data_30378 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30378 _Entry.Title ; Structure of a new ShKT peptide from the sea anemone Oulactis sp. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-10 _Entry.Accession_date 2017-12-10 _Entry.Last_release_date 2017-12-21 _Entry.Original_release_date 2017-12-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 B. Krishnarjuna B. . . . 30378 2 R. Norton R. S. . . 30378 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BgK-like fold' . 30378 'NMR spectroscopy' . 30378 OspTx2b . 30378 'VENOM PEPTIDE' . 30378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 39 30378 '1H chemical shifts' 218 30378 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 . . 2019-05-08 2017-12-10 update BMRB 'update entry citation' 30378 1 . . 2018-05-24 2017-12-10 original author 'original release' 30378 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BUC 'BMRB Entry Tracking System' 30378 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30378 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29772211 _Citation.Full_citation . _Citation.Title ; Synthesis, folding, structure and activity of a predicted peptide from the sea anemone Oulactis sp. with an ShKT fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full 'Toxicon : official journal of the International Society on Toxinology' _Citation.Journal_volume 150 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-3150 _Citation.Journal_CSD 0353 _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 50 _Citation.Page_last 59 _Citation.Year 2018 _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 Bankala Krishnarjuna B. . . . 30378 1 2 Jessica Villegas-Moreno J. . . . 30378 1 3 Michela Mitchell M. L. . . 30378 1 4 Agota Csoti A. . . . 30378 1 5 Steve Peigneur S. . . . 30378 1 6 Carlos Amero C. . . . 30378 1 7 Michael Pennington M. W. . . 30378 1 8 Jan Tytgat J. . . . 30378 1 9 Gyorgy Panyi G. . . . 30378 1 10 Raymond Norton R. S. . . 30378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30378 _Assembly.ID 1 _Assembly.Name OspTx2b _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 . _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 1 $entity_1 A A yes . . . . . . 30378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30378 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ACKDNLPAATCSNVKANNNC SSEKYKTNCAKTCGEC ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3790.266 _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 . ALA . 30378 1 2 . CYS . 30378 1 3 . LYS . 30378 1 4 . ASP . 30378 1 5 . ASN . 30378 1 6 . LEU . 30378 1 7 . PRO . 30378 1 8 . ALA . 30378 1 9 . ALA . 30378 1 10 . THR . 30378 1 11 . CYS . 30378 1 12 . SER . 30378 1 13 . ASN . 30378 1 14 . VAL . 30378 1 15 . LYS . 30378 1 16 . ALA . 30378 1 17 . ASN . 30378 1 18 . ASN . 30378 1 19 . ASN . 30378 1 20 . CYS . 30378 1 21 . SER . 30378 1 22 . SER . 30378 1 23 . GLU . 30378 1 24 . LYS . 30378 1 25 . TYR . 30378 1 26 . LYS . 30378 1 27 . THR . 30378 1 28 . ASN . 30378 1 29 . CYS . 30378 1 30 . ALA . 30378 1 31 . LYS . 30378 1 32 . THR . 30378 1 33 . CYS . 30378 1 34 . GLY . 30378 1 35 . GLU . 30378 1 36 . CYS . 