data_5173 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5173 _Entry.Title ; NMR structure of human Epiregulin ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-10-01 _Entry.Accession_date 2001-10-01 _Entry.Last_release_date 2003-12-08 _Entry.Original_release_date 2003-12-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Katsuharu Sato . . . 5173 2 Kazunori Miura . . . 5173 3 Masahito Tada . . . 5173 4 Tomoyasu Aizawa . . . 5173 5 Kaoru Miyamoto . . . 5173 6 Keiichi Kawano . . . 5173 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5173 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 284 5173 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 . . 2003-12-08 2001-10-10 original author . 5173 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5173 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14572630 _Citation.Full_citation . _Citation.Title ; Solution structure of epiregulin and the effect of its C-terminal domain for receptor binding affinity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 553 _Citation.Journal_issue 3 _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 232 _Citation.Page_last 238 _Citation.Year 2003 _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 Katsuharu Sato . . . 5173 1 2 T. Nakamura . . . 5173 1 3 M. Mizuguchi . . . 5173 1 4 Kazunori Miura . . . 5173 1 5 Masahito Tada . . . 5173 1 6 Tomoyasu Aizawa . . . 5173 1 7 T. Gomi . . . 5173 1 8 Kaoru Miyamoto . . . 5173 1 9 Keiichi Kawano . . . 5173 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Epiregulin 5173 1 growth-factor 5173 1 EGF-family 5173 1 NMR 5173 1 structure 5173 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Epiregulin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Epiregulin _Assembly.Entry_ID 5173 _Assembly.ID 1 _Assembly.Name 'Epiregulin monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5173 1 stop_ 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 Epiregulin 1 $Epiregulin . . . 'molten globule' . . . . . 5173 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . . CYS 6 6 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 5173 1 2 disulfide single . 1 . . CYS 14 14 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 5173 1 3 disulfide single . 1 . . CYS 32 32 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 5173 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1K36 . . . . . . 5173 1 . PDB 1K37 . . . . . . 5173 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Epiregulin monomer' system 5173 1 Epiregulin abbreviation 5173 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Epiregulin _Entity.Sf_category entity _Entity.Sf_framecode Epiregulin _Entity.Entry_ID 5173 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Epiregulin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VSITKCSSDMNGYCLHGQCI YLVDMSQNYCRCEVGYTGVR CEHFFL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 PDB 1K36 . "Nmr Structure Of Human Epiregulin" . . . . . 100.00 46 100.00 100.00 1.18e-24 . . . . 5173 1 2 no PDB 1K37 . "Nmr Structure Of Human Epiregulin" . . . . . 100.00 46 100.00 100.00 1.18e-24 . . . . 5173 1 3 no DBJ BAA22146 . "epiregulin [Homo sapiens]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 4 no DBJ BAG37463 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 5 no EMBL CAG46685 . "EREG [Homo sapiens]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 6 no GB AAI36405 . "Epiregulin [Homo sapiens]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 7 no GB AAI36406 . "Epiregulin [Homo sapiens]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 8 no GB AAX36706 . "epiregulin [synthetic construct]" . . . . . 