 . 1 1 5 5 ALA HB2 H 1 1.48 0.02 . 1 . . . . 5 ALA HB . 15522 2 30 . 1 1 5 5 ALA HB3 H 1 1.48 0.02 . 1 . . . . 5 ALA HB . 15522 2 31 . 1 1 6 6 LEU H H 1 7.75 0.02 . 1 . . . . 6 LEU H . 15522 2 32 . 1 1 6 6 LEU HA H 1 4.18 0.02 . 1 . . . . 6 LEU HA . 15522 2 33 . 1 1 6 6 LEU HB2 H 1 1.71 0.02 . 2 . . . . 6 LEU HB2 . 15522 2 34 . 1 1 6 6 LEU HB3 H 1 1.71 0.02 . 2 . . . . 6 LEU HB3 . 15522 2 35 . 1 1 6 6 LEU HD11 H 1 1.00 0.02 . 1 . . . . 6 LEU HD1 . 15522 2 36 . 1 1 6 6 LEU HD12 H 1 1.00 0.02 . 1 . . . . 6 LEU HD1 . 15522 2 37 . 1 1 6 6 LEU HD13 H 1 1.00 0.02 . 1 . . . . 6 LEU HD1 . 15522 2 38 . 1 1 6 6 LEU HD21 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 2 39 . 1 1 6 6 LEU HD22 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 2 40 . 1 1 6 6 LEU HD23 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 2 41 . 1 1 6 6 LEU HG H 1 1.56 0.02 . 1 . . . . 6 LEU HG . 15522 2 42 . 1 1 7 7 ALA H H 1 7.81 0.02 . 1 . . . . 7 ALA H . 15522 2 43 . 1 1 7 7 ALA HA H 1 4.19 0.02 . 1 . . . . 7 ALA HA . 15522 2 44 . 1 1 7 7 ALA HB1 H 1 1.56 0.02 . 1 . . . . 7 ALA HB . 15522 2 45 . 1 1 7 7 ALA HB2 H 1 1.56 0.02 . 1 . . . . 7 ALA HB . 15522 2 46 . 1 1 7 7 ALA HB3 H 1 1.56 0.02 . 1 . . . . 7 ALA HB . 15522 2 47 . 1 1 8 8 VAL H H 1 8.15 0.02 . 1 . . . . 8 VAL H . 15522 2 48 . 1 1 8 8 VAL HA H 1 3.76 0.02 . 1 . . . . 8 VAL HA . 15522 2 49 . 1 1 8 8 VAL HB H 1 2.25 0.02 . 1 . . . . 8 VAL HB . 15522 2 50 . 1 1 8 8 VAL HG11 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 2 51 . 1 1 8 8 VAL HG12 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 2 52 . 1 1 8 8 VAL HG13 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 2 53 . 1 1 8 8 VAL HG21 H 1 1.02 0.02 . 1 . . . . 8 VAL HG2 . 15522 2 54 . 1 1 8 8 VAL HG22 H 1 1.02 0.02 . 1 . . . . 8 VAL HG2 . 15522 2 55 . 1 1 8 8 VAL HG23 H 1 1.02 0.02 . 1 . . . . 8 VAL HG2 . 15522 2 56 . 1 1 9 9 GLU H H 1 8.39 0.02 . 1 . . . . 9 GLU H . 15522 2 57 . 1 1 9 9 GLU HA H 1 4.01 0.02 . 1 . . . . 9 GLU HA . 15522 2 58 . 1 1 9 9 GLU HB2 H 1 2.32 0.02 . 1 . . . . 9 GLU HB2 . 15522 2 59 . 1 1 9 9 GLU HB3 H 1 2.25 0.02 . 1 . . . . 9 GLU HB3 . 15522 2 60 . 1 1 9 9 GLU HG2 H 1 2.67 0.02 . 