30378 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 . ALA 1 1 30378 1 . CYS 2 2 30378 1 . LYS 3 3 30378 1 . ASP 4 4 30378 1 . ASN 5 5 30378 1 . LEU 6 6 30378 1 . PRO 7 7 30378 1 . ALA 8 8 30378 1 . ALA 9 9 30378 1 . THR 10 10 30378 1 . CYS 11 11 30378 1 . SER 12 12 30378 1 . ASN 13 13 30378 1 . VAL 14 14 30378 1 . LYS 15 15 30378 1 . ALA 16 16 30378 1 . ASN 17 17 30378 1 . ASN 18 18 30378 1 . ASN 19 19 30378 1 . CYS 20 20 30378 1 . SER 21 21 30378 1 . SER 22 22 30378 1 . GLU 23 23 30378 1 . LYS 24 24 30378 1 . TYR 25 25 30378 1 . LYS 26 26 30378 1 . THR 27 27 30378 1 . ASN 28 28 30378 1 . CYS 29 29 30378 1 . ALA 30 30 30378 1 . LYS 31 31 30378 1 . THR 32 32 30378 1 . CYS 33 33 30378 1 . GLY 34 34 30378 1 . GLU 35 35 30378 1 . CYS 36 36 30378 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 30378 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 308031 organism . Oulactis 'sea anemones' . . Eukaryota Metazoa Oulactis . . . . . . . . . . . . . . 30378 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 30378 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30378 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30378 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM peptide, 90% H2O/10% D2O' _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 peptide 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30378 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 30378 _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 3.8 . pH 30378 1 pressure 1 . atm 30378 1 temperature 293 . K 30378 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30378 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30378 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30378 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30378 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30378 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30378 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30378 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30378 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30378 3 'peak picking' 30378 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30378 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30378 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30378 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30378 _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 30378 _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_1 Bruker Avance . 600 . . . 30378 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 30378 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30378 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30378 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30378 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30378 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30378 _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 C 13 dioxane 'methylene protons' . . . . ppm 3.75 external indirect 0.251449531 . . . . . 30378 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 external direct 1 . . . . . 30378 1 N 15 dioxane 'methylene protons' . . . . ppm 3.75 external indirect 0.101329118 . . . . . 