100.00 170 100.00 100.00 5.99e-25 . . . . 5173 1 9 no GB AIC54356 . "EREG, partial [synthetic construct]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 10 no GB EAX05709 . "epiregulin [Homo sapiens]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 11 no REF NP_001423 . "proepiregulin preproprotein [Homo sapiens]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 12 no REF XP_001155238 . "PREDICTED: proepiregulin [Pan troglodytes]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 13 no REF XP_002814919 . "PREDICTED: proepiregulin [Pongo abelii]" . . . . . 100.00 169 100.00 100.00 5.38e-25 . . . . 5173 1 14 no REF XP_002919193 . "PREDICTED: proepiregulin-like [Ailuropoda melanoleuca]" . . . . . 100.00 171 97.83 97.83 4.08e-24 . . . . 5173 1 15 no REF XP_003265794 . "PREDICTED: proepiregulin [Nomascus leucogenys]" . . . . . 100.00 169 100.00 100.00 5.38e-25 . . . . 5173 1 16 no SP O14944 . "RecName: Full=Proepiregulin; Contains: RecName: Full=Epiregulin; Short=EPR; Flags: Precursor [Homo sapiens]" . . . . . 100.00 169 100.00 100.00 5.50e-25 . . . . 5173 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Epiregulin common 5173 1 EPR abbreviation 5173 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 . VAL . 5173 1 2 . SER . 5173 1 3 . ILE . 5173 1 4 . THR . 5173 1 5 . LYS . 5173 1 6 . CYS . 5173 1 7 . SER . 5173 1 8 . SER . 5173 1 9 . ASP . 5173 1 10 . MET . 5173 1 11 . ASN . 5173 1 12 . GLY . 5173 1 13 . TYR . 5173 1 14 . CYS . 5173 1 15 . LEU . 5173 1 16 . HIS . 5173 1 17 . GLY . 5173 1 18 . GLN . 5173 1 19 . CYS . 5173 1 20 . ILE . 5173 1 21 . TYR . 5173 1 22 . LEU . 5173 1 23 . VAL . 5173 1 24 . ASP . 5173 1 25 . MET . 5173 1 26 . SER . 5173 1 27 . GLN . 5173 1 28 . ASN . 5173 1 29 . TYR . 5173 1 30 . CYS . 5173 1 31 . ARG . 5173 1 32 . CYS . 5173 1 33 . GLU . 5173 1 34 . VAL . 5173 1 35 . GLY . 5173 1 36 . TYR . 5173 1 37 . THR . 5173 1 38 . GLY . 5173 1 39 . VAL . 5173 1 40 . ARG . 5173 1 41 . CYS . 5173 1 42 . GLU . 5173 1 43 . HIS . 5173 1 44 . PHE . 5173 1 45 . PHE . 5173 1 46 . LEU . 5173 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 . VAL 1 1 5173 1 . SER 2 2 5173 1 . ILE 3 3 5173 1 . THR 4 4 5173 1 . LYS 5 5 5173 1 . CYS 6 6 5173 1 . SER 7 7 5173 1 . SER 8 8 5173 1 . ASP 9 9 5173 1 . MET 10 10 5173 1 . ASN 11 11 5173 1 . GLY 12 12 5173 1 . TYR 13 13 5173 1 . CYS 14 14 5173 1 . LEU 15 15 5173 1 . HIS 16 16 5173 1 . GLY 17 17 5173 1 . GLN 18 18 5173 1 . CYS 19 19 5173 1 . ILE 20 20 5173 1 . TYR 21 21 5173 1 . LEU 22 22 5173 1 . VAL 23 23 5173 1 . ASP 24 24 5173 1 . MET 25 25 5173 1 . SER 26 26 5173 1 . GLN 27 27 5173 1 . ASN 28 28 5173 1 . TYR 29 29 5173 1 . CYS 30 30 5173 1 . ARG 31 31 5173 1 . CYS 32 32 5173 1 . GLU 33 33 5173 1 . VAL 34 34 5173 1 . GLY 35 35 5173 1 . TYR 36 36 5173 1 . THR 37 37 5173 1 . GLY 38 38 5173 1 . VAL 39 39 5173 1 . ARG 40 40 5173 1 . CYS 41 41 5173 1 . GLU 42 42 5173 1 . HIS 43 43 5173 1 . PHE 44 44 5173 1 . PHE 45 45 5173 1 . LEU 46 46 5173 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 5173 _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 $Epiregulin . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5173 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 5173 _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 $Epiregulin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5173 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5173 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Epiregulin . . . 1 $Epiregulin . . 1.5 . . mM . . . . 5173 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5173 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.4 0.1 n/a 5173 1 temperature 303 1 K 5173 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5173 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5173 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 500 . . . 5173 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 5173 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5173 _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 0.0 internal direct 1.0 . . . . . . . . . 5173 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5173 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5173 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 SER H H 1 8.81 0.03 . 1 . . . . . . . . 5173 1 2 . 1 1 2 2 SER HA H 1 4.65 0.03 . 1 . . . . . . . . 5173 1 3 . 1 1 2 2 SER HB2 H 1 3.81 0.03 . 1 . . . . . . . . 5173 1 4 . 1 1 2 2 SER HB3 H 1 3.81 0.03 . 1 . . . . . . . . 5173 1 5 . 1 1 3 3 ILE H H 1 8.19 0.03 . 1 . . . . . . . . 5173 1 6 . 1 1 3 3 ILE HA H 1 5.08 0.03 . 1 . . . . . . . . 5173 1 7 . 1 1 3 3 ILE HB H 1 1.78 0.03 . 1 . . . . . . . . 5173 1 8 . 1 1 3 3 ILE HG12 H 1 1.04 0.03 . 4 . . . . . . . . 5173 1 9 . 1 1 3 3 ILE HG13 H 1 1.04 0.03 . 4 . . . . . . . . 5173 1 10 . 1 1 3 3 ILE HG21 H 1 0.89 0.03 . 4 . . . . . . . . 5173 1 11 . 1 1 3 3 ILE HG22 H 1 0.89 0.03 . 4 . . . . . . . . 5173 1 12 . 1 1 3 3 ILE HG23 H 1 0.89 0.03 . 4 . . . . . . . . 5173 1 13 . 1 1 3 3 ILE HD11 H 1 0.81 0.03 . 4 . . . . . . . . 5173 1 14 . 1 1 3 3 ILE HD12 H 1 0.81 0.03 . 4 . . . . . . . . 5173 1 15 . 1 1 3 3 ILE HD13 H 1 0.81 0.03 . 4 . . . . . . . . 5173 1 16 . 1 1 4 4 THR H H 1 8.85 0.03 . 1 . . . . . . . . 5173 1 17 . 1 1 4 4 THR HA H 1 4.73 0.03 . 1 . . . . . . . . 5173 1 18 . 1 1 4 4 THR HB H 1 4.37 0.03 . 1 . . . . . . . . 5173 1 19 . 1 1 4 4 THR HG21 H 1 1.22 0.03 . 1 . . . . . . . . 5173 1 20 . 1 1 4 4 THR HG22 H 1 1.22 0.03 . 1 . . . . . . . . 5173 1 21 . 1 1 4 4 THR HG23 H 1 1.22 0.03 . 1 . . . . . . . . 5173 1 22 . 1 1 5 5 LYS H H 1 8.18 0.03 . 1 . . . . . . . . 5173 1 23 . 1 1 5 5 LYS HA H 1 4.50 0.03 . 1 . . . . . . . . 5173 1 24 . 1 1 5 5 LYS HB2 H 1 1.78 0.03 . 4 . . . . . . . . 5173 1 25 . 1 1 5 5 LYS HB3 H 1 1.89 0.03 . 4 . . . . . . . . 5173 1 26 . 1 1 5 5 LYS HG2 H 1 1.47 0.03 . 4 . . . . . . . . 5173 1 27 . 1 1 5 5 LYS HG3 H 1 1.47 0.03 . 4 . . . . . . . . 5173 1 28 . 1 1 5 5 LYS HD2 H 1 1.69 0.03 . 4 . . . . . . . . 5173 1 29 . 1 1 5 5 LYS HD3 H 1 1.69 0.03 . 4 . . . . . . . . 5173 1 30 . 1 1 5 5 LYS HE2 H 1 3.00 0.03 . 4 . . . . . . . . 5173 1 31 . 1 1 5 5 LYS HE3 H 1 3.00 0.03 . 4 . . . . . . . . 5173 1 32 . 1 1 6 6 CYS H H 1 8.61 0.03 . 1 . . . . . . . . 5173 1 33 . 1 1 6 6 CYS HA H 1 4.24 0.03 . 1 . . . . . . . . 5173 1 34 . 1 1 6 6 CYS HB2 H 1 3.03 0.03 . 2 . . . . . . . . 5173 1 35 . 1 1 6 6 CYS HB3 H 1 3.14 0.03 . 2 . . . . . . . . 5173 1 36 . 1 1 7 7 SER H H 1 8.54 0.03 . 1 . . . . . . . . 5173 1 37 . 1 1 7 7 SER HA H 1 4.28 0.03 . 1 . . . . . . . . 5173 1 38 . 