data_30647 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30647 _Entry.Title ; Dg12a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-25 _Entry.Accession_date 2019-07-25 _Entry.Last_release_date 2019-07-29 _Entry.Original_release_date 2019-07-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30647 stop_ 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 A. Agwa A. J. . . 30647 2 C. Schroeder C. . . . 30647 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID assassin-fly . 30647 disulfide-rich . 30647 knottin . 30647 'ultra-stable peptide' . 30647 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30647 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 99 30647 '15N chemical shifts' 33 30647 '1H chemical shifts' 233 30647 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 . . 2020-01-17 . original BMRB . 30647 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6PX7 . 30647 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30647 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Dg12a ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Agwa A. J. . . 30647 1 2 C. Schroeder C. . . . 30647 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30647 _Assembly.ID 1 _Assembly.Name 'Venom polypeptide' _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 . . . . . . 30647 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_asym_ID_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_asym_ID_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 . 1 CYS 7 7 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30647 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 30647 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 30647 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30647 _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 ; SQEQRQCKKIGEHCYVADEC CSKRCLFYAAKCVS ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3922.558 _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 . SER . 30647 1 2 . GLN . 30647 1 3 . GLU . 30647 1 4 . GLN . 30647 1 5 . ARG . 30647 1 6 . GLN . 30647 1 7 . CYS . 30647 1 8 . LYS . 30647 1 9 . LYS . 30647 1 10 . ILE . 30647 1 11 . GLY . 30647 1 12 . GLU . 30647 1 13 . HIS . 30647 1 14 . CYS . 30647 1 15 . TYR . 30647 1 16 . VAL . 30647 1 17 . ALA . 30647 1 18 . ASP . 30647 1 19 . GLU . 30647 1 20 . CYS . 30647 1 21 . CYS . 30647 1 22 . SER . 30647 1 23 . LYS . 30647 1 24 . ARG . 30647 1 25 . CYS . 30647 1 26 . LEU . 30647 1 27 . PHE . 30647 1 28 . TYR . 30647 1 29 . ALA . 30647 1 30 . ALA . 30647 1 31 . LYS . 30647 1 32 . CYS . 30647 1 33 . VAL . 30647 1 34 . SER . 30647 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 . SER 1 1 30647 1 . GLN 2 2 30647 1 . GLU 3 3 30647 1 . GLN 4 4 30647 1 . ARG 5 5 30647 1 . GLN 6 6 30647 1 . CYS 7 7 30647 1 . LYS 8 8 30647 1 . LYS 9 9 30647 1 . ILE 10 10 30647 1 . GLY 11 11 30647 1 . GLU 12 12 30647 1 . HIS 13 13 30647 1 . CYS 14 14 30647 1 . TYR 15 15 30647 1 . VAL 16 16 30647 1 . ALA 17 17 30647 1 . ASP 18 18 30647 1 . GLU 19 19 30647 1 . CYS 20 20 30647 1 . CYS 21 21 30647 1 . SER 22 22 30647 1 . LYS 23 23 30647 1 . ARG 24 24 30647 1 . CYS 25 25 30647 1 . LEU 26 26 30647 1 . PHE 27 27 30647 1 . TYR 28 28 30647 1 . ALA 29 29 30647 1 . ALA 30 30 30647 1 . LYS 31 31 30647 1 . CYS 32 32 30647 1 . VAL 33 33 30647 1 . SER 34 34 30647 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 30647 _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 . 2488630 organism . 'Dolopus genitalis' 'Dolopus genitalis' . . Eukaryota Metazoa Dolopus genitalis . . . . . . . . . . . . . 