30378 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30378 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 30378 1 2 '2D 1H-1H TOCSY' . . . 30378 1 3 '2D 1H-1H NOESY' . . . 30378 1 4 '2D 1H-15N HSQC' . . . 30378 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.063 0.000 . 1 . . . . A 1 ALA HA . 30378 1 2 . 1 1 1 1 ALA HB1 H 1 1.481 0.000 . 1 . . . . A 1 ALA HB1 . 30378 1 3 . 1 1 1 1 ALA HB2 H 1 1.481 0.000 . 1 . . . . A 1 ALA HB2 . 30378 1 4 . 1 1 1 1 ALA HB3 H 1 1.481 0.000 . 1 . . . . A 1 ALA HB3 . 30378 1 5 . 1 1 2 2 CYS H H 1 8.868 0.002 . 1 . . . . A 2 CYS H . 30378 1 6 . 1 1 2 2 CYS HA H 1 4.892 0.000 . 1 . . . . A 2 CYS HA . 30378 1 7 . 1 1 2 2 CYS HB2 H 1 2.847 0.001 . 2 . . . . A 2 CYS HB2 . 30378 1 8 . 1 1 2 2 CYS HB3 H 1 3.052 0.001 . 2 . . . . A 2 CYS HB3 . 30378 1 9 . 1 1 2 2 CYS N N 15 120.538 0.000 . 1 . . . . A 2 CYS N . 30378 1 10 . 1 1 3 3 LYS H H 1 8.690 0.002 . 1 . . . . A 3 LYS H . 30378 1 11 . 1 1 3 3 LYS HA H 1 4.607 0.001 . 1 . . . . A 3 LYS HA . 30378 1 12 . 1 1 3 3 LYS HB2 H 1 1.801 0.000 . 1 . . . . A 3 LYS HB2 . 30378 1 13 . 1 1 3 3 LYS HB3 H 1 1.801 0.000 . 1 . . . . A 3 LYS HB3 . 30378 1 14 . 1 1 3 3 LYS HG2 H 1 1.392 0.001 . 2 . . . . A 3 LYS HG2 . 30378 1 15 . 1 1 3 3 LYS HG3 H 1 1.148 0.001 . 2 . . . . A 3 LYS HG3 . 30378 1 16 . 1 1 3 3 LYS HD2 H 1 1.639 0.000 . 1 . . . . A 3 LYS HD2 . 30378 1 17 . 1 1 3 3 LYS HD3 H 1 1.639 0.000 . 1 . . . . A 3 LYS HD3 . 30378 1 18 . 1 1 3 3 LYS HE2 H 1 3.020 0.000 . 1 . . . . A 3 LYS HE2 . 30378 1 19 . 1 1 3 3 LYS HE3 H 1 3.020 0.000 . 1 . . . . A 3 LYS HE3 . 30378 1 20 . 1 1 3 3 LYS N N 15 125.457 0.000 . 1 . . . . A 3 LYS N . 30378 1 21 . 1 1 4 4 ASP H H 1 8.816 0.002 . 1 . . . . A 4 ASP H . 30378 1 22 . 1 1 4 4 ASP HA H 1 4.889 0.000 . 1 . . . . A 4 ASP HA . 30378 1 23 . 1 1 4 4 ASP HB2 H 1 3.217 0.000 . 2 . . . . A 4 ASP HB2 . 30378 1 24 . 1 1 4 4 ASP HB3 H 1 2.713 0.000 . 2 . . . . A 4 ASP HB3 . 30378 1 25 . 1 1 4 4 ASP N N 15 121.646 0.000 . 1 . . . . A 4 ASP N . 30378 1 26 . 1 1 5 5 ASN H H 1 8.559 0.001 . 1 . . . . A 5 ASN H . 30378 1 27 . 1 1 5 5 ASN HA H 1 4.867 0.000 . 1 . . . . A 5 ASN HA . 30378 1 28 . 1 1 5 5 ASN HB2 H 1 2.972 0.001 . 2 . . . . A 5 ASN HB2 . 30378 1 29 . 1 1 5 5 ASN HB3 H 1 3.096 0.001 . 2 . . . . A 5 ASN HB3 . 30378 1 30 . 1 1 5 5 ASN HD21 H 1 7.725 0.001 . 1 . . . . A 5 ASN HD21 . 30378 1 31 . 1 1 5 5 ASN HD22 H 1 7.025 0.001 . 1 . . . . A 5 ASN HD22 . 30378 1 32 . 1 1 5 5 ASN N N 15 121.459 0.000 . 1 . . . . A 5 ASN N . 30378 1 33 . 1 1 5 5 ASN ND2 N 15 111.317 0.001 . 1 . . . . A 5 ASN ND2 . 30378 1 34 . 1 1 6 6 LEU H H 1 7.430 0.001 . 1 . . . . A 6 LEU H . 30378 1 35 . 1 1 6 6 LEU HA H 1 4.792 0.001 . 1 . . . . A 6 LEU HA . 30378 1 36 . 1 1 6 6 LEU HB2 H 1 1.835 0.002 . 2 . . . . A 6 LEU HB2 . 30378 1 37 . 1 1 6 6 LEU HB3 H 1 1.455 0.001 . 2 . . . . A 6 LEU HB3 . 30378 1 38 . 1 1 6 6 LEU HG H 1 1.709 0.002 . 1 . . . . A 6 LEU HG . 30378 1 39 . 1 1 6 6 LEU HD11 H 1 1.060 0.002 . 2 . . . . A 6 LEU HD11 . 30378 1 40 . 1 1 6 6 LEU HD12 H 1 1.060 0.002 . 2 . . . . A 6 LEU HD12 . 30378 1 41 . 1 1 6 6 LEU HD13 H 1 1.060 0.002 . 2 . . . . A 6 LEU HD13 . 30378 1 42 . 1 1 6 6 LEU HD21 H 1 1.089 0.002 . 2 . . . . A 6 LEU HD21 . 