data_25680 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25680 _Entry.Title ; FBP28 WW L453W ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-01 _Entry.Accession_date 2015-07-01 _Entry.Last_release_date 2015-10-19 _Entry.Original_release_date 2015-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Jordi Medina . . . . 25680 2 Maria Macias . J. . . 25680 3 Pau Martin-Malpartida . . . . 25680 4 Harold Scheraga . A. . . 25680 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25680 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 25680 Variants . 25680 'WW domain' . 25680 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25680 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 233 25680 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-12 2015-07-01 update BMRB 'update entry citation' 25680 1 . . 2015-10-19 2015-07-01 original author 'original release' 25680 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25678 L453D 25680 BMRB 25679 L453E 25680 BMRB 25681 E454Y 25680 BMRB 25682 T456D 25680 BMRB 25683 T456Y 25680 PDB 2N4T 'BMRB Entry Tracking System' 25680 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25680 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26483482 _Citation.Full_citation . _Citation.Title ; Preventing fibril formation of a protein by selective mutation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 112 _Citation.Journal_issue 44 _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 13549 _Citation.Page_last 13554 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gia Maisuradze . G. . . 25680 1 2 Jordi Medina . . . . 25680 1 3 Khatuna Kachlishvili . . . . 25680 1 4 Pawel Krupa . . . . 25680 1 5 Magdalena Mozolewska . . . . 25680 1 6 Pau Martin-Malpartida . . . . 25680 1 7 Luka Maisuradze . . . . 25680 1 8 Maria Macias . J. . . 25680 1 9 Harold Scheraga . A. . . 25680 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25680 _Assembly.ID 1 _Assembly.Name L453W _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 $entity A . yes native no no . . . 25680 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25680 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GATAVSEWTEYKTADGKTYY YNNRTWESTWEKPQELK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4437.812 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 428 GLY . 25680 1 2 429 ALA . 25680 1 3 430 THR . 25680 1 4 431 ALA . 25680 1 5 432 VAL . 25680 1 6 433 SER . 25680 1 7 434 GLU . 25680 1 8 435 TRP . 25680 1 9 436 THR . 25680 1 10 437 GLU . 25680 1 11 438 TYR . 25680 1 12 439 LYS . 25680 1 13 440 THR . 25680 1 14 441 ALA . 25680 1 15 442 ASP . 25680 1 16 443 GLY . 25680 1 17 444 LYS . 25680 1 18 445 THR . 25680 1 19 446 TYR . 25680 1 20 447 TYR . 25680 1 21 448 TYR . 25680 1 22 449 ASN . 25680 1 23 450 ASN . 25680 1 24 451 ARG . 25680 1 25 452 THR . 25680 1 26 453 TRP . 25680 1 27 454 GLU . 