1 . . . . 9 GLU HG2 . 15522 2 61 . 1 1 9 9 GLU HG3 H 1 2.46 0.02 . 1 . . . . 9 GLU HG3 . 15522 2 62 . 1 1 10 10 GLN H H 1 8.56 0.02 . 1 . . . . 10 GLN H . 15522 2 63 . 1 1 10 10 GLN HA H 1 4.01 0.02 . 1 . . . . 10 GLN HA . 15522 2 64 . 1 1 10 10 GLN HB2 H 1 2.32 0.02 . 1 . . . . 10 GLN HB2 . 15522 2 65 . 1 1 10 10 GLN HB3 H 1 2.14 0.02 . 1 . . . . 10 GLN HB3 . 15522 2 66 . 1 1 10 10 GLN HE21 H 1 7.31 0.02 . 1 . . . . 10 GLN HE21 . 15522 2 67 . 1 1 10 10 GLN HE22 H 1 6.78 0.02 . 1 . . . . 10 GLN HE22 . 15522 2 68 . 1 1 10 10 GLN HG2 H 1 2.62 0.02 . 1 . . . . 10 GLN HG2 . 15522 2 69 . 1 1 10 10 GLN HG3 H 1 2.41 0.02 . 1 . . . . 10 GLN HG3 . 15522 2 70 . 1 1 11 11 PHE H H 1 8.22 0.02 . 1 . . . . 11 PHE H . 15522 2 71 . 1 1 11 11 PHE HA H 1 4.25 0.02 . 1 . . . . 11 PHE HA . 15522 2 72 . 1 1 11 11 PHE HB2 H 1 3.43 0.02 . 1 . . . . 11 PHE HB2 . 15522 2 73 . 1 1 11 11 PHE HB3 H 1 3.31 0.02 . 1 . . . . 11 PHE HB3 . 15522 2 74 . 1 1 11 11 PHE HD1 H 1 7.23 0.02 . 3 . . . . 11 PHE HD1 . 15522 2 75 . 1 1 11 11 PHE HD2 H 1 7.23 0.02 . 3 . . . . 11 PHE HD2 . 15522 2 76 . 1 1 11 11 PHE HE1 H 1 7.18 0.02 . 3 . . . . 11 PHE HE1 . 15522 2 77 . 1 1 11 11 PHE HE2 H 1 7.18 0.02 . 3 . . . . 11 PHE HE2 . 15522 2 78 . 1 1 12 12 ILE H H 1 8.92 0.02 . 1 . . . . 12 ILE H . 15522 2 79 . 1 1 12 12 ILE HA H 1 3.68 0.02 . 1 . . . . 12 ILE HA . 15522 2 80 . 1 1 12 12 ILE HB H 1 2.00 0.02 . 1 . . . . 12 ILE HB . 15522 2 81 . 1 1 12 12 ILE HD11 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 2 82 . 1 1 12 12 ILE HD12 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 2 83 . 1 1 12 12 ILE HD13 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 2 84 . 1 1 12 12 ILE HG12 H 1 1.93 0.02 . 1 . . . . 12 ILE HG12 . 15522 2 85 . 1 1 12 12 ILE HG13 H 1 1.36 0.02 . 1 . . . . 12 ILE HG13 . 15522 2 86 . 1 1 12 12 ILE HG21 H 1 1.01 0.02 . 1 . . . . 12 ILE HG2 . 15522 2 87 . 1 1 12 12 ILE HG22 H 1 1.01 0.02 . 1 . . . . 12 ILE HG2 . 15522 2 88 . 1 1 12 12 ILE HG23 H 1 1.01 0.02 . 1 . . . . 12 ILE HG2 . 15522 2 89 . 1 1 13 13 SER H H 1 8.22 0.02 . 1 . . . . 13 SER H . 15522 2 90 . 1 1 13 13 SER HA H 1 4.26 0.02 . 1 . . . . 13 SER HA . 15522 2 91 . 