30378 1 43 . 1 1 6 6 LEU HD22 H 1 1.089 0.002 . 2 . . . . A 6 LEU HD22 . 30378 1 44 . 1 1 6 6 LEU HD23 H 1 1.089 0.002 . 2 . . . . A 6 LEU HD23 . 30378 1 45 . 1 1 6 6 LEU N N 15 120.926 0.000 . 1 . . . . A 6 LEU N . 30378 1 46 . 1 1 7 7 PRO HA H 1 4.408 0.001 . 1 . . . . A 7 PRO HA . 30378 1 47 . 1 1 7 7 PRO HB2 H 1 1.913 0.001 . 2 . . . . A 7 PRO HB2 . 30378 1 48 . 1 1 7 7 PRO HB3 H 1 2.544 0.000 . 2 . . . . A 7 PRO HB3 . 30378 1 49 . 1 1 7 7 PRO HG2 H 1 2.072 0.002 . 2 . . . . A 7 PRO HG2 . 30378 1 50 . 1 1 7 7 PRO HG3 H 1 2.153 0.002 . 2 . . . . A 7 PRO HG3 . 30378 1 51 . 1 1 7 7 PRO HD2 H 1 3.536 0.002 . 2 . . . . A 7 PRO HD2 . 30378 1 52 . 1 1 7 7 PRO HD3 H 1 3.936 0.002 . 2 . . . . A 7 PRO HD3 . 30378 1 53 . 1 1 8 8 ALA H H 1 8.731 0.001 . 1 . . . . A 8 ALA H . 30378 1 54 . 1 1 8 8 ALA HA H 1 4.145 0.001 . 1 . . . . A 8 ALA HA . 30378 1 55 . 1 1 8 8 ALA HB1 H 1 1.466 0.000 . 1 . . . . A 8 ALA HB1 . 30378 1 56 . 1 1 8 8 ALA HB2 H 1 1.466 0.000 . 1 . . . . A 8 ALA HB2 . 30378 1 57 . 1 1 8 8 ALA HB3 H 1 1.466 0.000 . 1 . . . . A 8 ALA HB3 . 30378 1 58 . 1 1 8 8 ALA N N 15 127.447 0.000 . 1 . . . . A 8 ALA N . 30378 1 59 . 1 1 9 9 ALA H H 1 9.035 0.002 . 1 . . . . A 9 ALA H . 30378 1 60 . 1 1 9 9 ALA HA H 1 4.133 0.002 . 1 . . . . A 9 ALA HA . 30378 1 61 . 1 1 9 9 ALA HB1 H 1 1.427 0.001 . 1 . . . . A 9 ALA HB1 . 30378 1 62 . 1 1 9 9 ALA HB2 H 1 1.427 0.001 . 1 . . . . A 9 ALA HB2 . 30378 1 63 . 1 1 9 9 ALA HB3 H 1 1.427 0.001 . 1 . . . . A 9 ALA HB3 . 30378 1 64 . 1 1 9 9 ALA N N 15 118.677 0.000 . 1 . . . . A 9 ALA N . 30378 1 65 . 1 1 10 10 THR H H 1 7.198 0.002 . 1 . . . . A 10 THR H . 30378 1 66 . 1 1 10 10 THR HA H 1 4.048 0.002 . 1 . . . . A 10 THR HA . 30378 1 67 . 1 1 10 10 THR HB H 1 4.311 0.001 . 1 . . . . A 10 THR HB . 30378 1 68 . 1 1 10 10 THR HG21 H 1 1.222 0.001 . 1 . . . . A 10 THR HG21 . 30378 1 69 . 1 1 10 10 THR HG22 H 1 1.222 0.001 . 1 . . . . A 10 THR HG22 . 30378 1 70 . 1 1 10 10 THR HG23 H 1 1.222 0.001 . 1 . . . . A 10 THR HG23 . 30378 1 71 . 1 1 10 10 THR N N 15 114.457 0.000 . 1 . . . . A 10 THR N . 30378 1 72 . 1 1 11 11 CYS H H 1 8.230 0.002 . 1 . . . . A 11 CYS H . 30378 1 73 . 1 1 11 11 CYS HA H 1 4.424 0.002 . 1 . . . . A 11 CYS HA . 30378 1 74 . 1 1 11 11 CYS HB2 H 1 2.709 0.000 . 2 . . . . A 11 CYS HB2 . 30378 1 75 . 1 1 11 11 CYS HB3 H 1 2.761 0.001 . 2 . . . . A 11 CYS HB3 . 30378 1 76 . 1 1 11 11 CYS N N 15 118.821 0.000 . 1 . . . . A 11 CYS N . 30378 1 77 . 1 1 12 12 SER H H 1 9.106 0.002 . 1 . . . . A 12 SER H . 30378 1 78 . 1 1 12 12 SER HA H 1 4.071 0.001 . 1 . . . . A 12 SER HA . 30378 1 79 . 1 1 12 12 SER HB2 H 1 3.933 0.001 . 1 . . . . A 12 SER HB2 . 30378 1 80 . 1 1 12 12 SER HB3 H 1 3.933 0.001 . 1 . . . . A 12 SER HB3 . 30378 1 81 . 1 1 12 12 SER N N 15 117.075 0.000 . 1 . . . . A 12 SER N . 30378 1 82 . 1 1 13 13 ASN H H 1 7.305 0.002 . 1 . . . . A 13 ASN H . 30378 1 83 . 1 1 13 13 ASN HA H 1 4.461 0.001 . 1 . . . . A 13 ASN HA . 30378 1 84 . 1 1 13 13 ASN HB2 H 1 2.878 0.002 . 1 . . . . A 13 ASN HB2 . 30378 1 85 . 1 1 13 13 ASN HB3 H 1 2.878 0.002 . 1 . . . . A 13 ASN HB3 . 30378 1 86 . 1 1 13 13 ASN HD21 H 1 7.694 0.002 . 1 . . . . A 13 ASN HD21 . 30378 1 87 . 