30647 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 30647 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30647 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30647 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL Dg12a, 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 Dg12a 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30647 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 30647 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 1 . M 30647 1 pH 4 . pH 30647 1 pressure 1 . Pa 30647 1 temperature 298 . K 30647 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30647 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30647 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30647 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30647 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30647 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30647 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30647 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30647 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30647 3 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 30647 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 30647 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . . . 30647 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 30647 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30647 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30647 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30647 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30647 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30647 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 30647 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details water 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 water protons . . . . ppm 4.78 internal direct 0.25 . . . . . 30647 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 30647 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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' . . . 30647 1 2 '2D 1H-1H NOESY' . . . 30647 1 3 '2D 1H-15N HSQC' . . . 30647 1 4 '2D 1H-13C HSQC' . . . 30647 1 5 '2D 1H-1H COSY' . . . 30647 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 SER HA H 1 4.207 0.003 . . . . . . A 1 SER HA . 30647 1 2 . 1 1 1 1 SER HB2 H 1 4.021 0.001 . . . . . . A 1 SER HB2 . 30647 1 3 . 1 1 1 1 SER HB3 H 1 4.021 0.001 . . . . . . A 1 SER HB3 . 30647 1 4 . 1 1 1 1 SER CA C 13 59.796 0.011 . . . . . . A 1 SER CA . 30647 1 5 . 1 1 1 1 SER CB C 13 63.051 0.003 . . . . . . A 1 SER CB . 30647 1 6 . 1 1 2 2 GLN H H 1 8.824 0.003 . . . . . . A 2 GLN H . 30647 1 7 . 1 1 2 2 GLN HA H 1 4.438 0.001 . . . . . . A 2 GLN HA . 30647 1 8 . 1 1 2 2 GLN HB2 H 1 2.126 0.001 . . . . . . A 2 GLN HB2 . 30647 1 9 . 1 1 2 2 GLN HB3 H 1 2.023 0.001 . . . . . . A 2 GLN HB3 . 30647 1 10 . 1 1 2 2 GLN HG2 H 1 2.393 0.001 . . . . . . A 2 GLN HG2 . 30647 1 11 . 1 1 2 2 GLN HG3 H 1 2.393 0.001 . . . . . . A 2 GLN HG3 . 30647 1 12 . 1 1 2 2 GLN CA C 13 56.266 0.000 . . . . . . A 2 GLN CA . 30647 1 13 . 1 1 2 2 GLN CB C 13 29.561 0.019 . . . . . . A 2 GLN CB . 30647 1 14 . 1 1 2 2 GLN CG C 13 33.775 0.003 . . . . . . A 2 GLN CG . 30647 1 15 . 1 1 2 2 GLN N N 15 120.953 0.000 . . . . . . A 2 GLN N . 30647 1 16 . 1 1 3 3 GLU H H 1 8.556 0.001 . . . . . . A 3 GLU H . 30647 1 17 . 1 1 3 3 GLU HA H 1 4.349 0.002 . . . . . . A 3 GLU HA . 30647 1 18 . 1 1 3 3 GLU HB2 H 1 2.089 0.002 . . . . . . A 3 GLU HB2 . 30647 1 19 . 1 1 3 3 GLU HB3 H 1 1.998 0.002 . . . . . . A 3 GLU HB3 . 30647 1 20 . 1 1 3 3 GLU HG2 H 1 2.464 0.002 . . . . . . A 3 GLU HG2 . 30647 1 21 . 1 1 3 3 GLU HG3 H 1 2.464 0.002 . . . . . . A 3 GLU HG3 . 30647 1 22 . 1 1 3 3 GLU CA C 13 55.737 0.000 . . . . . . A 3 GLU CA . 30647 1 23 . 1 1 3 3 GLU CB C 13 29.062 0.013 . . . . . . A 3 GLU CB . 30647 1 24 . 1 1 3 3 GLU CG C 13 33.221 0.000 . . . . . . A 3 GLU CG . 30647 1 25 . 1 1 3 3 GLU N N 15 122.491 0.000 . . . . . . A 3 GLU N . 30647 1 26 . 1 1 4 4 GLN H H 1 8.504 0.000 . . . . . . A 4 GLN H . 30647 1 27 . 1 1 4 4 GLN HA H 1 4.359 0.001 . . . . . . A 4 GLN HA . 30647 1 28 . 1 1 4 4 GLN HB2 H 1 2.111 0.001 . . . . . . A 4 GLN HB2 . 30647 1 29 . 1 1 4 4 GLN HB3 H 1 2.004 0.001 . . . . . . A 4 GLN HB3 . 30647 1 30 . 1 1 4 4 GLN HG2 H 1 2.359 0.001 . . . . . . A 4 GLN HG2 . 30647 1 31 . 1 1 4 4 GLN HG3 H 1 2.359 0.001 . . . . . . A 4 GLN HG3 . 30647 1 32 . 1 1 4 4 GLN CA C 13 56.348 0.000 . . . . . . A 4 GLN CA . 