25680 1 28 455 SER . 25680 1 29 456 THR . 25680 1 30 457 TRP . 25680 1 31 458 GLU . 25680 1 32 459 LYS . 25680 1 33 460 PRO . 25680 1 34 461 GLN . 25680 1 35 462 GLU . 25680 1 36 463 LEU . 25680 1 37 464 LYS . 25680 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 25680 1 . ALA 2 2 25680 1 . THR 3 3 25680 1 . ALA 4 4 25680 1 . VAL 5 5 25680 1 . SER 6 6 25680 1 . GLU 7 7 25680 1 . TRP 8 8 25680 1 . THR 9 9 25680 1 . GLU 10 10 25680 1 . TYR 11 11 25680 1 . LYS 12 12 25680 1 . THR 13 13 25680 1 . ALA 14 14 25680 1 . ASP 15 15 25680 1 . GLY 16 16 25680 1 . LYS 17 17 25680 1 . THR 18 18 25680 1 . TYR 19 19 25680 1 . TYR 20 20 25680 1 . TYR 21 21 25680 1 . ASN 22 22 25680 1 . ASN 23 23 25680 1 . ARG 24 24 25680 1 . THR 25 25 25680 1 . TRP 26 26 25680 1 . GLU 27 27 25680 1 . SER 28 28 25680 1 . THR 29 29 25680 1 . TRP 30 30 25680 1 . GLU 31 31 25680 1 . LYS 32 32 25680 1 . PRO 33 33 25680 1 . GLN 34 34 25680 1 . GLU 35 35 25680 1 . LEU 36 36 25680 1 . LYS 37 37 25680 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 25680 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25680 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 25680 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGAT2 . . . 25680 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25680 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . . 500 1000 uM . . . . 25680 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25680 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25680 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25680 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25680 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 25680 _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 5.8 . pH 25680 1 pressure 1 . atm 25680 1 temperature 285 . K 25680 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25680 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 25680 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25680 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25680 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25680 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25680 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25680 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25680 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25680 3 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 25680 _Software.ID 4 _Software.Name CNSSOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25680 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25680 4 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 25680 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25680 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25680 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 25680 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25680 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25680 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 25680 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25680 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 25680 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25680 1 2 '2D 1H-1H NOESY' . . . 