1 1 7 7 SER HB2 H 1 3.72 0.03 . 2 . . . . . . . . 5173 1 39 . 1 1 7 7 SER HB3 H 1 3.94 0.03 . 2 . . . . . . . . 5173 1 40 . 1 1 8 8 SER H H 1 8.80 0.03 . 1 . . . . . . . . 5173 1 41 . 1 1 8 8 SER HA H 1 4.12 0.03 . 1 . . . . . . . . 5173 1 42 . 1 1 8 8 SER HB2 H 1 3.90 0.03 . 1 . . . . . . . . 5173 1 43 . 1 1 8 8 SER HB3 H 1 3.90 0.03 . 1 . . . . . . . . 5173 1 44 . 1 1 9 9 ASP H H 1 8.30 0.03 . 1 . . . . . . . . 5173 1 45 . 1 1 9 9 ASP HA H 1 4.47 0.03 . 1 . . . . . . . . 5173 1 46 . 1 1 9 9 ASP HB2 H 1 2.76 0.03 . 1 . . . . . . . . 5173 1 47 . 1 1 9 9 ASP HB3 H 1 2.76 0.03 . 1 . . . . . . . . 5173 1 48 . 1 1 10 10 MET H H 1 7.71 0.03 . 1 . . . . . . . . 5173 1 49 . 1 1 10 10 MET HA H 1 4.67 0.03 . 1 . . . . . . . . 5173 1 50 . 1 1 10 10 MET HB2 H 1 1.98 0.03 . 4 . . . . . . . . 5173 1 51 . 1 1 10 10 MET HB3 H 1 2.24 0.03 . 4 . . . . . . . . 5173 1 52 . 1 1 10 10 MET HG2 H 1 2.52 0.03 . 4 . . . . . . . . 5173 1 53 . 1 1 10 10 MET HG3 H 1 2.52 0.03 . 4 . . . . . . . . 5173 1 54 . 1 1 11 11 ASN H H 1 7.74 0.03 . 1 . . . . . . . . 5173 1 55 . 1 1 11 11 ASN HA H 1 4.43 0.03 . 1 . . . . . . . . 5173 1 56 . 1 1 11 11 ASN HB2 H 1 2.85 0.03 . 1 . . . . . . . . 5173 1 57 . 1 1 11 11 ASN HB3 H 1 2.85 0.03 . 1 . . . . . . . . 5173 1 58 . 1 1 12 12 GLY H H 1 8.63 0.03 . 1 . . . . . . . . 5173 1 59 . 1 1 12 12 GLY HA2 H 1 3.89 0.03 . 1 . . . . . . . . 5173 1 60 . 1 1 12 12 GLY HA3 H 1 3.89 0.03 . 1 . . . . . . . . 5173 1 61 . 1 1 13 13 TYR H H 1 7.88 0.03 . 1 . . . . . . . . 5173 1 62 . 1 1 13 13 TYR HA H 1 4.14 0.03 . 1 . . . . . . . . 5173 1 63 . 1 1 13 13 TYR HB2 H 1 2.80 0.03 . 2 . . . . . . . . 5173 1 64 . 1 1 13 13 TYR HB3 H 1 3.14 0.03 . 2 . . . . . . . . 5173 1 65 . 1 1 13 13 TYR HD1 H 1 6.96 0.03 . 1 . . . . . . . . 5173 1 66 . 1 1 13 13 TYR HD2 H 1 6.96 0.03 . 1 . . . . . . . . 5173 1 67 . 1 1 13 13 TYR HE1 H 1 6.64 0.03 . 1 . . . . . . . . 5173 1 68 . 1 1 13 13 TYR HE2 H 1 6.64 0.03 . 1 . . . . . . . . 5173 1 69 . 1 1 14 14 CYS H H 1 8.65 0.03 . 1 . . . . . . . . 5173 1 70 . 1 1 14 14 CYS HA H 1 4.25 0.03 . 1 . . . . . . . . 5173 1 71 . 1 1 14 14 CYS HB2 H 1 1.93 0.03 . 1 . . . . . . . . 5173 1 72 . 1 1 14 14 CYS HB3 H 1 2.54 0.03 . 2 . . . . . . . . 5173 1 73 . 1 1 15 15 LEU H H 1 8.31 0.03 . 2 . . . . . . . . 5173 1 74 . 1 1 15 15 LEU HA H 1 3.89 0.03 . 1 . . . . . . . . 5173 1 75 . 1 1 15 15 LEU HB2 H 1 1.35 0.03 . 1 . . . . . . . . 5173 1 76 . 1 1 15 15 LEU HB3 H 1 1.35 0.03 . 1 . . . . . . . . 5173 1 77 . 1 1 15 15 LEU HG H 1 1.00 0.03 . 4 . . . . . . . . 5173 1 78 . 1 1 15 15 LEU HD11 H 1 0.75 0.03 . 4 . . . . . . . . 5173 1 79 . 1 1 15 15 LEU HD12 H 1 0.75 0.03 . 4 . . . . . . . . 5173 1 80 . 1 1 15 15 LEU HD13 H 1 0.75 0.03 . 4 . . . . . . . . 5173 1 81 . 1 1 15 15 LEU HD21 H 1 0.75 0.03 . 4 . . . . . . . . 5173 1 82 . 1 1 15 15 LEU HD22 H 1 0.75 0.03 . 4 . . . . . . . . 5173 1 83 . 1 1 15 15 LEU HD23 H 1 0.75 0.03 . 4 . . . . . . . . 5173 1 84 . 1 1 16 16 HIS H H 1 6.08 0.03 . 1 . . . . . . . . 5173 1 85 . 1 1 16 16 HIS HA H 1 4.49 0.03 . 1 . . . . . . . . 5173 1 86 . 1 1 16 16 HIS HB2 H 1 1.99 0.03 . 2 . . . . . . . . 5173 1 87 . 1 1 16 16 HIS HB3 H 1 2.59 0.03 . 2 . . . . . . . . 5173 1 88 . 1 1 16 16 HIS HD2 H 1 8.46 0.03 . 1 . . . . . . . . 5173 1 89 . 1 1 16 16 HIS HE1 H 1 6.99 0.03 . 1 . . . . . . . . 5173 1 90 . 1 1 17 17 GLY H H 1 7.37 0.03 . 1 . . . . . . . . 5173 1 91 . 1 1 17 17 GLY HA2 H 1 4.04 0.03 . 2 . . . . . . . . 