30647 1 33 . 1 1 4 4 GLN CB C 13 29.550 0.002 . . . . . . A 4 GLN CB . 30647 1 34 . 1 1 4 4 GLN CG C 13 31.597 0.005 . . . . . . A 4 GLN CG . 30647 1 35 . 1 1 4 4 GLN N N 15 122.390 0.000 . . . . . . A 4 GLN N . 30647 1 36 . 1 1 5 5 ARG H H 1 8.443 0.004 . . . . . . A 5 ARG H . 30647 1 37 . 1 1 5 5 ARG HA H 1 4.355 0.002 . . . . . . A 5 ARG HA . 30647 1 38 . 1 1 5 5 ARG HB2 H 1 1.869 0.003 . . . . . . A 5 ARG HB2 . 30647 1 39 . 1 1 5 5 ARG HB3 H 1 1.791 0.003 . . . . . . A 5 ARG HB3 . 30647 1 40 . 1 1 5 5 ARG HG2 H 1 1.649 0.004 . . . . . . A 5 ARG HG2 . 30647 1 41 . 1 1 5 5 ARG HG3 H 1 1.649 0.004 . . . . . . A 5 ARG HG3 . 30647 1 42 . 1 1 5 5 ARG HD2 H 1 3.227 0.002 . . . . . . A 5 ARG HD2 . 30647 1 43 . 1 1 5 5 ARG HD3 H 1 3.227 0.002 . . . . . . A 5 ARG HD3 . 30647 1 44 . 1 1 5 5 ARG HE H 1 7.214 0.002 . . . . . . A 5 ARG HE . 30647 1 45 . 1 1 5 5 ARG CA C 13 56.063 0.004 . . . . . . A 5 ARG CA . 30647 1 46 . 1 1 5 5 ARG CB C 13 30.920 0.011 . . . . . . A 5 ARG CB . 30647 1 47 . 1 1 5 5 ARG CG C 13 27.161 0.003 . . . . . . A 5 ARG CG . 30647 1 48 . 1 1 5 5 ARG CD C 13 43.399 0.002 . . . . . . A 5 ARG CD . 30647 1 49 . 1 1 5 5 ARG N N 15 117.935 0.000 . . . . . . A 5 ARG N . 30647 1 50 . 1 1 6 6 GLN H H 1 8.504 0.001 . . . . . . A 6 GLN H . 30647 1 51 . 1 1 6 6 GLN HA H 1 4.479 0.002 . . . . . . A 6 GLN HA . 30647 1 52 . 1 1 6 6 GLN HB2 H 1 2.143 0.006 . . . . . . A 6 GLN HB2 . 30647 1 53 . 1 1 6 6 GLN HB3 H 1 2.014 0.001 . . . . . . A 6 GLN HB3 . 30647 1 54 . 1 1 6 6 GLN HG2 H 1 2.428 0.012 . . . . . . A 6 GLN HG2 . 30647 1 55 . 1 1 6 6 GLN HG3 H 1 2.401 0.009 . . . . . . A 6 GLN HG3 . 30647 1 56 . 1 1 6 6 GLN CA C 13 55.419 0.000 . . . . . . A 6 GLN CA . 30647 1 57 . 1 1 6 6 GLN CB C 13 29.557 0.006 . . . . . . A 6 GLN CB . 30647 1 58 . 1 1 6 6 GLN CG C 13 33.795 0.013 . . . . . . A 6 GLN CG . 30647 1 59 . 1 1 6 6 GLN N N 15 121.964 0.000 . . . . . . A 6 GLN N . 30647 1 60 . 1 1 7 7 CYS H H 1 8.336 0.003 . . . . . . A 7 CYS H . 30647 1 61 . 1 1 7 7 CYS HA H 1 4.779 0.001 . . . . . . A 7 CYS HA . 30647 1 62 . 1 1 7 7 CYS HB2 H 1 3.189 0.003 . . . . . . A 7 CYS HB2 . 30647 1 63 . 1 1 7 7 CYS HB3 H 1 3.020 0.001 . . . . . . A 7 CYS HB3 . 30647 1 64 . 1 1 7 7 CYS CA C 13 59.256 0.000 . . . . . . A 7 CYS CA . 30647 1 65 . 1 1 7 7 CYS CB C 13 41.806 0.016 . . . . . . A 7 CYS CB . 30647 1 66 . 1 1 7 7 CYS N N 15 119.096 0.000 . . . . . . A 7 CYS N . 30647 1 67 . 1 1 8 8 LYS H H 1 9.138 0.002 . . . . . . A 8 LYS H . 30647 1 68 . 1 1 8 8 LYS HA H 1 4.493 0.002 . . . . . . A 8 LYS HA . 30647 1 69 . 1 1 8 8 LYS HB2 H 1 1.982 0.001 . . . . . . A 8 LYS HB2 . 30647 1 70 . 1 1 8 8 LYS HB3 H 1 1.844 0.002 . . . . . . A 8 LYS HB3 . 30647 1 71 . 1 1 8 8 LYS HG2 H 1 1.636 0.002 . . . . . . A 8 LYS HG2 . 30647 1 72 . 1 1 8 8 LYS HG3 H 1 1.521 0.002 . . . . . . A 8 LYS HG3 . 30647 1 73 . 1 1 8 8 LYS HD2 H 1 1.736 0.001 . . . . . . A 8 LYS HD2 . 30647 1 74 . 1 1 8 8 LYS HD3 H 1 1.736 0.001 . . . . . . A 8 LYS HD3 . 30647 1 75 . 1 1 8 8 LYS HE2 H 1 3.138 0.003 . . . . . . A 8 LYS HE2 . 30647 1 76 . 1 1 8 8 LYS HE3 H 1 3.138 0.003 . . . . . . A 8 LYS HE3 . 30647 1 77 . 1 1 8 8 LYS HZ1 H 1 7.630 0.002 . . . . . . A 8 LYS HZ1 . 30647 1 78 . 1 1 8 8 LYS HZ2 H 1 7.630 0.002 . . . . . . A 8 LYS HZ2 . 30647 1 79 . 1 1 8 8 LYS HZ3 H 1 7.630 0.002 . . . . . . A 8 LYS HZ3 . 30647 1 80 . 1 1 8 8 LYS CA C 13 56.170 0.005 . . . . . . A 8 LYS CA . 30647 1 81 . 1 1 8 8 LYS CB C 13 34.452 0.006 . . . . . . A 8 LYS CB . 30647 1 82 . 1 1 8 8 LYS CG C 13 25.318 0.009 . . . . . . A 8 LYS CG . 30647 1 83 . 1 1 8 8 LYS CD C 13 29.135 0.001 . . . . . . A 8 LYS CD . 30647 1 84 . 1 1 8 8 LYS CE C 13 42.646 0.010 . . . . . . A 8 LYS CE . 30647 1 85 . 1 1 8 8 LYS N N 15 119.375 0.000 . . . . . . A 8 LYS N . 30647 1 86 . 1 1 9 9 LYS H H 1 8.671 0.003 . . . . . . A 9 LYS H . 30647 1 87 . 1 1 9 9 LYS HA H 1 4.173 0.002 . . . . . . A 9 LYS HA . 30647 1 88 . 1 1 9 9 LYS HB2 H 1 2.029 0.003 . . . . . . A 9 LYS HB2 . 30647 1 89 . 1 1 9 9 LYS HB3 H 1 1.749 0.004 . . . . . . A 9 LYS HB3 . 