25680 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA3 H 1 3.736 0.010 . 2 . . . A 428 GLY HA3 . 25680 1 2 . 1 1 1 1 GLY H H 1 8.285 0.001 . 1 . . . A 428 GLY H1 . 25680 1 3 . 1 1 2 2 ALA H H 1 8.092 0.010 . 1 . . . A 429 ALA H . 25680 1 4 . 1 1 2 2 ALA HA H 1 4.159 0.010 . 1 . . . A 429 ALA HA . 25680 1 5 . 1 1 2 2 ALA HB1 H 1 1.176 0.010 . 1 . . . A 429 ALA HB1 . 25680 1 6 . 1 1 2 2 ALA HB2 H 1 1.176 0.010 . 1 . . . A 429 ALA HB1 . 25680 1 7 . 1 1 2 2 ALA HB3 H 1 1.176 0.010 . 1 . . . A 429 ALA HB1 . 25680 1 8 . 1 1 3 3 THR H H 1 8.044 0.010 . 1 . . . A 430 THR H . 25680 1 9 . 1 1 3 3 THR HA H 1 4.095 0.010 . 1 . . . A 430 THR HA . 25680 1 10 . 1 1 3 3 THR HB H 1 3.977 0.010 . 1 . . . A 430 THR HB . 25680 1 11 . 1 1 3 3 THR HG21 H 1 0.996 0.010 . 1 . . . A 430 THR HG21 . 25680 1 12 . 1 1 3 3 THR HG22 H 1 0.996 0.010 . 1 . . . A 430 THR HG21 . 25680 1 13 . 1 1 3 3 THR HG23 H 1 0.996 0.010 . 1 . . . A 430 THR HG21 . 25680 1 14 . 1 1 4 4 ALA H H 1 8.167 0.010 . 1 . . . A 431 ALA H . 25680 1 15 . 1 1 4 4 ALA HA H 1 4.155 0.003 . 1 . . . A 431 ALA HA . 25680 1 16 . 1 1 4 4 ALA HB1 H 1 1.180 0.010 . 1 . . . A 431 ALA HB1 . 25680 1 17 . 1 1 4 4 ALA HB2 H 1 1.180 0.010 . 1 . . . A 431 ALA HB1 . 25680 1 18 . 1 1 4 4 ALA HB3 H 1 1.180 0.010 . 1 . . . A 431 ALA HB1 . 25680 1 19 . 1 1 5 5 VAL H H 1 8.032 0.010 . 1 . . . A 432 VAL H . 25680 1 20 . 1 1 5 5 VAL HA H 1 3.900 0.010 . 1 . . . A 432 VAL HA . 25680 1 21 . 1 1 5 5 VAL HB H 1 1.852 0.010 . 1 . . . A 432 VAL HB . 25680 1 22 . 1 1 5 5 VAL HG11 H 1 1.005 0.010 . 2 . . . A 432 VAL HG11 . 25680 1 23 . 1 1 5 5 VAL HG12 H 1 1.005 0.010 . 2 . . . A 432 VAL HG11 . 25680 1 24 . 1 1 5 5 VAL HG13 H 1 1.005 0.010 . 2 . . . A 432 VAL HG11 . 25680 1 25 . 1 1 5 5 VAL HG21 H 1 0.720 0.010 . 2 . . . A 432 VAL HG21 . 25680 1 26 . 1 1 5 5 VAL HG22 H 1 0.720 0.010 . 2 . . . A 432 VAL HG21 . 25680 1 27 . 1 1 5 5 VAL HG23 H 1 0.720 0.010 . 2 . . . A 432 VAL HG21 . 25680 1 28 . 1 1 6 6 SER H H 1 8.223 0.010 . 1 . . . A 433 SER H . 25680 1 29 . 1 1 6 6 SER HA H 1 4.289 0.010 . 1 . . . A 433 SER HA . 25680 1 30 . 1 1 6 6 SER HB2 H 1 3.802 0.010 . 2 . . . A 433 SER HB2 . 25680 1 31 . 1 1 6 6 SER HB3 H 1 3.691 0.010 . 2 . . . A 433 SER HB3 . 25680 1 32 . 1 1 7 7 GLU H H 1 8.644 0.010 . 1 . . . A 434 GLU H . 25680 1 33 . 1 1 7 7 GLU HA H 1 3.965 0.010 . 1 . . . A 434 GLU HA . 25680 1 34 . 1 1 7 7 GLU HB2 H 1 1.789 0.010 . 2 . . . A 434 GLU HB2 . 25680 1 35 . 1 1 7 7 GLU HB3 H 1 1.609 0.010 . 2 . . . A 434 GLU HB3 . 25680 1 36 . 1 1 7 7 GLU HG2 H 1 1.692 0.010 . 2 . . . A 434 GLU HG2 . 25680 1 37 . 