5173 1 92 . 1 1 17 17 GLY HA3 H 1 4.24 0.03 . 2 . . . . . . . . 5173 1 93 . 1 1 18 18 GLN H H 1 8.25 0.03 . 1 . . . . . . . . 5173 1 94 . 1 1 18 18 GLN HA H 1 4.58 0.03 . 1 . . . . . . . . 5173 1 95 . 1 1 18 18 GLN HB2 H 1 1.94 0.03 . 4 . . . . . . . . 5173 1 96 . 1 1 18 18 GLN HB3 H 1 2.01 0.03 . 4 . . . . . . . . 5173 1 97 . 1 1 18 18 GLN HG2 H 1 2.30 0.03 . 4 . . . . . . . . 5173 1 98 . 1 1 18 18 GLN HG3 H 1 2.30 0.03 . 4 . . . . . . . . 5173 1 99 . 1 1 19 19 CYS H H 1 8.94 0.03 . 1 . . . . . . . . 5173 1 100 . 1 1 19 19 CYS HA H 1 5.01 0.03 . 1 . . . . . . . . 5173 1 101 . 1 1 19 19 CYS HB2 H 1 3.14 0.03 . 1 . . . . . . . . 5173 1 102 . 1 1 19 19 CYS HB3 H 1 3.14 0.03 . 1 . . . . . . . . 5173 1 103 . 1 1 20 20 ILE H H 1 9.78 0.03 . 1 . . . . . . . . 5173 1 104 . 1 1 20 20 ILE HA H 1 4.58 0.03 . 1 . . . . . . . . 5173 1 105 . 1 1 20 20 ILE HB H 1 1.78 0.03 . 1 . . . . . . . . 5173 1 106 . 1 1 20 20 ILE HG12 H 1 1.27 0.03 . 4 . . . . . . . . 5173 1 107 . 1 1 20 20 ILE HG13 H 1 1.51 0.03 . 4 . . . . . . . . 5173 1 108 . 1 1 20 20 ILE HG21 H 1 0.92 0.03 . 4 . . . . . . . . 5173 1 109 . 1 1 20 20 ILE HG22 H 1 0.92 0.03 . 4 . . . . . . . . 5173 1 110 . 1 1 20 20 ILE HG23 H 1 0.92 0.03 . 4 . . . . . . . . 5173 1 111 . 1 1 20 20 ILE HD11 H 1 0.82 0.03 . 4 . . . . . . . . 5173 1 112 . 1 1 20 20 ILE HD12 H 1 0.82 0.03 . 4 . . . . . . . . 5173 1 113 . 1 1 20 20 ILE HD13 H 1 0.82 0.03 . 4 . . . . . . . . 5173 1 114 . 1 1 21 21 TYR H H 1 8.77 0.03 . 1 . . . . . . . . 5173 1 115 . 1 1 21 21 TYR HA H 1 5.06 0.03 . 1 . . . . . . . . 5173 1 116 . 1 1 21 21 TYR HB2 H 1 2.80 0.03 . 2 . . . . . . . . 5173 1 117 . 1 1 21 21 TYR HB3 H 1 2.49 0.03 . 2 . . . . . . . . 5173 1 118 . 1 1 21 21 TYR HD1 H 1 6.93 0.03 . 1 . . . . . . . . 5173 1 119 . 1 1 21 21 TYR HD2 H 1 6.93 0.03 . 1 . . . . . . . . 5173 1 120 . 1 1 21 21 TYR HE1 H 1 6.55 0.03 . 1 . . . . . . . . 5173 1 121 . 1 1 21 21 TYR HE2 H 1 6.55 0.03 . 1 . . . . . . . . 5173 1 122 . 1 1 22 22 LEU H H 1 8.37 0.03 . 1 . . . . . . . . 5173 1 123 . 1 1 22 22 LEU HA H 1 4.50 0.03 . 1 . . . . . . . . 5173 1 124 . 1 1 22 22 LEU HB2 H 1 1.56 0.03 . 2 . . . . . . . . 5173 1 125 . 1 1 22 22 LEU HB3 H 1 1.67 0.03 . 2 . . . . . . . . 5173 1 126 . 1 1 22 22 LEU HG H 1 1.40 0.03 . 4 . . . . . . . . 5173 1 127 . 1 1 22 22 LEU HD11 H 1 0.67 0.03 . 4 . . . . . . . . 5173 1 128 . 1 1 22 22 LEU HD12 H 1 0.67 0.03 . 4 . . . . . . . . 5173 1 129 . 1 1 22 22 LEU HD13 H 1 0.67 0.03 . 4 . . . . . . . . 5173 1 130 . 1 1 22 22 LEU HD21 H 1 0.67 0.03 . 4 . . . . . . . . 5173 1 131 . 1 1 22 22 LEU HD22 H 1 0.67 0.03 . 4 . . . . . . . . 5173 1 132 . 1 1 22 22 LEU HD23 H 1 0.67 0.03 . 4 . . . . . . . . 5173 1 133 . 1 1 23 23 VAL H H 1 7.78 0.03 . 1 . . . . . . . . 5173 1 134 . 1 1 23 23 VAL HA H 1 3.32 0.03 . 1 . . . . . . . . 5173 1 135 . 1 1 23 23 VAL HB H 1 1.89 0.03 . 1 . . . . . . . . 5173 1 136 . 1 1 23 23 VAL HG11 H 1 1.03 0.03 . 2 . . . . . . . . 5173 1 137 . 1 1 23 23 VAL HG12 H 1 1.03 0.03 . 2 . . . . . . . . 5173 1 138 . 1 1 23 23 VAL HG13 H 1 1.03 0.03 . 2 . . . . . . . . 5173 1 139 . 1 1 23 23 VAL HG21 H 1 0.94 0.03 . 2 . . . . . . . . 5173 1 140 . 1 1 23 23 VAL HG22 H 1 0.94 0.03 . 2 . . . . . . . . 5173 1 141 . 1 1 23 23 VAL HG23 H 1 0.94 0.03 . 2 . . . . . . . . 5173 1 142 . 1 1 24 24 ASP H H 1 8.92 0.03 . 1 . . . . . . . . 5173 1 143 . 1 1 24 24 ASP HA H 1 4.40 0.03 . 1 . . . . . . . . 5173 1 144 . 