1 1 13 13 ASN HD22 H 1 6.989 0.002 . 1 . . . . A 13 ASN HD22 . 30378 1 88 . 1 1 13 13 ASN N N 15 121.967 0.000 . 1 . . . . A 13 ASN N . 30378 1 89 . 1 1 13 13 ASN ND2 N 15 113.218 0.016 . 1 . . . . A 13 ASN ND2 . 30378 1 90 . 1 1 14 14 VAL H H 1 7.883 0.001 . 1 . . . . A 14 VAL H . 30378 1 91 . 1 1 14 14 VAL HA H 1 3.509 0.002 . 1 . . . . A 14 VAL HA . 30378 1 92 . 1 1 14 14 VAL HB H 1 2.106 0.002 . 1 . . . . A 14 VAL HB . 30378 1 93 . 1 1 14 14 VAL HG11 H 1 0.227 0.001 . 2 . . . . A 14 VAL HG11 . 30378 1 94 . 1 1 14 14 VAL HG12 H 1 0.227 0.001 . 2 . . . . A 14 VAL HG12 . 30378 1 95 . 1 1 14 14 VAL HG13 H 1 0.227 0.001 . 2 . . . . A 14 VAL HG13 . 30378 1 96 . 1 1 14 14 VAL HG21 H 1 0.342 0.002 . 2 . . . . A 14 VAL HG21 . 30378 1 97 . 1 1 14 14 VAL HG22 H 1 0.342 0.002 . 2 . . . . A 14 VAL HG22 . 30378 1 98 . 1 1 14 14 VAL HG23 H 1 0.342 0.002 . 2 . . . . A 14 VAL HG23 . 30378 1 99 . 1 1 14 14 VAL N N 15 121.811 0.000 . 1 . . . . A 14 VAL N . 30378 1 100 . 1 1 15 15 LYS H H 1 7.805 0.002 . 1 . . . . A 15 LYS H . 30378 1 101 . 1 1 15 15 LYS HA H 1 4.184 0.003 . 1 . . . . A 15 LYS HA . 30378 1 102 . 1 1 15 15 LYS HB2 H 1 1.912 0.002 . 1 . . . . A 15 LYS HB2 . 30378 1 103 . 1 1 15 15 LYS HB3 H 1 1.912 0.002 . 1 . . . . A 15 LYS HB3 . 30378 1 104 . 1 1 15 15 LYS HG2 H 1 1.536 0.000 . 2 . . . . A 15 LYS HG2 . 30378 1 105 . 1 1 15 15 LYS HG3 H 1 1.387 0.001 . 2 . . . . A 15 LYS HG3 . 30378 1 106 . 1 1 15 15 LYS HD2 H 1 1.747 0.001 . 2 . . . . A 15 LYS HD2 . 30378 1 107 . 1 1 15 15 LYS HD3 H 1 1.613 0.006 . 2 . . . . A 15 LYS HD3 . 30378 1 108 . 1 1 15 15 LYS HE2 H 1 3.025 0.001 . 1 . . . . A 15 LYS HE2 . 30378 1 109 . 1 1 15 15 LYS HE3 H 1 3.025 0.001 . 1 . . . . A 15 LYS HE3 . 30378 1 110 . 1 1 15 15 LYS N N 15 120.048 0.000 . 1 . . . . A 15 LYS N . 30378 1 111 . 1 1 16 16 ALA H H 1 8.129 0.001 . 1 . . . . A 16 ALA H . 30378 1 112 . 1 1 16 16 ALA HA H 1 4.136 0.001 . 1 . . . . A 16 ALA HA . 30378 1 113 . 1 1 16 16 ALA HB1 H 1 1.489 0.001 . 1 . . . . A 16 ALA HB1 . 30378 1 114 . 1 1 16 16 ALA HB2 H 1 1.489 0.001 . 1 . . . . A 16 ALA HB2 . 30378 1 115 . 1 1 16 16 ALA HB3 H 1 1.489 0.001 . 1 . . . . A 16 ALA HB3 . 30378 1 116 . 1 1 16 16 ALA N N 15 122.610 0.000 . 1 . . . . A 16 ALA N . 30378 1 117 . 1 1 17 17 ASN H H 1 7.591 0.001 . 1 . . . . A 17 ASN H . 30378 1 118 . 1 1 17 17 ASN HA H 1 4.752 0.000 . 1 . . . . A 17 ASN HA . 30378 1 119 . 1 1 17 17 ASN HB2 H 1 2.575 0.001 . 1 . . . . A 17 ASN HB2 . 30378 1 120 . 1 1 17 17 ASN HB3 H 1 2.941 0.001 . 1 . . . . A 17 ASN HB3 . 30378 1 121 . 1 1 17 17 ASN HD21 H 1 7.389 0.001 . 1 . . . . A 17 ASN HD21 . 30378 1 122 . 1 1 17 17 ASN HD22 H 1 6.931 0.002 . 1 . . . . A 17 ASN HD22 . 30378 1 123 . 1 1 17 17 ASN N N 15 113.962 0.000 . 1 . . . . A 17 ASN N . 30378 1 124 . 1 1 17 17 ASN ND2 N 15 114.049 0.010 . 1 . . . . A 17 ASN ND2 . 30378 1 125 . 1 1 18 18 ASN H H 1 7.942 0.002 . 1 . . . . A 18 ASN H . 30378 1 126 . 1 1 18 18 ASN HA H 1 4.760 0.001 . 1 . . . . A 18 ASN HA . 30378 1 127 . 1 1 18 18 ASN HB2 H 1 3.185 0.001 . 2 . . . . A 18 ASN HB2 . 30378 1 128 . 1 1 18 18 ASN HB3 H 1 2.789 0.001 . 2 . . . . A 18 ASN HB3 . 30378 1 129 . 1 1 18 18 ASN HD21 H 1 7.671 0.002 . 1 . . . . A 18 ASN HD21 . 