1 1 7 7 GLU HG3 H 1 1.663 0.010 . 2 . . . A 434 GLU HG3 . 25680 1 38 . 1 1 8 8 TRP H H 1 8.051 0.010 . 1 . . . A 435 TRP H . 25680 1 39 . 1 1 8 8 TRP HA H 1 5.139 0.010 . 1 . . . A 435 TRP HA . 25680 1 40 . 1 1 8 8 TRP HB2 H 1 2.895 0.010 . 2 . . . A 435 TRP HB2 . 25680 1 41 . 1 1 8 8 TRP HB3 H 1 2.733 0.010 . 2 . . . A 435 TRP HB3 . 25680 1 42 . 1 1 8 8 TRP HD1 H 1 6.978 0.010 . 1 . . . A 435 TRP HD1 . 25680 1 43 . 1 1 8 8 TRP HE1 H 1 10.051 0.010 . 1 . . . A 435 TRP HE1 . 25680 1 44 . 1 1 8 8 TRP HE3 H 1 7.102 0.010 . 1 . . . A 435 TRP HE3 . 25680 1 45 . 1 1 8 8 TRP HZ2 H 1 7.285 0.010 . 1 . . . A 435 TRP HZ2 . 25680 1 46 . 1 1 8 8 TRP HZ3 H 1 6.750 0.010 . 1 . . . A 435 TRP HZ3 . 25680 1 47 . 1 1 8 8 TRP HH2 H 1 6.871 0.010 . 1 . . . A 435 TRP HH2 . 25680 1 48 . 1 1 9 9 THR H H 1 9.331 0.010 . 1 . . . A 436 THR H . 25680 1 49 . 1 1 9 9 THR HA H 1 4.343 0.010 . 1 . . . A 436 THR HA . 25680 1 50 . 1 1 9 9 THR HB H 1 3.704 0.010 . 1 . . . A 436 THR HB . 25680 1 51 . 1 1 9 9 THR HG21 H 1 0.691 0.010 . 1 . . . A 436 THR HG21 . 25680 1 52 . 1 1 9 9 THR HG22 H 1 0.691 0.010 . 1 . . . A 436 THR HG21 . 25680 1 53 . 1 1 9 9 THR HG23 H 1 0.691 0.010 . 1 . . . A 436 THR HG21 . 25680 1 54 . 1 1 10 10 GLU H H 1 8.371 0.010 . 1 . . . A 437 GLU H . 25680 1 55 . 1 1 10 10 GLU HA H 1 4.187 0.010 . 1 . . . A 437 GLU HA . 25680 1 56 . 1 1 10 10 GLU HB2 H 1 1.615 0.010 . 2 . . . A 437 GLU HB2 . 25680 1 57 . 1 1 10 10 GLU HG2 H 1 1.608 0.010 . 2 . . . A 437 GLU HG2 . 25680 1 58 . 1 1 11 11 TYR H H 1 8.463 0.010 . 1 . . . A 438 TYR H . 25680 1 59 . 1 1 11 11 TYR HA H 1 4.367 0.010 . 1 . . . A 438 TYR HA . 25680 1 60 . 1 1 11 11 TYR HB2 H 1 2.313 0.010 . 2 . . . A 438 TYR HB2 . 25680 1 61 . 1 1 11 11 TYR HB3 H 1 1.030 0.010 . 2 . . . A 438 TYR HB3 . 25680 1 62 . 1 1 11 11 TYR HD1 H 1 6.617 0.010 . 3 . . . A 438 TYR HD1 . 25680 1 63 . 1 1 11 11 TYR HE1 H 1 6.357 0.010 . 3 . . . A 438 TYR HE1 . 25680 1 64 . 1 1 12 12 LYS H H 1 7.992 0.010 . 1 . . . A 439 LYS H . 25680 1 65 . 1 1 12 12 LYS HA H 1 5.253 0.001 . 1 . . . A 439 LYS HA . 25680 1 66 . 1 1 12 12 LYS HB2 H 1 1.482 0.010 . 2 . . . A 439 LYS HB2 . 25680 1 67 . 1 1 12 12 LYS HB3 H 1 1.419 0.010 . 2 . . . A 439 LYS HB3 . 25680 1 68 . 1 1 12 12 LYS HG2 H 1 1.330 0.010 . 2 . . . A 439 LYS HG2 . 25680 1 69 . 1 1 12 12 LYS HG3 H 1 1.148 0.010 . 2 . . . A 439 LYS HG3 . 25680 1 70 . 1 1 12 12 LYS HD2 H 1 1.266 0.010 . 2 . . . A 439 LYS HD2 . 25680 1 71 . 1 1 12 12 LYS HE2 H 1 2.657 0.010 . 2 . . . A 439 LYS HE2 . 25680 1 72 . 1 1 13 13 THR H H 1 9.072 0.010 . 1 . . . A 440 THR H . 25680 1 73 . 1 1 13 13 THR HA H 1 4.460 0.010 . 1 . . . A 440 THR HA . 25680 1 74 . 1 1 13 13 THR HB H 1 4.466 0.010 . 1 . . . A 440 THR HB . 25680 1 75 . 1 1 13 13 THR HG21 H 1 1.312 0.010 . 1 . . . A 440 THR HG21 . 25680 1 76 . 1 1 13 13 THR HG22 H 1 1.312 0.010 . 1 . . . A 440 THR HG21 . 25680 1 77 . 1 1 13 13 THR HG23 H 1 1.312 0.010 . 