30647 1 90 . 1 1 9 9 LYS HG2 H 1 1.529 0.002 . . . . . . A 9 LYS HG2 . 30647 1 91 . 1 1 9 9 LYS HG3 H 1 1.529 0.002 . . . . . . A 9 LYS HG3 . 30647 1 92 . 1 1 9 9 LYS HD2 H 1 1.620 0.004 . . . . . . A 9 LYS HD2 . 30647 1 93 . 1 1 9 9 LYS HD3 H 1 1.620 0.004 . . . . . . A 9 LYS HD3 . 30647 1 94 . 1 1 9 9 LYS HE2 H 1 3.068 0.002 . . . . . . A 9 LYS HE2 . 30647 1 95 . 1 1 9 9 LYS HE3 H 1 3.068 0.002 . . . . . . A 9 LYS HE3 . 30647 1 96 . 1 1 9 9 LYS HZ1 H 1 7.573 0.002 . . . . . . A 9 LYS HZ1 . 30647 1 97 . 1 1 9 9 LYS HZ2 H 1 7.573 0.002 . . . . . . A 9 LYS HZ2 . 30647 1 98 . 1 1 9 9 LYS HZ3 H 1 7.573 0.002 . . . . . . A 9 LYS HZ3 . 30647 1 99 . 1 1 9 9 LYS CA C 13 55.707 0.002 . . . . . . A 9 LYS CA . 30647 1 100 . 1 1 9 9 LYS CB C 13 33.877 0.044 . . . . . . A 9 LYS CB . 30647 1 101 . 1 1 9 9 LYS CG C 13 25.304 0.008 . . . . . . A 9 LYS CG . 30647 1 102 . 1 1 9 9 LYS CD C 13 29.195 0.002 . . . . . . A 9 LYS CD . 30647 1 103 . 1 1 9 9 LYS CE C 13 42.146 0.001 . . . . . . A 9 LYS CE . 30647 1 104 . 1 1 9 9 LYS N N 15 124.318 0.000 . . . . . . A 9 LYS N . 30647 1 105 . 1 1 10 10 ILE H H 1 7.808 0.003 . . . . . . A 10 ILE H . 30647 1 106 . 1 1 10 10 ILE HA H 1 3.382 0.003 . . . . . . A 10 ILE HA . 30647 1 107 . 1 1 10 10 ILE HB H 1 1.781 0.003 . . . . . . A 10 ILE HB . 30647 1 108 . 1 1 10 10 ILE HG12 H 1 1.588 0.003 . . . . . . A 10 ILE HG12 . 30647 1 109 . 1 1 10 10 ILE HG13 H 1 1.113 0.004 . . . . . . A 10 ILE HG13 . 30647 1 110 . 1 1 10 10 ILE HG21 H 1 0.938 0.006 . . . . . . A 10 ILE HG21 . 30647 1 111 . 1 1 10 10 ILE HG22 H 1 0.938 0.006 . . . . . . A 10 ILE HG22 . 30647 1 112 . 1 1 10 10 ILE HG23 H 1 0.938 0.006 . . . . . . A 10 ILE HG23 . 30647 1 113 . 1 1 10 10 ILE HD11 H 1 0.828 0.003 . . . . . . A 10 ILE HD11 . 30647 1 114 . 1 1 10 10 ILE HD12 H 1 0.828 0.003 . . . . . . A 10 ILE HD12 . 30647 1 115 . 1 1 10 10 ILE HD13 H 1 0.828 0.003 . . . . . . A 10 ILE HD13 . 30647 1 116 . 1 1 10 10 ILE CA C 13 62.836 0.002 . . . . . . A 10 ILE CA . 30647 1 117 . 1 1 10 10 ILE CB C 13 37.329 0.016 . . . . . . A 10 ILE CB . 30647 1 118 . 1 1 10 10 ILE CG1 C 13 27.855 0.015 . . . . . . A 10 ILE CG1 . 30647 1 119 . 1 1 10 10 ILE CG2 C 13 17.254 0.004 . . . . . . A 10 ILE CG2 . 30647 1 120 . 1 1 10 10 ILE CD1 C 13 12.202 0.002 . . . . . . A 10 ILE CD1 . 30647 1 121 . 1 1 10 10 ILE N N 15 119.031 0.000 . . . . . . A 10 ILE N . 30647 1 122 . 1 1 11 11 GLY H H 1 8.957 0.001 . . . . . . A 11 GLY H . 30647 1 123 . 1 1 11 11 GLY HA2 H 1 3.579 0.002 . . . . . . A 11 GLY HA2 . 30647 1 124 . 1 1 11 11 GLY HA3 H 1 4.455 0.002 . . . . . . A 11 GLY HA3 . 30647 1 125 . 1 1 11 11 GLY CA C 13 45.187 0.010 . . . . . . A 11 GLY CA . 30647 1 126 . 1 1 11 11 GLY N N 15 114.148 0.000 . . . . . . A 11 GLY N . 30647 1 127 . 1 1 12 12 GLU H H 1 7.821 0.003 . . . . . . A 12 GLU H . 30647 1 128 . 1 1 12 12 GLU HA H 1 4.405 0.001 . . . . . . A 12 GLU HA . 30647 1 129 . 1 1 12 12 GLU HB2 H 1 2.254 0.002 . . . . . . A 12 GLU HB2 . 30647 1 130 . 1 1 12 12 GLU HB3 H 1 2.169 0.003 . . . . . . A 12 GLU HB3 . 30647 1 131 . 1 1 12 12 GLU HG2 H 1 2.395 0.001 . . . . . . A 12 GLU HG2 . 30647 1 132 . 1 1 12 12 GLU HG3 H 1 2.309 0.003 . . . . . . A 12 GLU HG3 . 30647 1 133 . 1 1 12 12 GLU CA C 13 56.116 0.000 . . . . . . A 12 GLU CA . 30647 1 134 . 1 1 12 12 GLU CB C 13 30.664 0.005 . . . . . . A 12 GLU CB . 30647 1 135 . 1 1 12 12 GLU CG C 13 36.623 0.001 . . . . . . A 12 GLU CG . 30647 1 136 . 1 1 12 12 GLU N N 15 118.179 0.000 . . . . . . A 12 GLU N . 30647 1 137 . 1 1 13 13 HIS H H 1 8.595 0.002 . . . . . . A 13 HIS H . 30647 1 138 . 1 1 13 13 HIS HA H 1 5.023 0.004 . . . . . . A 13 HIS HA . 30647 1 139 . 1 1 13 13 HIS HB2 H 1 3.316 0.003 . . . . . . A 13 HIS HB2 . 30647 1 140 . 1 1 13 13 HIS HB3 H 1 2.997 0.002 . . . . . . A 13 HIS HB3 . 30647 1 141 . 1 1 13 13 HIS HD2 H 1 7.415 0.003 . . . . . . A 13 HIS HD2 . 30647 1 142 . 1 1 13 13 HIS HE1 H 1 7.265 0.002 . . . . . . A 13 HIS HE1 . 30647 1 143 . 1 1 13 13 HIS CA C 13 56.396 0.014 . . . . . . A 13 HIS CA . 