30378 1 130 . 1 1 18 18 ASN HD22 H 1 6.900 0.001 . 1 . . . . A 18 ASN HD22 . 30378 1 131 . 1 1 18 18 ASN N N 15 113.517 0.000 . 1 . . . . A 18 ASN N . 30378 1 132 . 1 1 18 18 ASN ND2 N 15 113.100 0.011 . 1 . . . . A 18 ASN ND2 . 30378 1 133 . 1 1 19 19 ASN H H 1 8.269 0.001 . 1 . . . . A 19 ASN H . 30378 1 134 . 1 1 19 19 ASN HA H 1 5.407 0.001 . 1 . . . . A 19 ASN HA . 30378 1 135 . 1 1 19 19 ASN HB2 H 1 2.402 0.002 . 1 . . . . A 19 ASN HB2 . 30378 1 136 . 1 1 19 19 ASN HB3 H 1 3.155 0.003 . 1 . . . . A 19 ASN HB3 . 30378 1 137 . 1 1 19 19 ASN HD21 H 1 7.344 0.002 . 1 . . . . A 19 ASN HD21 . 30378 1 138 . 1 1 19 19 ASN HD22 H 1 7.030 0.001 . 1 . . . . A 19 ASN HD22 . 30378 1 139 . 1 1 19 19 ASN N N 15 113.672 0.000 . 1 . . . . A 19 ASN N . 30378 1 140 . 1 1 19 19 ASN ND2 N 15 111.043 0.001 . 1 . . . . A 19 ASN ND2 . 30378 1 141 . 1 1 20 20 CYS H H 1 8.325 0.003 . 1 . . . . A 20 CYS H . 30378 1 142 . 1 1 20 20 CYS HA H 1 4.219 0.002 . 1 . . . . A 20 CYS HA . 30378 1 143 . 1 1 20 20 CYS HB2 H 1 3.183 0.001 . 1 . . . . A 20 CYS HB2 . 30378 1 144 . 1 1 20 20 CYS HB3 H 1 3.004 0.001 . 1 . . . . A 20 CYS HB3 . 30378 1 145 . 1 1 20 20 CYS N N 15 117.575 0.000 . 1 . . . . A 20 CYS N . 30378 1 146 . 1 1 21 21 SER H H 1 7.898 0.001 . 1 . . . . A 21 SER H . 30378 1 147 . 1 1 21 21 SER HA H 1 4.309 0.001 . 1 . . . . A 21 SER HA . 30378 1 148 . 1 1 21 21 SER HB2 H 1 3.999 0.002 . 2 . . . . A 21 SER HB2 . 30378 1 149 . 1 1 21 21 SER HB3 H 1 3.886 0.001 . 2 . . . . A 21 SER HB3 . 30378 1 150 . 1 1 21 21 SER N N 15 109.772 0.000 . 1 . . . . A 21 SER N . 30378 1 151 . 1 1 22 22 SER H H 1 7.480 0.001 . 1 . . . . A 22 SER H . 30378 1 152 . 1 1 22 22 SER HA H 1 4.483 0.002 . 1 . . . . A 22 SER HA . 30378 1 153 . 1 1 22 22 SER HB2 H 1 4.217 0.002 . 2 . . . . A 22 SER HB2 . 30378 1 154 . 1 1 22 22 SER HB3 H 1 4.116 0.002 . 2 . . . . A 22 SER HB3 . 30378 1 155 . 1 1 22 22 SER N N 15 117.425 0.000 . 1 . . . . A 22 SER N . 30378 1 156 . 1 1 23 23 GLU H H 1 9.256 0.002 . 1 . . . . A 23 GLU H . 30378 1 157 . 1 1 23 23 GLU HA H 1 3.938 0.000 . 1 . . . . A 23 GLU HA . 30378 1 158 . 1 1 23 23 GLU HB2 H 1 2.113 0.001 . 2 . . . . A 23 GLU HB2 . 30378 1 159 . 1 1 23 23 GLU HB3 H 1 2.051 0.001 . 2 . . . . A 23 GLU HB3 . 30378 1 160 . 1 1 23 23 GLU HG2 H 1 2.427 0.000 . 1 . . . . A 23 GLU HG2 . 30378 1 161 . 1 1 23 23 GLU HG3 H 1 2.427 0.000 . 1 . . . . A 23 GLU HG3 . 30378 1 162 . 1 1 23 23 GLU N N 15 127.935 0.000 . 1 . . . . A 23 GLU N . 30378 1 163 . 1 1 24 24 LYS H H 1 8.275 0.001 . 1 . . . . A 24 LYS H . 30378 1 164 . 1 1 24 24 LYS HA H 1 3.932 0.002 . 1 . . . . A 24 LYS HA . 30378 1 165 . 1 1 24 24 LYS HB2 H 1 1.094 0.001 . 2 . . . . A 24 LYS HB2 . 30378 1 166 . 1 1 24 24 LYS HB3 H 1 1.470 0.000 . 2 . . . . A 24 LYS HB3 . 30378 1 167 . 1 1 24 24 LYS HG2 H 1 0.654 0.001 . 2 . . . . A 24 LYS HG2 . 30378 1 168 . 1 1 24 24 LYS HG3 H 1 0.813 0.003 . 2 . . . . A 24 LYS HG3 . 30378 1 169 . 1 1 24 24 LYS HD2 H 1 1.362 0.000 . 1 . . . . A 24 LYS HD2 . 30378 1 170 . 1 1 24 24 LYS HD3 H 1 1.362 0.000 . 1 . . . . A 24 LYS HD3 . 30378 1 171 . 1 1 24 24 LYS HE2 H 1 2.749 0.001 . 1 . . . . A 24 LYS HE2 . 30378 1 172 . 1 1 24 24 LYS HE3 H 1 2.749 0.001 . 