1 . . . A 440 THR HG21 . 25680 1 78 . 1 1 14 14 ALA H H 1 9.025 0.010 . 1 . . . A 441 ALA H . 25680 1 79 . 1 1 14 14 ALA HA H 1 3.950 0.010 . 1 . . . A 441 ALA HA . 25680 1 80 . 1 1 14 14 ALA HB1 H 1 1.251 0.010 . 1 . . . A 441 ALA HB1 . 25680 1 81 . 1 1 14 14 ALA HB2 H 1 1.251 0.010 . 1 . . . A 441 ALA HB1 . 25680 1 82 . 1 1 14 14 ALA HB3 H 1 1.251 0.010 . 1 . . . A 441 ALA HB1 . 25680 1 83 . 1 1 15 15 ASP H H 1 7.874 0.010 . 1 . . . A 442 ASP H . 25680 1 84 . 1 1 15 15 ASP HA H 1 4.459 0.010 . 1 . . . A 442 ASP HA . 25680 1 85 . 1 1 15 15 ASP HB2 H 1 2.624 0.010 . 2 . . . A 442 ASP HB2 . 25680 1 86 . 1 1 15 15 ASP HB3 H 1 2.440 0.010 . 2 . . . A 442 ASP HB3 . 25680 1 87 . 1 1 16 16 GLY H H 1 7.818 0.010 . 1 . . . A 443 GLY H . 25680 1 88 . 1 1 16 16 GLY HA2 H 1 3.441 0.010 . 2 . . . A 443 GLY HA2 . 25680 1 89 . 1 1 16 16 GLY HA3 H 1 3.982 0.010 . 2 . . . A 443 GLY HA3 . 25680 1 90 . 1 1 17 17 LYS H H 1 7.716 0.010 . 1 . . . A 444 LYS H . 25680 1 91 . 1 1 17 17 LYS HA H 1 4.350 0.010 . 1 . . . A 444 LYS HA . 25680 1 92 . 1 1 17 17 LYS HB2 H 1 2.111 0.010 . 2 . . . A 444 LYS HB2 . 25680 1 93 . 1 1 17 17 LYS HB3 H 1 1.784 0.010 . 2 . . . A 444 LYS HB3 . 25680 1 94 . 1 1 17 17 LYS HG2 H 1 1.139 0.010 . 2 . . . A 444 LYS HG2 . 25680 1 95 . 1 1 17 17 LYS HG3 H 1 1.094 0.010 . 2 . . . A 444 LYS HG3 . 25680 1 96 . 1 1 17 17 LYS HD2 H 1 1.888 0.010 . 2 . . . A 444 LYS HD2 . 25680 1 97 . 1 1 17 17 LYS HE2 H 1 3.411 0.005 . 2 . . . A 444 LYS HE2 . 25680 1 98 . 1 1 18 18 THR H H 1 8.526 0.010 . 1 . . . A 445 THR H . 25680 1 99 . 1 1 18 18 THR HA H 1 4.781 0.003 . 1 . . . A 445 THR HA . 25680 1 100 . 1 1 18 18 THR HB H 1 3.714 0.010 . 1 . . . A 445 THR HB . 25680 1 101 . 1 1 18 18 THR HG21 H 1 0.679 0.001 . 1 . . . A 445 THR HG21 . 25680 1 102 . 1 1 18 18 THR HG22 H 1 0.679 0.001 . 1 . . . A 445 THR HG21 . 25680 1 103 . 1 1 18 18 THR HG23 H 1 0.679 0.001 . 1 . . . A 445 THR HG21 . 25680 1 104 . 1 1 19 19 TYR H H 1 8.551 0.002 . 1 . . . A 446 TYR H . 25680 1 105 . 1 1 19 19 TYR HA H 1 4.501 0.010 . 1 . . . A 446 TYR HA . 25680 1 106 . 1 1 19 19 TYR HB2 H 1 2.138 0.010 . 2 . . . A 446 TYR HB2 . 25680 1 107 . 1 1 19 19 TYR HB3 H 1 2.041 0.010 . 2 . . . A 446 TYR HB3 . 25680 1 108 . 1 1 19 19 TYR HD2 H 1 6.515 0.010 . 3 . . . A 446 TYR HD2 . 25680 1 109 . 1 1 19 19 TYR HE2 H 1 6.170 0.010 . 3 . . . A 446 TYR HE2 . 25680 1 110 . 1 1 20 20 TYR H H 1 8.668 0.010 . 1 . . . A 447 TYR H . 25680 1 111 . 1 1 20 20 TYR HA H 1 4.970 0.010 . 1 . . . A 447 TYR HA . 25680 1 112 . 1 1 20 20 TYR HB2 H 1 2.480 0.010 . 2 . . . A 447 TYR HB2 . 25680 1 113 . 1 1 20 20 TYR HB3 H 1 2.441 0.010 . 2 . . . A 447 TYR HB3 . 25680 1 114 . 1 1 20 20 TYR HD1 H 1 6.494 0.010 . 3 . . . A 447 TYR HD1 . 25680 1 115 . 1 1 20 20 TYR HD2 H 1 6.490 0.010 . 3 . . . A 447 TYR HD2 . 25680 1 116 . 1 1 20 20 TYR HE1 H 1 6.433 0.010 . 3 . . . A 447 TYR HE1 . 