1 1 24 24 ASP HB2 H 1 2.68 0.03 . 2 . . . . . . . . 5173 1 145 . 1 1 24 24 ASP HB3 H 1 2.80 0.03 . 2 . . . . . . . . 5173 1 146 . 1 1 25 25 MET H H 1 7.02 0.03 . 1 . . . . . . . . 5173 1 147 . 1 1 25 25 MET HA H 1 4.55 0.03 . 1 . . . . . . . . 5173 1 148 . 1 1 25 25 MET HB2 H 1 1.62 0.03 . 4 . . . . . . . . 5173 1 149 . 1 1 25 25 MET HB3 H 1 2.17 0.03 . 4 . . . . . . . . 5173 1 150 . 1 1 25 25 MET HG2 H 1 2.39 0.03 . 4 . . . . . . . . 5173 1 151 . 1 1 25 25 MET HG3 H 1 2.46 0.03 . 4 . . . . . . . . 5173 1 152 . 1 1 26 26 SER H H 1 7.75 0.03 . 1 . . . . . . . . 5173 1 153 . 1 1 26 26 SER HA H 1 4.00 0.03 . 1 . . . . . . . . 5173 1 154 . 1 1 26 26 SER HB2 H 1 3.84 0.03 . 1 . . . . . . . . 5173 1 155 . 1 1 26 26 SER HB3 H 1 3.84 0.03 . 1 . . . . . . . . 5173 1 156 . 1 1 27 27 GLN H H 1 6.78 0.03 . 1 . . . . . . . . 5173 1 157 . 1 1 27 27 GLN HA H 1 4.68 0.03 . 1 . . . . . . . . 5173 1 158 . 1 1 27 27 GLN HB2 H 1 1.66 0.03 . 4 . . . . . . . . 5173 1 159 . 1 1 27 27 GLN HB3 H 1 1.66 0.03 . 4 . . . . . . . . 5173 1 160 . 1 1 27 27 GLN HG2 H 1 1.95 0.03 . 4 . . . . . . . . 5173 1 161 . 1 1 27 27 GLN HG3 H 1 2.24 0.03 . 4 . . . . . . . . 5173 1 162 . 1 1 28 28 ASN H H 1 8.55 0.03 . 1 . . . . . . . . 5173 1 163 . 1 1 28 28 ASN HA H 1 5.35 0.03 . 1 . . . . . . . . 5173 1 164 . 1 1 28 28 ASN HB2 H 1 2.45 0.03 . 1 . . . . . . . . 5173 1 165 . 1 1 28 28 ASN HB3 H 1 2.45 0.03 . 1 . . . . . . . . 5173 1 166 . 1 1 29 29 TYR H H 1 9.49 0.03 . 1 . . . . . . . . 5173 1 167 . 1 1 29 29 TYR HA H 1 4.84 0.03 . 1 . . . . . . . . 5173 1 168 . 1 1 29 29 TYR HB2 H 1 2.85 0.03 . 1 . . . . . . . . 5173 1 169 . 1 1 29 29 TYR HB3 H 1 2.85 0.03 . 1 . . . . . . . . 5173 1 170 . 1 1 29 29 TYR HD1 H 1 6.93 0.03 . 1 . . . . . . . . 5173 1 171 . 1 1 29 29 TYR HD2 H 1 6.93 0.03 . 1 . . . . . . . . 5173 1 172 . 1 1 29 29 TYR HE1 H 1 6.68 0.03 . 1 . . . . . . . . 5173 1 173 . 1 1 29 29 TYR HE2 H 1 6.68 0.03 . 1 . . . . . . . . 5173 1 174 . 1 1 30 30 CYS H H 1 8.45 0.03 . 1 . . . . . . . . 5173 1 175 . 1 1 30 30 CYS HA H 1 5.08 0.03 . 1 . . . . . . . . 5173 1 176 . 1 1 30 30 CYS HB2 H 1 2.69 0.03 . 2 . . . . . . . . 5173 1 177 . 1 1 30 30 CYS HB3 H 1 2.44 0.03 . 2 . . . . . . . . 5173 1 178 . 1 1 31 31 ARG H H 1 9.01 0.03 . 1 . . . . . . . . 5173 1 179 . 1 1 31 31 ARG HA H 1 4.50 0.03 . 1 . . . . . . . . 5173 1 180 . 1 1 31 31 ARG HB2 H 1 1.83 0.03 . 2 . . . . . . . . 5173 1 181 . 1 1 31 31 ARG HB3 H 1 2.01 0.03 . 2 . . . . . . . . 5173 1 182 . 1 1 31 31 ARG HG2 H 1 1.64 0.03 . 4 . . . . . . . . 5173 1 183 . 1 1 31 31 ARG HG3 H 1 1.70 0.03 . 4 . . . . . . . . 5173 1 184 . 1 1 31 31 ARG HD2 H 1 3.25 0.03 . 4 . . . . . . . . 5173 1 185 . 1 1 31 31 ARG HD3 H 1 3.25 0.03 . 4 . . . . . . . . 5173 1 186 . 1 1 32 32 CYS H H 1 9.02 0.03 . 1 . . . . . . . . 5173 1 187 . 1 1 32 32 CYS HA H 1 5.04 0.03 . 1 . . . . . . . . 5173 1 188 . 1 1 32 32 CYS HB2 H 1 2.75 0.03 . 2 . . . . . . . . 5173 1 189 . 1 1 32 32 CYS HB3 H 1 3.45 0.03 . 2 . . . . . . . . 5173 1 190 . 1 1 33 33 GLU H H 1 8.41 0.03 . 1 . . . . . . . . 5173 1 191 . 1 1 33 33 GLU HA H 1 4.35 0.03 . 1 . . . . . . . . 5173 1 192 . 1 1 33 33 GLU HB2 H 1 1.88 0.03 . 4 . . . . . . . . 5173 1 193 . 1 1 33 33 GLU HB3 H 1 2.22 0.03 . 4 . . . . . . . . 5173 1 194 . 1 1 33 33 GLU HG2 H 1 2.33 0.03 . 4 . . . . . . . . 5173 1 195 . 1 1 33 33 GLU HG3 H 1 2.57 0.03 . 4 . . . . . . . . 5173 1 196 . 1 1 34 34 VAL H H 1 8.33 0.03 . 