1 1 13 13 SER HB2 H 1 4.05 0.02 . 2 . . . . 13 SER HB2 . 15522 2 92 . 1 1 13 13 SER HB3 H 1 4.05 0.02 . 2 . . . . 13 SER HB3 . 15522 2 93 . 1 1 14 14 ARG H H 1 7.83 0.02 . 1 . . . . 14 ARG H . 15522 2 94 . 1 1 14 14 ARG HA H 1 4.09 0.02 . 1 . . . . 14 ARG HA . 15522 2 95 . 1 1 14 14 ARG HB2 H 1 1.73 0.02 . 1 . . . . 14 ARG HB2 . 15522 2 96 . 1 1 14 14 ARG HB3 H 1 1.36 0.02 . 1 . . . . 14 ARG HB3 . 15522 2 97 . 1 1 14 14 ARG HD2 H 1 3.05 0.02 . 2 . . . . 14 ARG HD2 . 15522 2 98 . 1 1 14 14 ARG HD3 H 1 3.05 0.02 . 2 . . . . 14 ARG HD3 . 15522 2 99 . 1 1 14 14 ARG HE H 1 7.13 0.02 . 1 . . . . 14 ARG HE . 15522 2 100 . 1 1 14 14 ARG HG2 H 1 1.62 0.02 . 1 . . . . 14 ARG HG2 . 15522 2 101 . 1 1 14 14 ARG HG3 H 1 1.47 0.02 . 1 . . . . 14 ARG HG3 . 15522 2 102 . 1 1 15 15 PHE H H 1 8.37 0.02 . 1 . . . . 15 PHE H . 15522 2 103 . 1 1 15 15 PHE HA H 1 4.28 0.02 . 1 . . . . 15 PHE HA . 15522 2 104 . 1 1 15 15 PHE HB2 H 1 3.10 0.02 . 1 . . . . 15 PHE HB2 . 15522 2 105 . 1 1 15 15 PHE HB3 H 1 2.73 0.02 . 1 . . . . 15 PHE HB3 . 15522 2 106 . 1 1 15 15 PHE HD1 H 1 7.13 0.02 . 3 . . . . 15 PHE HD1 . 15522 2 107 . 1 1 15 15 PHE HD2 H 1 7.13 0.02 . 3 . . . . 15 PHE HD2 . 15522 2 108 . 1 1 15 15 PHE HE1 H 1 7.23 0.02 . 3 . . . . 15 PHE HE1 . 15522 2 109 . 1 1 15 15 PHE HE2 H 1 7.23 0.02 . 3 . . . . 15 PHE HE2 . 15522 2 110 . 1 1 16 16 ASN H H 1 8.37 0.02 . 1 . . . . 16 ASN H . 15522 2 111 . 1 1 16 16 ASN HA H 1 4.68 0.02 . 1 . . . . 16 ASN HA . 15522 2 112 . 1 1 16 16 ASN HB2 H 1 2.94 0.02 . 2 . . . . 16 ASN HB2 . 15522 2 113 . 1 1 16 16 ASN HB3 H 1 2.85 0.02 . 2 . . . . 16 ASN HB3 . 15522 2 114 . 1 1 16 16 ASN HD21 H 1 7.58 0.02 . 1 . . . . 16 ASN HD21 . 15522 2 115 . 1 1 16 16 ASN HD22 H 1 6.73 0.02 . 1 . . . . 16 ASN HD22 . 15522 2 116 . 1 1 17 17 SER H H 1 8.05 0.02 . 1 . . . . 17 SER H . 15522 2 117 . 1 1 17 17 SER HA H 1 4.38 0.02 . 1 . . . . 17 SER HA . 15522 2 118 . 1 1 17 17 SER HB2 H 1 3.98 0.02 . 2 . . . . 17 SER HB2 . 15522 2 119 . 1 1 17 17 SER HB3 H 1 3.98 0.02 . 2 . . . . 17 SER HB3 . 15522 2 120 . 1 1 18 18 GLY H H 1 8.12 0.02 . 1 . . . . 18 GLY H . 15522 2 121 . 1 1 18 18 GLY HA2 H 1 3.90 0.02 . 2 . . . . 