1 . . . . A 24 LYS HE3 . 30378 1 173 . 1 1 24 24 LYS N N 15 117.132 0.000 . 1 . . . . A 24 LYS N . 30378 1 174 . 1 1 25 25 TYR H H 1 7.189 0.002 . 1 . . . . A 25 TYR H . 30378 1 175 . 1 1 25 25 TYR HA H 1 4.629 0.001 . 1 . . . . A 25 TYR HA . 30378 1 176 . 1 1 25 25 TYR HB2 H 1 2.884 0.003 . 2 . . . . A 25 TYR HB2 . 30378 1 177 . 1 1 25 25 TYR HB3 H 1 3.013 0.001 . 2 . . . . A 25 TYR HB3 . 30378 1 178 . 1 1 25 25 TYR HD1 H 1 7.104 0.001 . 1 . . . . A 25 TYR HD1 . 30378 1 179 . 1 1 25 25 TYR HD2 H 1 7.104 0.001 . 1 . . . . A 25 TYR HD2 . 30378 1 180 . 1 1 25 25 TYR HE1 H 1 6.712 0.001 . 1 . . . . A 25 TYR HE1 . 30378 1 181 . 1 1 25 25 TYR HE2 H 1 6.712 0.001 . 1 . . . . A 25 TYR HE2 . 30378 1 182 . 1 1 25 25 TYR N N 15 116.964 0.000 . 1 . . . . A 25 TYR N . 30378 1 183 . 1 1 26 26 LYS H H 1 8.541 0.002 . 1 . . . . A 26 LYS H . 30378 1 184 . 1 1 26 26 LYS HA H 1 3.959 0.000 . 1 . . . . A 26 LYS HA . 30378 1 185 . 1 1 26 26 LYS HB2 H 1 1.761 0.004 . 2 . . . . A 26 LYS HB2 . 30378 1 186 . 1 1 26 26 LYS HB3 H 1 1.895 0.000 . 2 . . . . A 26 LYS HB3 . 30378 1 187 . 1 1 26 26 LYS HG2 H 1 1.514 0.000 . 2 . . . . A 26 LYS HG2 . 30378 1 188 . 1 1 26 26 LYS HG3 H 1 1.354 0.000 . 2 . . . . A 26 LYS HG3 . 30378 1 189 . 1 1 26 26 LYS HD2 H 1 1.571 0.003 . 1 . . . . A 26 LYS HD2 . 30378 1 190 . 1 1 26 26 LYS HD3 H 1 1.571 0.003 . 1 . . . . A 26 LYS HD3 . 30378 1 191 . 1 1 26 26 LYS HE2 H 1 2.900 0.000 . 1 . . . . A 26 LYS HE2 . 30378 1 192 . 1 1 26 26 LYS HE3 H 1 2.900 0.000 . 1 . . . . A 26 LYS HE3 . 30378 1 193 . 1 1 26 26 LYS N N 15 122.762 0.000 . 1 . . . . A 26 LYS N . 30378 1 194 . 1 1 27 27 THR H H 1 7.770 0.001 . 1 . . . . A 27 THR H . 30378 1 195 . 1 1 27 27 THR HA H 1 4.239 0.002 . 1 . . . . A 27 THR HA . 30378 1 196 . 1 1 27 27 THR HB H 1 4.154 0.001 . 1 . . . . A 27 THR HB . 30378 1 197 . 1 1 27 27 THR HG21 H 1 1.192 0.001 . 1 . . . . A 27 THR HG21 . 30378 1 198 . 1 1 27 27 THR HG22 H 1 1.192 0.001 . 1 . . . . A 27 THR HG22 . 30378 1 199 . 1 1 27 27 THR HG23 H 1 1.192 0.001 . 1 . . . . A 27 THR HG23 . 30378 1 200 . 1 1 27 27 THR N N 15 117.082 0.000 . 1 . . . . A 27 THR N . 30378 1 201 . 1 1 28 28 ASN H H 1 7.772 0.001 . 1 . . . . A 28 ASN H . 30378 1 202 . 1 1 28 28 ASN HA H 1 5.151 0.001 . 1 . . . . A 28 ASN HA . 30378 1 203 . 1 1 28 28 ASN HB2 H 1 2.834 0.001 . 1 . . . . A 28 ASN HB2 . 30378 1 204 . 1 1 28 28 ASN HB3 H 1 2.986 0.002 . 1 . . . . A 28 ASN HB3 . 30378 1 205 . 1 1 28 28 ASN HD21 H 1 7.564 0.002 . 1 . . . . A 28 ASN HD21 . 30378 1 206 . 1 1 28 28 ASN HD22 H 1 7.366 0.000 . 1 . . . . A 28 ASN HD22 . 30378 1 207 . 1 1 28 28 ASN ND2 N 15 115.698 0.003 . 1 . . . . A 28 ASN ND2 . 30378 1 208 . 1 1 29 29 CYS H H 1 8.434 0.003 . 1 . . . . A 29 CYS H . 30378 1 209 . 1 1 29 29 CYS HA H 1 5.423 0.002 . 1 . . . . A 29 CYS HA . 30378 1 210 . 1 1 29 29 CYS HB2 H 1 2.898 0.002 . 1 . . . . A 29 CYS HB2 . 30378 1 211 . 1 1 29 29 CYS HB3 H 1 3.291 0.001 . 1 . . . . A 29 CYS HB3 . 30378 1 212 . 1 1 29 29 CYS N N 15 122.719 0.000 . 1 . . . . A 29 CYS N . 30378 1 213 . 1 1 30 30 ALA H H 1 8.983 0.001 . 1 . . . . A 30 ALA H . 30378 1 214 . 1 1 30 30 ALA HA H 1 3.886 0.002 . 1 . . . . A 30 ALA HA . 30378 1 215 . 1 1 30 30 ALA HB1 H 1 1.471 0.002 . 