1 . . . . . . . . 5173 1 197 . 1 1 34 34 VAL HA H 1 3.71 0.03 . 1 . . . . . . . . 5173 1 198 . 1 1 34 34 VAL HB H 1 1.96 0.03 . 1 . . . . . . . . 5173 1 199 . 1 1 34 34 VAL HG11 H 1 1.05 0.03 . 2 . . . . . . . . 5173 1 200 . 1 1 34 34 VAL HG12 H 1 1.05 0.03 . 2 . . . . . . . . 5173 1 201 . 1 1 34 34 VAL HG13 H 1 1.05 0.03 . 2 . . . . . . . . 5173 1 202 . 1 1 34 34 VAL HG21 H 1 0.86 0.03 . 2 . . . . . . . . 5173 1 203 . 1 1 34 34 VAL HG22 H 1 0.86 0.03 . 2 . . . . . . . . 5173 1 204 . 1 1 34 34 VAL HG23 H 1 0.86 0.03 . 2 . . . . . . . . 5173 1 205 . 1 1 35 35 GLY H H 1 8.66 0.03 . 1 . . . . . . . . 5173 1 206 . 1 1 35 35 GLY HA2 H 1 3.79 0.03 . 2 . . . . . . . . 5173 1 207 . 1 1 35 35 GLY HA3 H 1 4.58 0.03 . 2 . . . . . . . . 5173 1 208 . 1 1 36 36 TYR H H 1 8.05 0.03 . 1 . . . . . . . . 5173 1 209 . 1 1 36 36 TYR HA H 1 5.58 0.03 . 1 . . . . . . . . 5173 1 210 . 1 1 36 36 TYR HB2 H 1 2.99 0.03 . 2 . . . . . . . . 5173 1 211 . 1 1 36 36 TYR HB3 H 1 2.74 0.03 . 2 . . . . . . . . 5173 1 212 . 1 1 36 36 TYR HD1 H 1 6.68 0.03 . 1 . . . . . . . . 5173 1 213 . 1 1 36 36 TYR HD2 H 1 6.68 0.03 . 1 . . . . . . . . 5173 1 214 . 1 1 36 36 TYR HE1 H 1 6.27 0.03 . 1 . . . . . . . . 5173 1 215 . 1 1 36 36 TYR HE2 H 1 6.27 0.03 . 1 . . . . . . . . 5173 1 216 . 1 1 37 37 THR H H 1 9.26 0.03 . 1 . . . . . . . . 5173 1 217 . 1 1 37 37 THR HA H 1 4.94 0.03 . 1 . . . . . . . . 5173 1 218 . 1 1 37 37 THR HB H 1 4.14 0.03 . 1 . . . . . . . . 5173 1 219 . 1 1 37 37 THR HG21 H 1 1.11 0.03 . 1 . . . . . . . . 5173 1 220 . 1 1 37 37 THR HG22 H 1 1.11 0.03 . 1 . . . . . . . . 5173 1 221 . 1 1 37 37 THR HG23 H 1 1.11 0.03 . 1 . . . . . . . . 5173 1 222 . 1 1 38 38 GLY H H 1 8.10 0.03 . 1 . . . . . . . . 5173 1 223 . 1 1 38 38 GLY HA2 H 1 3.92 0.03 . 2 . . . . . . . . 5173 1 224 . 1 1 38 38 GLY HA3 H 1 5.10 0.03 . 2 . . . . . . . . 5173 1 225 . 1 1 39 39 VAL H H 1 9.13 0.03 . 1 . . . . . . . . 5173 1 226 . 1 1 39 39 VAL HA H 1 3.81 0.03 . 1 . . . . . . . . 5173 1 227 . 1 1 39 39 VAL HB H 1 2.11 0.03 . 1 . . . . . . . . 5173 1 228 . 1 1 39 39 VAL HG11 H 1 1.11 0.03 . 2 . . . . . . . . 5173 1 229 . 1 1 39 39 VAL HG12 H 1 1.11 0.03 . 2 . . . . . . . . 5173 1 230 . 1 1 39 39 VAL HG13 H 1 1.11 0.03 . 2 . . . . . . . . 5173 1 231 . 1 1 39 39 VAL HG21 H 1 1.05 0.03 . 2 . . . . . . . . 5173 1 232 . 1 1 39 39 VAL HG22 H 1 1.05 0.03 . 2 . . . . . . . . 5173 1 233 . 1 1 39 39 VAL HG23 H 1 1.05 0.03 . 2 . . . . . . . . 5173 1 234 . 1 1 40 40 ARG H H 1 8.26 0.03 . 1 . . . . . . . . 5173 1 235 . 1 1 40 40 ARG HA H 1 4.58 0.03 . 1 . . . . . . . . 5173 1 236 . 1 1 40 40 ARG HB2 H 1 1.13 0.03 . 2 . . . . . . . . 5173 1 237 . 1 1 40 40 ARG HB3 H 1 1.31 0.03 . 2 . . . . . . . . 5173 1 238 . 1 1 40 40 ARG HG2 H 1 0.44 0.03 . 4 . . . . . . . . 5173 1 239 . 1 1 40 40 ARG HG3 H 1 0.44 0.03 . 4 . . . . . . . . 5173 1 240 . 1 1 40 40 ARG HD2 H 1 2.83 0.03 . 4 . . . . . . . . 5173 1 241 . 1 1 40 40 ARG HD3 H 1 2.92 0.03 . 4 . . . . . . . . 5173 1 242 . 1 1 41 41 CYS H H 1 8.05 0.03 . 1 . . . . . . . . 5173 1 243 . 1 1 41 41 CYS HA H 1 3.86 0.03 . 1 . . . . . . . . 5173 1 244 . 1 1 41 41 CYS HB2 H 1 2.39 0.03 . 2 . . . . . . . . 5173 1 245 . 1 1 41 41 CYS HB3 H 1 2.92 0.03 . 2 . . . . . . . . 5173 1 246 . 1 1 42 42 GLU H H 1 9.67 0.03 . 1 . . . . . . . . 5173 1 247 . 1 1 42 42 GLU HA H 1 4.38 0.03 . 1 . . . . . . . . 5173 1 248 . 1 1 42 42 GLU HB2 H 1 1.80 0.03 . 4 . . . . . . . . 