30647 1 144 . 1 1 13 13 HIS CB C 13 28.843 0.011 . . . . . . A 13 HIS CB . 30647 1 145 . 1 1 13 13 HIS N N 15 118.425 0.000 . . . . . . A 13 HIS N . 30647 1 146 . 1 1 14 14 CYS H H 1 7.071 0.001 . . . . . . A 14 CYS H . 30647 1 147 . 1 1 14 14 CYS HA H 1 4.686 0.003 . . . . . . A 14 CYS HA . 30647 1 148 . 1 1 14 14 CYS HB2 H 1 2.927 0.003 . . . . . . A 14 CYS HB2 . 30647 1 149 . 1 1 14 14 CYS HB3 H 1 2.927 0.003 . . . . . . A 14 CYS HB3 . 30647 1 150 . 1 1 14 14 CYS CA C 13 53.010 0.000 . . . . . . A 14 CYS CA . 30647 1 151 . 1 1 14 14 CYS CB C 13 38.048 0.000 . . . . . . A 14 CYS CB . 30647 1 152 . 1 1 14 14 CYS N N 15 117.740 0.000 . . . . . . A 14 CYS N . 30647 1 153 . 1 1 15 15 TYR H H 1 9.282 0.001 . . . . . . A 15 TYR H . 30647 1 154 . 1 1 15 15 TYR HA H 1 4.697 0.006 . . . . . . A 15 TYR HA . 30647 1 155 . 1 1 15 15 TYR HB2 H 1 3.197 0.002 . . . . . . A 15 TYR HB2 . 30647 1 156 . 1 1 15 15 TYR HB3 H 1 2.997 0.005 . . . . . . A 15 TYR HB3 . 30647 1 157 . 1 1 15 15 TYR HD1 H 1 7.364 0.003 . . . . . . A 15 TYR HD1 . 30647 1 158 . 1 1 15 15 TYR HD2 H 1 7.364 0.003 . . . . . . A 15 TYR HD2 . 30647 1 159 . 1 1 15 15 TYR HE1 H 1 6.932 0.001 . . . . . . A 15 TYR HE1 . 30647 1 160 . 1 1 15 15 TYR HE2 H 1 6.932 0.001 . . . . . . A 15 TYR HE2 . 30647 1 161 . 1 1 15 15 TYR CA C 13 58.423 0.000 . . . . . . A 15 TYR CA . 30647 1 162 . 1 1 15 15 TYR CB C 13 40.804 0.049 . . . . . . A 15 TYR CB . 30647 1 163 . 1 1 15 15 TYR N N 15 116.503 0.000 . . . . . . A 15 TYR N . 30647 1 164 . 1 1 16 16 VAL H H 1 7.890 0.003 . . . . . . A 16 VAL H . 30647 1 165 . 1 1 16 16 VAL HA H 1 4.700 0.002 . . . . . . A 16 VAL HA . 30647 1 166 . 1 1 16 16 VAL HB H 1 2.376 0.006 . . . . . . A 16 VAL HB . 30647 1 167 . 1 1 16 16 VAL HG11 H 1 0.987 0.005 . . . . . . A 16 VAL HG11 . 30647 1 168 . 1 1 16 16 VAL HG12 H 1 0.987 0.005 . . . . . . A 16 VAL HG12 . 30647 1 169 . 1 1 16 16 VAL HG13 H 1 0.987 0.005 . . . . . . A 16 VAL HG13 . 30647 1 170 . 1 1 16 16 VAL HG21 H 1 0.921 0.004 . . . . . . A 16 VAL HG21 . 30647 1 171 . 1 1 16 16 VAL HG22 H 1 0.921 0.004 . . . . . . A 16 VAL HG22 . 30647 1 172 . 1 1 16 16 VAL HG23 H 1 0.921 0.004 . . . . . . A 16 VAL HG23 . 30647 1 173 . 1 1 16 16 VAL CA C 13 58.175 0.000 . . . . . . A 16 VAL CA . 30647 1 174 . 1 1 16 16 VAL CB C 13 35.901 0.001 . . . . . . A 16 VAL CB . 30647 1 175 . 1 1 16 16 VAL CG1 C 13 21.926 0.014 . . . . . . A 16 VAL CG1 . 30647 1 176 . 1 1 16 16 VAL CG2 C 13 22.398 0.004 . . . . . . A 16 VAL CG2 . 30647 1 177 . 1 1 16 16 VAL N N 15 112.369 0.000 . . . . . . A 16 VAL N . 30647 1 178 . 1 1 17 17 ALA H H 1 8.934 0.003 . . . . . . A 17 ALA H . 30647 1 179 . 1 1 17 17 ALA HA H 1 3.741 0.003 . . . . . . A 17 ALA HA . 30647 1 180 . 1 1 17 17 ALA HB1 H 1 1.482 0.002 . . . . . . A 17 ALA HB1 . 30647 1 181 . 1 1 17 17 ALA HB2 H 1 1.482 0.002 . . . . . . A 17 ALA HB2 . 30647 1 182 . 1 1 17 17 ALA HB3 H 1 1.482 0.002 . . . . . . A 17 ALA HB3 . 30647 1 183 . 1 1 17 17 ALA CA C 13 56.467 0.011 . . . . . . A 17 ALA CA . 30647 1 184 . 1 1 17 17 ALA CB C 13 18.599 0.002 . . . . . . A 17 ALA CB . 30647 1 185 . 1 1 17 17 ALA N N 15 125.535 0.000 . . . . . . A 17 ALA N . 30647 1 186 . 1 1 18 18 ASP H H 1 8.352 0.002 . . . . . . A 18 ASP H . 30647 1 187 . 1 1 18 18 ASP HA H 1 4.355 0.002 . . . . . . A 18 ASP HA . 30647 1 188 . 1 1 18 18 ASP HB2 H 1 2.863 0.001 . . . . . . A 18 ASP HB2 . 30647 1 189 . 1 1 18 18 ASP HB3 H 1 2.863 0.001 . . . . . . A 18 ASP HB3 . 30647 1 190 . 1 1 18 18 ASP CA C 13 55.331 0.004 . . . . . . A 18 ASP CA . 30647 1 191 . 1 1 18 18 ASP CB C 13 38.342 0.006 . . . . . . A 18 ASP CB . 30647 1 192 . 1 1 18 18 ASP N N 15 110.882 0.000 . . . . . . A 18 ASP N . 30647 1 193 . 1 1 19 19 GLU H H 1 7.437 0.003 . . . . . . A 19 GLU H . 30647 1 194 . 1 1 19 19 GLU HA H 1 4.270 0.004 . . . . . . A 19 GLU HA . 30647 1 195 . 1 1 19 19 GLU HB2 H 1 2.084 0.003 . . . . . . A 19 GLU HB2 . 30647 1 196 . 1 1 19 19 GLU HB3 H 1 2.084 0.003 . . . . . . A 19 GLU HB3 . 30647 1 197 . 