25680 1 117 . 1 1 21 21 TYR H H 1 9.188 0.001 . 1 . . . A 448 TYR H . 25680 1 118 . 1 1 21 21 TYR HA H 1 5.408 0.010 . 1 . . . A 448 TYR HA . 25680 1 119 . 1 1 21 21 TYR HB2 H 1 2.713 0.010 . 2 . . . A 448 TYR HB2 . 25680 1 120 . 1 1 21 21 TYR HB3 H 1 2.696 0.010 . 2 . . . A 448 TYR HB3 . 25680 1 121 . 1 1 21 21 TYR HD1 H 1 6.801 0.010 . 3 . . . A 448 TYR HD1 . 25680 1 122 . 1 1 21 21 TYR HE1 H 1 6.456 0.010 . 3 . . . A 448 TYR HE1 . 25680 1 123 . 1 1 22 22 ASN H H 1 8.112 0.001 . 1 . . . A 449 ASN H . 25680 1 124 . 1 1 22 22 ASN HA H 1 4.042 0.010 . 1 . . . A 449 ASN HA . 25680 1 125 . 1 1 22 22 ASN HB2 H 1 2.154 0.010 . 2 . . . A 449 ASN HB2 . 25680 1 126 . 1 1 22 22 ASN HB3 H 1 0.125 0.010 . 2 . . . A 449 ASN HB3 . 25680 1 127 . 1 1 22 22 ASN HD21 H 1 6.975 0.010 . 2 . . . A 449 ASN HD21 . 25680 1 128 . 1 1 22 22 ASN HD22 H 1 4.316 0.010 . 2 . . . A 449 ASN HD22 . 25680 1 129 . 1 1 23 23 ASN H H 1 8.382 0.001 . 1 . . . A 450 ASN H . 25680 1 130 . 1 1 23 23 ASN HA H 1 3.968 0.010 . 1 . . . A 450 ASN HA . 25680 1 131 . 1 1 23 23 ASN HB2 H 1 2.565 0.010 . 2 . . . A 450 ASN HB2 . 25680 1 132 . 1 1 23 23 ASN HB3 H 1 2.517 0.010 . 2 . . . A 450 ASN HB3 . 25680 1 133 . 1 1 23 23 ASN HD21 H 1 7.149 0.010 . 2 . . . A 450 ASN HD21 . 25680 1 134 . 1 1 23 23 ASN HD22 H 1 7.061 0.010 . 2 . . . A 450 ASN HD22 . 25680 1 135 . 1 1 24 24 ARG H H 1 8.316 0.010 . 1 . . . A 451 ARG H . 25680 1 136 . 1 1 24 24 ARG HA H 1 3.975 0.010 . 1 . . . A 451 ARG HA . 25680 1 137 . 1 1 24 24 ARG HB2 H 1 1.601 0.010 . 2 . . . A 451 ARG HB2 . 25680 1 138 . 1 1 24 24 ARG HB3 H 1 1.333 0.010 . 2 . . . A 451 ARG HB3 . 25680 1 139 . 1 1 24 24 ARG HG2 H 1 1.154 0.010 . 2 . . . A 451 ARG HG2 . 25680 1 140 . 1 1 24 24 ARG HG3 H 1 0.961 0.010 . 2 . . . A 451 ARG HG3 . 25680 1 141 . 1 1 24 24 ARG HD2 H 1 2.948 0.010 . 2 . . . A 451 ARG HD2 . 25680 1 142 . 1 1 24 24 ARG HD3 H 1 2.727 0.010 . 2 . . . A 451 ARG HD3 . 25680 1 143 . 1 1 24 24 ARG HE H 1 7.702 0.010 . 1 . . . A 451 ARG HE . 25680 1 144 . 1 1 24 24 ARG HH21 H 1 6.521 0.010 . 2 . . . A 451 ARG HH21 . 25680 1 145 . 1 1 25 25 THR H H 1 7.579 0.010 . 1 . . . A 452 THR H . 25680 1 146 . 1 1 25 25 THR HA H 1 3.464 0.010 . 1 . . . A 452 THR HA . 25680 1 147 . 1 1 25 25 THR HB H 1 3.897 0.010 . 1 . . . A 452 THR HB . 25680 1 148 . 1 1 25 25 THR HG21 H 1 0.608 0.010 . 1 . . . A 452 THR HG21 . 25680 1 149 . 1 1 25 25 THR HG22 H 1 0.608 0.010 . 1 . . . A 452 THR HG21 . 25680 1 150 . 1 1 25 25 THR HG23 H 1 0.608 0.010 . 1 . . . A 452 THR HG21 . 25680 1 151 . 1 1 26 26 TRP H H 1 7.654 0.010 . 1 . . . A 453 TRP H . 25680 1 152 . 1 1 26 26 TRP HA H 1 4.065 0.001 . 1 . . . A 453 TRP HA . 25680 1 153 . 1 1 26 26 TRP HB2 H 1 3.458 0.010 . 2 . . . A 453 TRP HB2 . 25680 1 154 . 1 1 26 26 TRP HB3 H 1 3.276 0.010 . 2 . . . A 453 TRP HB3 . 25680 1 155 . 1 1 26 26 TRP HD1 H 1 6.714 0.010 . 1 . . . A 453 TRP HD1 . 25680 1 156 . 