5173 1 249 . 1 1 42 42 GLU HB3 H 1 1.80 0.03 . 4 . . . . . . . . 5173 1 250 . 1 1 42 42 GLU HG2 H 1 2.04 0.03 . 4 . . . . . . . . 5173 1 251 . 1 1 42 42 GLU HG3 H 1 2.04 0.03 . 4 . . . . . . . . 5173 1 252 . 1 1 43 43 HIS H H 1 8.86 0.03 . 1 . . . . . . . . 5173 1 253 . 1 1 43 43 HIS HA H 1 5.10 0.03 . 1 . . . . . . . . 5173 1 254 . 1 1 43 43 HIS HB2 H 1 3.13 0.03 . 1 . . . . . . . . 5173 1 255 . 1 1 43 43 HIS HB3 H 1 3.13 0.03 . 1 . . . . . . . . 5173 1 256 . 1 1 43 43 HIS HD2 H 1 8.67 0.03 . 1 . . . . . . . . 5173 1 257 . 1 1 43 43 HIS HE1 H 1 7.13 0.03 . 1 . . . . . . . . 5173 1 258 . 1 1 44 44 PHE H H 1 8.83 0.03 . 1 . . . . . . . . 5173 1 259 . 1 1 44 44 PHE HA H 1 4.53 0.03 . 1 . . . . . . . . 5173 1 260 . 1 1 44 44 PHE HB2 H 1 2.68 0.03 . 2 . . . . . . . . 5173 1 261 . 1 1 44 44 PHE HB3 H 1 2.77 0.03 . 2 . . . . . . . . 5173 1 262 . 1 1 44 44 PHE HD1 H 1 6.35 0.03 . 1 . . . . . . . . 5173 1 263 . 1 1 44 44 PHE HD2 H 1 6.35 0.03 . 1 . . . . . . . . 5173 1 264 . 1 1 44 44 PHE HE1 H 1 7.04 0.03 . 3 . . . . . . . . 5173 1 265 . 1 1 44 44 PHE HE2 H 1 7.10 0.03 . 3 . . . . . . . . 5173 1 266 . 1 1 45 45 PHE H H 1 8.13 0.03 . 1 . . . . . . . . 5173 1 267 . 1 1 45 45 PHE HA H 1 4.42 0.03 . 1 . . . . . . . . 5173 1 268 . 1 1 45 45 PHE HB2 H 1 2.59 0.03 . 2 . . . . . . . . 5173 1 269 . 1 1 45 45 PHE HB3 H 1 3.00 0.03 . 2 . . . . . . . . 5173 1 270 . 1 1 45 45 PHE HD1 H 1 6.91 0.03 . 1 . . . . . . . . 5173 1 271 . 1 1 45 45 PHE HD2 H 1 6.91 0.03 . 1 . . . . . . . . 5173 1 272 . 1 1 45 45 PHE HE1 H 1 7.15 0.03 . 1 . . . . . . . . 5173 1 273 . 1 1 45 45 PHE HE2 H 1 7.15 0.03 . 1 . . . . . . . . 5173 1 274 . 1 1 46 46 LEU H H 1 6.19 0.03 . 1 . . . . . . . . 5173 1 275 . 1 1 46 46 LEU HA H 1 4.01 0.03 . 1 . . . . . . . . 5173 1 276 . 1 1 46 46 LEU HB2 H 1 1.09 0.03 . 2 . . . . . . . . 5173 1 277 . 1 1 46 46 LEU HB3 H 1 1.31 0.03 . 2 . . . . . . . . 5173 1 278 . 1 1 46 46 LEU HG H 1 0.88 0.03 . 4 . . . . . . . . 5173 1 279 . 1 1 46 46 LEU HD11 H 1 0.65 0.03 . 4 . . . . . . . . 5173 1 280 . 1 1 46 46 LEU HD12 H 1 0.65 0.03 . 4 . . . . . . . . 5173 1 281 . 1 1 46 46 LEU HD13 H 1 0.65 0.03 . 4 . . . . . . . . 5173 1 282 . 1 1 46 46 LEU HD21 H 1 0.65 0.03 . 4 . . . . . . . . 5173 1 283 . 1 1 46 46 LEU HD22 H 1 0.65 0.03 . 4 . . . . . . . . 5173 1 284 . 1 1 46 46 LEU HD23 H 1 0.65 0.03 . 4 . . . . . . . . 5173 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 15 5173 1 1 14 5173 1 1 13 5173 1 1 12 5173 1 1 11 5173 1 1 10 5173 1 1 9 5173 1 1 8 5173 1 2 31 5173 1 2 30 5173 1 2 29 5173 1 2 28 5173 1 2 27 5173 1 2 26 5173 1 2 25 5173 1 2 24 5173 1 3 53 5173 1 3 52 5173 1 3 51 5173 1 3 50 5173 1 4 83 5173 1 4 82 5173 1 4 81 5173 1 4 80 5173 1 4 79 5173 1 4 78 5173 1 4 77 5173 1 5 98 5173 1 5 97 5173 1 5 96 5173 1 5 95 5173 1 6 113 5173 1 6 112 5173 1 6 111 5173 1 6 110 5173 1 6 109 5173 1 6 108 5173 1 6 107 5173 1 6 106 5173 1 7 132 5173 1 7 131 5173 1 7 130 5173 1 7 129 5173 1 7 128 5173 1 7 127 5173 1 7 126 5173 1 8 151 5173 1 8 150 5173 1 8 149 5173 1 8 148 5173 1 9 161 5173 1 9 160 5173 1 9 159 5173 1 9 158 5173 1 10 185 5173 1 10 184 5173 1 10 183 5173 1 10 182 5173 1 11 195 5173 1 11 194 5173 1 11 193 5173 1 11 192 5173 1 12 241 5173 1 12 240 5173 1 12 239 5173 1 12 238 5173 1 13 251 5173 1 13 250 5173 1 13 249 5173 1 13 248 5173 1 14 284 5173 1 14 283 5173 1 14 282 5173 1 14 281 5173 1 14 280 5173 1 14 279 5173 1 14 278 5173 1 stop_ save_