1 1 19 19 GLU HG2 H 1 2.596 0.004 . . . . . . A 19 GLU HG2 . 30647 1 198 . 1 1 19 19 GLU HG3 H 1 2.355 0.005 . . . . . . A 19 GLU HG3 . 30647 1 199 . 1 1 19 19 GLU CA C 13 57.703 0.016 . . . . . . A 19 GLU CA . 30647 1 200 . 1 1 19 19 GLU CB C 13 31.691 0.006 . . . . . . A 19 GLU CB . 30647 1 201 . 1 1 19 19 GLU CG C 13 36.761 0.031 . . . . . . A 19 GLU CG . 30647 1 202 . 1 1 19 19 GLU N N 15 116.201 0.000 . . . . . . A 19 GLU N . 30647 1 203 . 1 1 20 20 CYS H H 1 7.829 0.003 . . . . . . A 20 CYS H . 30647 1 204 . 1 1 20 20 CYS HA H 1 4.931 0.003 . . . . . . A 20 CYS HA . 30647 1 205 . 1 1 20 20 CYS HB2 H 1 3.488 0.004 . . . . . . A 20 CYS HB2 . 30647 1 206 . 1 1 20 20 CYS HB3 H 1 2.676 0.002 . . . . . . A 20 CYS HB3 . 30647 1 207 . 1 1 20 20 CYS CA C 13 54.593 0.047 . . . . . . A 20 CYS CA . 30647 1 208 . 1 1 20 20 CYS CB C 13 38.579 0.023 . . . . . . A 20 CYS CB . 30647 1 209 . 1 1 20 20 CYS N N 15 118.301 0.000 . . . . . . A 20 CYS N . 30647 1 210 . 1 1 21 21 CYS H H 1 10.364 0.004 . . . . . . A 21 CYS H . 30647 1 211 . 1 1 21 21 CYS HA H 1 4.508 0.003 . . . . . . A 21 CYS HA . 30647 1 212 . 1 1 21 21 CYS HB2 H 1 3.268 0.003 . . . . . . A 21 CYS HB2 . 30647 1 213 . 1 1 21 21 CYS HB3 H 1 2.905 0.004 . . . . . . A 21 CYS HB3 . 30647 1 214 . 1 1 21 21 CYS CA C 13 57.261 0.062 . . . . . . A 21 CYS CA . 30647 1 215 . 1 1 21 21 CYS CB C 13 38.041 0.044 . . . . . . A 21 CYS CB . 30647 1 216 . 1 1 21 21 CYS N N 15 129.388 0.000 . . . . . . A 21 CYS N . 30647 1 217 . 1 1 22 22 SER H H 1 9.095 0.003 . . . . . . A 22 SER H . 30647 1 218 . 1 1 22 22 SER HA H 1 4.169 0.014 . . . . . . A 22 SER HA . 30647 1 219 . 1 1 22 22 SER HB2 H 1 4.157 0.011 . . . . . . A 22 SER HB2 . 30647 1 220 . 1 1 22 22 SER HB3 H 1 3.751 0.002 . . . . . . A 22 SER HB3 . 30647 1 221 . 1 1 22 22 SER CA C 13 58.591 0.034 . . . . . . A 22 SER CA . 30647 1 222 . 1 1 22 22 SER CB C 13 65.131 0.087 . . . . . . A 22 SER CB . 30647 1 223 . 1 1 22 22 SER N N 15 114.126 0.000 . . . . . . A 22 SER N . 30647 1 224 . 1 1 23 23 LYS H H 1 7.713 0.003 . . . . . . A 23 LYS H . 30647 1 225 . 1 1 23 23 LYS HA H 1 3.977 0.002 . . . . . . A 23 LYS HA . 30647 1 226 . 1 1 23 23 LYS HB2 H 1 2.139 0.004 . . . . . . A 23 LYS HB2 . 30647 1 227 . 1 1 23 23 LYS HB3 H 1 1.984 0.004 . . . . . . A 23 LYS HB3 . 30647 1 228 . 1 1 23 23 LYS HG2 H 1 1.460 0.003 . . . . . . A 23 LYS HG2 . 30647 1 229 . 1 1 23 23 LYS HG3 H 1 1.328 0.003 . . . . . . A 23 LYS HG3 . 30647 1 230 . 1 1 23 23 LYS HD2 H 1 1.829 0.003 . . . . . . A 23 LYS HD2 . 30647 1 231 . 1 1 23 23 LYS HD3 H 1 1.663 0.004 . . . . . . A 23 LYS HD3 . 30647 1 232 . 1 1 23 23 LYS HE2 H 1 3.054 0.004 . . . . . . A 23 LYS HE2 . 30647 1 233 . 1 1 23 23 LYS HE3 H 1 3.054 0.004 . . . . . . A 23 LYS HE3 . 30647 1 234 . 1 1 23 23 LYS HZ1 H 1 7.528 0.002 . . . . . . A 23 LYS HZ1 . 30647 1 235 . 1 1 23 23 LYS HZ2 H 1 7.528 0.002 . . . . . . A 23 LYS HZ2 . 30647 1 236 . 1 1 23 23 LYS HZ3 H 1 7.528 0.002 . . . . . . A 23 LYS HZ3 . 30647 1 237 . 1 1 23 23 LYS CA C 13 57.254 0.039 . . . . . . A 23 LYS CA . 30647 1 238 . 1 1 23 23 LYS CB C 13 29.592 0.033 . . . . . . A 23 LYS CB . 30647 1 239 . 1 1 23 23 LYS CG C 13 25.447 0.022 . . . . . . A 23 LYS CG . 30647 1 240 . 1 1 23 23 LYS CD C 13 29.020 0.012 . . . . . . A 23 LYS CD . 30647 1 241 . 1 1 23 23 LYS CE C 13 42.549 0.010 . . . . . . A 23 LYS CE . 30647 1 242 . 1 1 23 23 LYS N N 15 113.582 0.000 . . . . . . A 23 LYS N . 30647 1 243 . 1 1 24 24 ARG H H 1 8.095 0.002 . . . . . . A 24 ARG H . 30647 1 244 . 1 1 24 24 ARG HA H 1 4.438 0.003 . . . . . . A 24 ARG HA . 30647 1 245 . 1 1 24 24 ARG HB2 H 1 1.617 0.004 . . . . . . A 24 ARG HB2 . 30647 1 246 . 1 1 24 24 ARG HB3 H 1 1.507 0.004 . . . . . . A 24 ARG HB3 . 30647 1 247 . 1 1 24 24 ARG HG2 H 1 1.303 0.002 . . . . . . A 24 ARG HG2 . 30647 1 248 . 1 1 24 24 ARG HG3 H 1 1.303 0.002 . . . . . . A 24 ARG HG3 . 30647 1 249 . 1 1 24 24 ARG HD2 H 1 3.110 0.003 . . . . . . A 24 ARG HD2 . 30647 1 250 . 1 1 24 24 ARG HD3 H 1 3.110 0.003 . . . . . . A 24 ARG HD3 . 30647 1 251 . 