1 1 26 26 TRP HE1 H 1 9.435 0.004 . 1 . . . A 453 TRP HE1 . 25680 1 157 . 1 1 26 26 TRP HE3 H 1 7.271 0.010 . 1 . . . A 453 TRP HE3 . 25680 1 158 . 1 1 26 26 TRP HZ2 H 1 7.132 0.001 . 1 . . . A 453 TRP HZ2 . 25680 1 159 . 1 1 26 26 TRP HZ3 H 1 6.787 0.033 . 1 . . . A 453 TRP HZ3 . 25680 1 160 . 1 1 27 27 GLU H H 1 7.109 0.010 . 1 . . . A 454 GLU H . 25680 1 161 . 1 1 27 27 GLU HA H 1 4.170 0.010 . 1 . . . A 454 GLU HA . 25680 1 162 . 1 1 27 27 GLU HB2 H 1 2.058 0.010 . 2 . . . A 454 GLU HB2 . 25680 1 163 . 1 1 27 27 GLU HB3 H 1 1.923 0.010 . 2 . . . A 454 GLU HB3 . 25680 1 164 . 1 1 27 27 GLU HG2 H 1 1.708 0.010 . 2 . . . A 454 GLU HG2 . 25680 1 165 . 1 1 27 27 GLU HG3 H 1 1.564 0.010 . 2 . . . A 454 GLU HG3 . 25680 1 166 . 1 1 28 28 SER H H 1 8.288 0.010 . 1 . . . A 455 SER H . 25680 1 167 . 1 1 28 28 SER HA H 1 5.831 0.010 . 1 . . . A 455 SER HA . 25680 1 168 . 1 1 28 28 SER HB2 H 1 3.409 0.010 . 2 . . . A 455 SER HB2 . 25680 1 169 . 1 1 29 29 THR H H 1 9.146 0.010 . 1 . . . A 456 THR H . 25680 1 170 . 1 1 29 29 THR HA H 1 4.624 0.010 . 1 . . . A 456 THR HA . 25680 1 171 . 1 1 29 29 THR HB H 1 4.069 0.010 . 1 . . . A 456 THR HB . 25680 1 172 . 1 1 29 29 THR HG21 H 1 0.958 0.010 . 1 . . . A 456 THR HG21 . 25680 1 173 . 1 1 29 29 THR HG22 H 1 0.958 0.010 . 1 . . . A 456 THR HG21 . 25680 1 174 . 1 1 29 29 THR HG23 H 1 0.958 0.010 . 1 . . . A 456 THR HG21 . 25680 1 175 . 1 1 30 30 TRP H H 1 8.307 0.010 . 1 . . . A 457 TRP H . 25680 1 176 . 1 1 30 30 TRP HA H 1 4.796 0.010 . 1 . . . A 457 TRP HA . 25680 1 177 . 1 1 30 30 TRP HB2 H 1 3.428 0.010 . 2 . . . A 457 TRP HB2 . 25680 1 178 . 1 1 30 30 TRP HB3 H 1 2.977 0.010 . 2 . . . A 457 TRP HB3 . 25680 1 179 . 1 1 30 30 TRP HD1 H 1 7.164 0.010 . 1 . . . A 457 TRP HD1 . 25680 1 180 . 1 1 30 30 TRP HE1 H 1 9.831 0.010 . 1 . . . A 457 TRP HE1 . 25680 1 181 . 1 1 30 30 TRP HE3 H 1 7.845 0.010 . 1 . . . A 457 TRP HE3 . 25680 1 182 . 1 1 30 30 TRP HZ2 H 1 7.042 0.010 . 1 . . . A 457 TRP HZ2 . 25680 1 183 . 1 1 30 30 TRP HZ3 H 1 6.706 0.010 . 1 . . . A 457 TRP HZ3 . 25680 1 184 . 1 1 30 30 TRP HH2 H 1 6.810 0.001 . 1 . . . A 457 TRP HH2 . 25680 1 185 . 1 1 31 31 GLU H H 1 8.001 0.010 . 1 . . . A 458 GLU H . 25680 1 186 . 1 1 31 31 GLU HA H 1 4.174 0.010 . 1 . . . A 458 GLU HA . 25680 1 187 . 1 1 31 31 GLU HB2 H 1 1.589 0.010 . 2 . . . A 458 GLU HB2 . 25680 1 188 . 1 1 31 31 GLU HB3 H 1 1.514 0.010 . 2 . . . A 458 GLU HB3 . 25680 1 189 . 1 1 31 31 GLU HG2 H 1 1.885 0.010 . 2 . . . A 458 GLU HG2 . 25680 1 190 . 1 1 32 32 LYS H H 1 8.203 0.010 . 1 . . . A 459 LYS H . 25680 1 191 . 1 1 32 32 LYS HA H 1 2.523 0.010 . 1 . . . A 459 LYS HA . 25680 1 192 . 1 1 32 32 LYS HB2 H 1 1.241 0.010 . 2 . . . A 459 LYS HB2 . 25680 1 193 . 1 1 32 32 LYS HB3 H 1 1.156 0.010 . 2 . . . A 459 LYS HB3 . 25680 1 194 . 1 1 32 32 LYS HG2 H 1 0.829 0.010 . 2 . . . A 459 LYS HG2 . 25680 1 195 . 