1 . . . . A 30 ALA HB1 . 30378 1 216 . 1 1 30 30 ALA HB2 H 1 1.471 0.002 . 1 . . . . A 30 ALA HB2 . 30378 1 217 . 1 1 30 30 ALA HB3 H 1 1.471 0.002 . 1 . . . . A 30 ALA HB3 . 30378 1 218 . 1 1 30 30 ALA N N 15 122.755 0.000 . 1 . . . . A 30 ALA N . 30378 1 219 . 1 1 31 31 LYS H H 1 7.467 0.002 . 1 . . . . A 31 LYS H . 30378 1 220 . 1 1 31 31 LYS HA H 1 4.107 0.000 . 1 . . . . A 31 LYS HA . 30378 1 221 . 1 1 31 31 LYS HB2 H 1 1.698 0.001 . 1 . . . . A 31 LYS HB2 . 30378 1 222 . 1 1 31 31 LYS HB3 H 1 1.698 0.001 . 1 . . . . A 31 LYS HB3 . 30378 1 223 . 1 1 31 31 LYS HG2 H 1 1.303 0.002 . 2 . . . . A 31 LYS HG2 . 30378 1 224 . 1 1 31 31 LYS HG3 H 1 1.334 0.001 . 2 . . . . A 31 LYS HG3 . 30378 1 225 . 1 1 31 31 LYS HD2 H 1 1.583 0.001 . 1 . . . . A 31 LYS HD2 . 30378 1 226 . 1 1 31 31 LYS HD3 H 1 1.583 0.001 . 1 . . . . A 31 LYS HD3 . 30378 1 227 . 1 1 31 31 LYS HE2 H 1 2.956 0.000 . 1 . . . . A 31 LYS HE2 . 30378 1 228 . 1 1 31 31 LYS HE3 H 1 2.956 0.000 . 1 . . . . A 31 LYS HE3 . 30378 1 229 . 1 1 31 31 LYS N N 15 116.344 0.000 . 1 . . . . A 31 LYS N . 30378 1 230 . 1 1 32 32 THR H H 1 10.619 0.003 . 1 . . . . A 32 THR H . 30378 1 231 . 1 1 32 32 THR HA H 1 3.786 0.001 . 1 . . . . A 32 THR HA . 30378 1 232 . 1 1 32 32 THR HB H 1 3.906 0.002 . 1 . . . . A 32 THR HB . 30378 1 233 . 1 1 32 32 THR HG21 H 1 1.022 0.001 . 1 . . . . A 32 THR HG21 . 30378 1 234 . 1 1 32 32 THR HG22 H 1 1.022 0.001 . 1 . . . . A 32 THR HG22 . 30378 1 235 . 1 1 32 32 THR HG23 H 1 1.022 0.001 . 1 . . . . A 32 THR HG23 . 30378 1 236 . 1 1 32 32 THR N N 15 123.901 0.000 . 1 . . . . A 32 THR N . 30378 1 237 . 1 1 33 33 CYS H H 1 8.842 0.001 . 1 . . . . A 33 CYS H . 30378 1 238 . 1 1 33 33 CYS HA H 1 4.654 0.001 . 1 . . . . A 33 CYS HA . 30378 1 239 . 1 1 33 33 CYS HB2 H 1 3.274 0.002 . 2 . . . . A 33 CYS HB2 . 30378 1 240 . 1 1 33 33 CYS HB3 H 1 3.031 0.003 . 2 . . . . A 33 CYS HB3 . 30378 1 241 . 1 1 33 33 CYS N N 15 114.000 0.000 . 1 . . . . A 33 CYS N . 30378 1 242 . 1 1 34 34 GLY H H 1 7.785 0.002 . 1 . . . . A 34 GLY H . 30378 1 243 . 1 1 34 34 GLY HA2 H 1 4.032 0.000 . 2 . . . . A 34 GLY HA2 . 30378 1 244 . 1 1 34 34 GLY HA3 H 1 4.064 0.000 . 2 . . . . A 34 GLY HA3 . 30378 1 245 . 1 1 34 34 GLY N N 15 109.395 0.000 . 1 . . . . A 34 GLY N . 30378 1 246 . 1 1 35 35 GLU H H 1 8.932 0.003 . 1 . . . . A 35 GLU H . 30378 1 247 . 1 1 35 35 GLU HA H 1 4.360 0.002 . 1 . . . . A 35 GLU HA . 30378 1 248 . 1 1 35 35 GLU HB2 H 1 1.892 0.001 . 2 . . . . A 35 GLU HB2 . 30378 1 249 . 1 1 35 35 GLU HB3 H 1 2.365 0.001 . 2 . . . . A 35 GLU HB3 . 30378 1 250 . 1 1 35 35 GLU HG2 H 1 2.306 0.001 . 2 . . . . A 35 GLU HG2 . 30378 1 251 . 1 1 35 35 GLU HG3 H 1 2.538 0.002 . 2 . . . . A 35 GLU HG3 . 30378 1 252 . 1 1 35 35 GLU N N 15 118.091 0.000 . 1 . . . . A 35 GLU N . 30378 1 253 . 1 1 36 36 CYS H H 1 7.780 0.001 . 1 . . . . A 36 CYS H . 30378 1 254 . 1 1 36 36 CYS HA H 1 4.401 0.001 . 1 . . . . A 36 CYS HA . 30378 1 255 . 1 1 36 36 CYS HB2 H 1 3.370 0.002 . 2 . . . . A 36 CYS HB2 . 30378 1 256 . 1 1 36 36 CYS HB3 H 1 3.044 0.000 . 2 . . . . A 36 CYS HB3 . 30378 1 257 . 1 1 36 36 CYS N N 15 120.098 0.000 . 1 . . . . A 36 CYS N . 30378 1 stop_ save_