1 1 24 24 ARG HE H 1 7.213 0.001 . . . . . . A 24 ARG HE . 30647 1 252 . 1 1 24 24 ARG CA C 13 56.074 0.002 . . . . . . A 24 ARG CA . 30647 1 253 . 1 1 24 24 ARG CB C 13 32.018 0.021 . . . . . . A 24 ARG CB . 30647 1 254 . 1 1 24 24 ARG CG C 13 27.104 0.007 . . . . . . A 24 ARG CG . 30647 1 255 . 1 1 24 24 ARG CD C 13 43.501 0.009 . . . . . . A 24 ARG CD . 30647 1 256 . 1 1 24 24 ARG N N 15 118.640 0.000 . . . . . . A 24 ARG N . 30647 1 257 . 1 1 25 25 CYS H H 1 8.064 0.005 . . . . . . A 25 CYS H . 30647 1 258 . 1 1 25 25 CYS HA H 1 4.756 0.007 . . . . . . A 25 CYS HA . 30647 1 259 . 1 1 25 25 CYS HB2 H 1 2.641 0.001 . . . . . . A 25 CYS HB2 . 30647 1 260 . 1 1 25 25 CYS HB3 H 1 2.209 0.003 . . . . . . A 25 CYS HB3 . 30647 1 261 . 1 1 25 25 CYS CA C 13 59.219 0.000 . . . . . . A 25 CYS CA . 30647 1 262 . 1 1 25 25 CYS CB C 13 42.261 0.006 . . . . . . A 25 CYS CB . 30647 1 263 . 1 1 25 25 CYS N N 15 123.342 0.000 . . . . . . A 25 CYS N . 30647 1 264 . 1 1 26 26 LEU H H 1 8.632 0.003 . . . . . . A 26 LEU H . 30647 1 265 . 1 1 26 26 LEU HA H 1 4.319 0.003 . . . . . . A 26 LEU HA . 30647 1 266 . 1 1 26 26 LEU HB2 H 1 1.945 0.002 . . . . . . A 26 LEU HB2 . 30647 1 267 . 1 1 26 26 LEU HB3 H 1 1.363 0.003 . . . . . . A 26 LEU HB3 . 30647 1 268 . 1 1 26 26 LEU HG H 1 1.196 0.002 . . . . . . A 26 LEU HG . 30647 1 269 . 1 1 26 26 LEU HD11 H 1 0.876 0.003 . . . . . . A 26 LEU HD11 . 30647 1 270 . 1 1 26 26 LEU HD12 H 1 0.876 0.003 . . . . . . A 26 LEU HD12 . 30647 1 271 . 1 1 26 26 LEU HD13 H 1 0.876 0.003 . . . . . . A 26 LEU HD13 . 30647 1 272 . 1 1 26 26 LEU HD21 H 1 0.996 0.004 . . . . . . A 26 LEU HD21 . 30647 1 273 . 1 1 26 26 LEU HD22 H 1 0.996 0.004 . . . . . . A 26 LEU HD22 . 30647 1 274 . 1 1 26 26 LEU HD23 H 1 0.996 0.004 . . . . . . A 26 LEU HD23 . 30647 1 275 . 1 1 26 26 LEU CA C 13 51.333 0.000 . . . . . . A 26 LEU CA . 30647 1 276 . 1 1 26 26 LEU CB C 13 41.646 0.004 . . . . . . A 26 LEU CB . 30647 1 277 . 1 1 26 26 LEU CG C 13 27.268 0.023 . . . . . . A 26 LEU CG . 30647 1 278 . 1 1 26 26 LEU CD1 C 13 25.476 0.001 . . . . . . A 26 LEU CD1 . 30647 1 279 . 1 1 26 26 LEU CD2 C 13 23.537 0.013 . . . . . . A 26 LEU CD2 . 30647 1 280 . 1 1 26 26 LEU N N 15 131.322 0.000 . . . . . . A 26 LEU N . 30647 1 281 . 1 1 27 27 PHE H H 1 7.785 0.002 . . . . . . A 27 PHE H . 30647 1 282 . 1 1 27 27 PHE HA H 1 4.115 0.002 . . . . . . A 27 PHE HA . 30647 1 283 . 1 1 27 27 PHE HB2 H 1 3.181 0.002 . . . . . . A 27 PHE HB2 . 30647 1 284 . 1 1 27 27 PHE HB3 H 1 3.107 0.002 . . . . . . A 27 PHE HB3 . 30647 1 285 . 1 1 27 27 PHE HD1 H 1 7.270 0.003 . . . . . . A 27 PHE HD1 . 30647 1 286 . 1 1 27 27 PHE HD2 H 1 7.270 0.003 . . . . . . A 27 PHE HD2 . 30647 1 287 . 1 1 27 27 PHE HE1 H 1 7.385 0.003 . . . . . . A 27 PHE HE1 . 30647 1 288 . 1 1 27 27 PHE HE2 H 1 7.385 0.003 . . . . . . A 27 PHE HE2 . 30647 1 289 . 1 1 27 27 PHE CA C 13 61.900 0.004 . . . . . . A 27 PHE CA . 30647 1 290 . 1 1 27 27 PHE CB C 13 38.653 0.034 . . . . . . A 27 PHE CB . 30647 1 291 . 1 1 27 27 PHE N N 15 127.891 0.000 . . . . . . A 27 PHE N . 30647 1 292 . 1 1 28 28 TYR H H 1 8.296 0.002 . . . . . . A 28 TYR H . 30647 1 293 . 1 1 28 28 TYR HA H 1 4.313 0.002 . . . . . . A 28 TYR HA . 30647 1 294 . 1 1 28 28 TYR HB2 H 1 3.220 0.002 . . . . . . A 28 TYR HB2 . 30647 1 295 . 1 1 28 28 TYR HB3 H 1 2.991 0.004 . . . . . . A 28 TYR HB3 . 30647 1 296 . 1 1 28 28 TYR HD1 H 1 7.152 0.002 . . . . . . A 28 TYR HD1 . 30647 1 297 . 1 1 28 28 TYR HD2 H 1 7.152 0.002 . . . . . . A 28 TYR HD2 . 30647 1 298 . 1 1 28 28 TYR HE1 H 1 6.903 0.003 . . . . . . A 28 TYR HE1 . 30647 1 299 . 1 1 28 28 TYR HE2 H 1 6.903 0.003 . . . . . . A 28 TYR HE2 . 30647 1 300 . 1 1 28 28 TYR CA C 13 60.382 0.018 . . . . . . A 28 TYR CA . 30647 1 301 . 1 1 28 28 TYR CB C 13 37.095 0.028 . . . . . . A 28 TYR CB . 30647 1 302 . 1 1 28 28 TYR N N 15 116.337 0.000 . . . . . . A 28 TYR N . 30647 1 303 . 1 1 29 29 ALA H H 1 6.664 0.002 . . . . . . A 29 ALA H . 30647 1 304 . 1 1 29 29 ALA HA H 1 4.326 0.002 . . . . . . A 29 ALA HA . 