1 1 32 32 LYS HG3 H 1 0.367 0.010 . 2 . . . A 459 LYS HG3 . 25680 1 196 . 1 1 32 32 LYS HE2 H 1 2.606 0.010 . 2 . . . A 459 LYS HE2 . 25680 1 197 . 1 1 33 33 PRO HA H 1 3.703 0.010 . 1 . . . A 460 PRO HA . 25680 1 198 . 1 1 33 33 PRO HB2 H 1 1.177 0.010 . 2 . . . A 460 PRO HB2 . 25680 1 199 . 1 1 33 33 PRO HB3 H 1 0.842 0.010 . 2 . . . A 460 PRO HB3 . 25680 1 200 . 1 1 33 33 PRO HG2 H 1 -0.061 0.010 . 2 . . . A 460 PRO HG2 . 25680 1 201 . 1 1 33 33 PRO HG3 H 1 -0.117 0.010 . 2 . . . A 460 PRO HG3 . 25680 1 202 . 1 1 33 33 PRO HD2 H 1 2.435 0.010 . 2 . . . A 460 PRO HD2 . 25680 1 203 . 1 1 33 33 PRO HD3 H 1 1.894 0.010 . 2 . . . A 460 PRO HD3 . 25680 1 204 . 1 1 34 34 GLN H H 1 8.340 0.010 . 1 . . . A 461 GLN H . 25680 1 205 . 1 1 34 34 GLN HA H 1 3.575 0.010 . 1 . . . A 461 GLN HA . 25680 1 206 . 1 1 34 34 GLN HB2 H 1 1.800 0.010 . 2 . . . A 461 GLN HB2 . 25680 1 207 . 1 1 34 34 GLN HB3 H 1 1.739 0.010 . 2 . . . A 461 GLN HB3 . 25680 1 208 . 1 1 34 34 GLN HG2 H 1 2.139 0.010 . 2 . . . A 461 GLN HG2 . 25680 1 209 . 1 1 34 34 GLN HE21 H 1 7.398 0.010 . 2 . . . A 461 GLN HE21 . 25680 1 210 . 1 1 34 34 GLN HE22 H 1 6.696 0.010 . 2 . . . A 461 GLN HE22 . 25680 1 211 . 1 1 35 35 GLU H H 1 8.860 0.010 . 1 . . . A 462 GLU H . 25680 1 212 . 1 1 35 35 GLU HA H 1 3.936 0.010 . 1 . . . A 462 GLU HA . 25680 1 213 . 1 1 35 35 GLU HB2 H 1 1.843 0.010 . 2 . . . A 462 GLU HB2 . 25680 1 214 . 1 1 35 35 GLU HB3 H 1 1.779 0.010 . 2 . . . A 462 GLU HB3 . 25680 1 215 . 1 1 35 35 GLU HG2 H 1 2.086 0.010 . 2 . . . A 462 GLU HG2 . 25680 1 216 . 1 1 36 36 LEU H H 1 7.395 0.010 . 1 . . . A 463 LEU H . 25680 1 217 . 1 1 36 36 LEU HA H 1 4.196 0.010 . 1 . . . A 463 LEU HA . 25680 1 218 . 1 1 36 36 LEU HB2 H 1 1.137 0.010 . 2 . . . A 463 LEU HB2 . 25680 1 219 . 1 1 36 36 LEU HB3 H 1 1.072 0.010 . 2 . . . A 463 LEU HB3 . 25680 1 220 . 1 1 36 36 LEU HG H 1 1.383 0.010 . 1 . . . A 463 LEU HG . 25680 1 221 . 1 1 36 36 LEU HD11 H 1 0.653 0.010 . 2 . . . A 463 LEU HD11 . 25680 1 222 . 1 1 36 36 LEU HD12 H 1 0.653 0.010 . 2 . . . A 463 LEU HD11 . 25680 1 223 . 1 1 36 36 LEU HD13 H 1 0.653 0.010 . 2 . . . A 463 LEU HD11 . 25680 1 224 . 1 1 36 36 LEU HD21 H 1 0.561 0.010 . 2 . . . A 463 LEU HD21 . 25680 1 225 . 1 1 36 36 LEU HD22 H 1 0.561 0.010 . 2 . . . A 463 LEU HD21 . 25680 1 226 . 1 1 36 36 LEU HD23 H 1 0.561 0.010 . 2 . . . A 463 LEU HD21 . 25680 1 227 . 1 1 37 37 LYS H H 1 7.444 0.010 . 1 . . . A 464 LYS H . 25680 1 228 . 1 1 37 37 LYS HA H 1 3.756 0.010 . 1 . . . A 464 LYS HA . 25680 1 229 . 1 1 37 37 LYS HB2 H 1 1.584 0.010 . 2 . . . A 464 LYS HB2 . 25680 1 230 . 1 1 37 37 LYS HB3 H 1 1.491 0.010 . 2 . . . A 464 LYS HB3 . 25680 1 231 . 1 1 37 37 LYS HG2 H 1 1.168 0.010 . 2 . . . A 464 LYS HG2 . 25680 1 232 . 1 1 37 37 LYS HG3 H 1 1.030 0.003 . 2 . . . A 464 LYS HG3 . 25680 1 233 . 1 1 37 37 LYS HD2 H 1 1.370 0.006 . 2 . . . A 464 LYS HD2 . 25680 1 stop_ save_