18 GLY HA2 . 15522 2 122 . 1 1 18 18 GLY HA3 H 1 3.90 0.02 . 2 . . . . 18 GLY HA3 . 15522 2 123 . 1 1 19 19 TYR H H 1 7.86 0.02 . 1 . . . . 19 TYR H . 15522 2 124 . 1 1 19 19 TYR HA H 1 4.50 0.02 . 1 . . . . 19 TYR HA . 15522 2 125 . 1 1 19 19 TYR HB2 H 1 3.07 0.02 . 1 . . . . 19 TYR HB2 . 15522 2 126 . 1 1 19 19 TYR HB3 H 1 2.90 0.02 . 1 . . . . 19 TYR HB3 . 15522 2 127 . 1 1 19 19 TYR HD1 H 1 7.10 0.02 . 3 . . . . 19 TYR HD1 . 15522 2 128 . 1 1 19 19 TYR HD2 H 1 7.10 0.02 . 3 . . . . 19 TYR HD2 . 15522 2 129 . 1 1 19 19 TYR HE1 H 1 6.83 0.02 . 3 . . . . 19 TYR HE1 . 15522 2 130 . 1 1 19 19 TYR HE2 H 1 6.83 0.02 . 3 . . . . 19 TYR HE2 . 15522 2 131 . 1 1 20 20 ILE H H 1 7.79 0.02 . 1 . . . . 20 ILE H . 15522 2 132 . 1 1 20 20 ILE HA H 1 4.13 0.02 . 1 . . . . 20 ILE HA . 15522 2 133 . 1 1 20 20 ILE HB H 1 1.85 0.02 . 1 . . . . 20 ILE HB . 15522 2 134 . 1 1 20 20 ILE HD11 H 1 0.87 0.02 . 1 . . . . 20 ILE HD1 . 15522 2 135 . 1 1 20 20 ILE HD12 H 1 0.87 0.02 . 1 . . . . 20 ILE HD1 . 15522 2 136 . 1 1 20 20 ILE HD13 H 1 0.87 0.02 . 1 . . . . 20 ILE HD1 . 15522 2 137 . 1 1 20 20 ILE HG12 H 1 1.46 0.02 . 1 . . . . 20 ILE HG12 . 15522 2 138 . 1 1 20 20 ILE HG13 H 1 1.14 0.02 . 1 . . . . 20 ILE HG13 . 15522 2 139 . 1 1 20 20 ILE HG21 H 1 0.94 0.02 . 1 . . . . 20 ILE HG2 . 15522 2 140 . 1 1 20 20 ILE HG22 H 1 0.94 0.02 . 1 . . . . 20 ILE HG2 . 15522 2 141 . 1 1 20 20 ILE HG23 H 1 0.94 0.02 . 1 . . . . 20 ILE HG2 . 15522 2 142 . 1 1 21 21 LYS H H 1 8.16 0.02 . 1 . . . . 21 LYS H . 15522 2 143 . 1 1 21 21 LYS HA H 1 4.35 0.02 . 1 . . . . 21 LYS HA . 15522 2 144 . 1 1 21 21 LYS HB2 H 1 1.92 0.02 . 1 . . . . 21 LYS HB2 . 15522 2 145 . 1 1 21 21 LYS HB3 H 1 1.80 0.02 . 1 . . . . 21 LYS HB3 . 15522 2 146 . 1 1 21 21 LYS HD2 H 1 1.70 0.02 . 2 . . . . 21 LYS HD2 . 15522 2 147 . 1 1 21 21 LYS HD3 H 1 1.70 0.02 . 2 . . . . 21 LYS HD3 . 15522 2 148 . 1 1 21 21 LYS HE2 H 1 3.00 0.02 . 2 . . . . 21 LYS HE2 . 15522 2 149 . 1 1 21 21 LYS HE3 H 1 3.00 0.02 . 2 . . . . 21 LYS HE3 . 15522 2 150 . 1 1 21 21 LYS HG2 H 1 1.45 0.02 . 2 . . . . 21 LYS HG2 . 15522 2 151 . 1 1 21 21 LYS HG3 H 1 1.45 0.02 . 2 . . . . 21 LYS HG3 . 15522 2 stop_ save_