30647 1 305 . 1 1 29 29 ALA HB1 H 1 1.197 0.001 . . . . . . A 29 ALA HB1 . 30647 1 306 . 1 1 29 29 ALA HB2 H 1 1.197 0.001 . . . . . . A 29 ALA HB2 . 30647 1 307 . 1 1 29 29 ALA HB3 H 1 1.197 0.001 . . . . . . A 29 ALA HB3 . 30647 1 308 . 1 1 29 29 ALA CA C 13 53.698 0.001 . . . . . . A 29 ALA CA . 30647 1 309 . 1 1 29 29 ALA CB C 13 20.209 0.007 . . . . . . A 29 ALA CB . 30647 1 310 . 1 1 29 29 ALA N N 15 120.834 0.000 . . . . . . A 29 ALA N . 30647 1 311 . 1 1 30 30 ALA H H 1 8.112 0.001 . . . . . . A 30 ALA H . 30647 1 312 . 1 1 30 30 ALA HA H 1 3.781 0.003 . . . . . . A 30 ALA HA . 30647 1 313 . 1 1 30 30 ALA HB1 H 1 1.250 0.001 . . . . . . A 30 ALA HB1 . 30647 1 314 . 1 1 30 30 ALA HB2 H 1 1.250 0.001 . . . . . . A 30 ALA HB2 . 30647 1 315 . 1 1 30 30 ALA HB3 H 1 1.250 0.001 . . . . . . A 30 ALA HB3 . 30647 1 316 . 1 1 30 30 ALA CA C 13 52.413 0.000 . . . . . . A 30 ALA CA . 30647 1 317 . 1 1 30 30 ALA CB C 13 17.400 0.014 . . . . . . A 30 ALA CB . 30647 1 318 . 1 1 30 30 ALA N N 15 121.775 0.000 . . . . . . A 30 ALA N . 30647 1 319 . 1 1 31 31 LYS H H 1 6.834 0.001 . . . . . . A 31 LYS H . 30647 1 320 . 1 1 31 31 LYS HA H 1 5.188 0.003 . . . . . . A 31 LYS HA . 30647 1 321 . 1 1 31 31 LYS HB2 H 1 1.478 0.015 . . . . . . A 31 LYS HB2 . 30647 1 322 . 1 1 31 31 LYS HB3 H 1 1.289 0.003 . . . . . . A 31 LYS HB3 . 30647 1 323 . 1 1 31 31 LYS HG2 H 1 1.099 0.003 . . . . . . A 31 LYS HG2 . 30647 1 324 . 1 1 31 31 LYS HG3 H 1 1.099 0.003 . . . . . . A 31 LYS HG3 . 30647 1 325 . 1 1 31 31 LYS HD2 H 1 1.586 0.002 . . . . . . A 31 LYS HD2 . 30647 1 326 . 1 1 31 31 LYS HD3 H 1 1.512 0.003 . . . . . . A 31 LYS HD3 . 30647 1 327 . 1 1 31 31 LYS HE2 H 1 2.912 0.004 . . . . . . A 31 LYS HE2 . 30647 1 328 . 1 1 31 31 LYS HE3 H 1 2.912 0.004 . . . . . . A 31 LYS HE3 . 30647 1 329 . 1 1 31 31 LYS HZ1 H 1 7.581 0.002 . . . . . . A 31 LYS HZ1 . 30647 1 330 . 1 1 31 31 LYS HZ2 H 1 7.581 0.002 . . . . . . A 31 LYS HZ2 . 30647 1 331 . 1 1 31 31 LYS HZ3 H 1 7.581 0.002 . . . . . . A 31 LYS HZ3 . 30647 1 332 . 1 1 31 31 LYS CA C 13 54.424 0.016 . . . . . . A 31 LYS CA . 30647 1 333 . 1 1 31 31 LYS CB C 13 38.049 0.004 . . . . . . A 31 LYS CB . 30647 1 334 . 1 1 31 31 LYS CG C 13 24.635 0.011 . . . . . . A 31 LYS CG . 30647 1 335 . 1 1 31 31 LYS CD C 13 29.860 0.021 . . . . . . A 31 LYS CD . 30647 1 336 . 1 1 31 31 LYS CE C 13 42.243 0.015 . . . . . . A 31 LYS CE . 30647 1 337 . 1 1 31 31 LYS N N 15 114.024 0.000 . . . . . . A 31 LYS N . 30647 1 338 . 1 1 32 32 CYS H H 1 8.526 0.001 . . . . . . A 32 CYS H . 30647 1 339 . 1 1 32 32 CYS HA H 1 5.085 0.003 . . . . . . A 32 CYS HA . 30647 1 340 . 1 1 32 32 CYS HB2 H 1 3.145 0.002 . . . . . . A 32 CYS HB2 . 30647 1 341 . 1 1 32 32 CYS HB3 H 1 2.949 0.003 . . . . . . A 32 CYS HB3 . 30647 1 342 . 1 1 32 32 CYS CA C 13 54.835 0.033 . . . . . . A 32 CYS CA . 30647 1 343 . 1 1 32 32 CYS CB C 13 37.968 0.019 . . . . . . A 32 CYS CB . 30647 1 344 . 1 1 32 32 CYS N N 15 122.421 0.000 . . . . . . A 32 CYS N . 30647 1 345 . 1 1 33 33 VAL H H 1 8.436 0.001 . . . . . . A 33 VAL H . 30647 1 346 . 1 1 33 33 VAL HA H 1 4.798 0.001 . . . . . . A 33 VAL HA . 30647 1 347 . 1 1 33 33 VAL HB H 1 2.369 0.005 . . . . . . A 33 VAL HB . 30647 1 348 . 1 1 33 33 VAL HG11 H 1 0.911 0.006 . . . . . . A 33 VAL HG11 . 30647 1 349 . 1 1 33 33 VAL HG12 H 1 0.911 0.006 . . . . . . A 33 VAL HG12 . 30647 1 350 . 1 1 33 33 VAL HG13 H 1 0.911 0.006 . . . . . . A 33 VAL HG13 . 30647 1 351 . 1 1 33 33 VAL HG21 H 1 0.733 0.002 . . . . . . A 33 VAL HG21 . 30647 1 352 . 1 1 33 33 VAL HG22 H 1 0.733 0.002 . . . . . . A 33 VAL HG22 . 30647 1 353 . 1 1 33 33 VAL HG23 H 1 0.733 0.002 . . . . . . A 33 VAL HG23 . 30647 1 354 . 1 1 33 33 VAL CA C 13 59.739 0.000 . . . . . . A 33 VAL CA . 30647 1 355 . 1 1 33 33 VAL CB C 13 35.860 0.000 . . . . . . A 33 VAL CB . 30647 1 356 . 1 1 33 33 VAL CG1 C 13 22.397 0.000 . . . . . . A 33 VAL CG1 . 30647 1 357 . 1 1 33 33 VAL CG2 C 13 18.451 0.003 . . . . . . A 33 VAL CG2 . 30647 1 358 . 1 1 33 33 VAL N N 15 122.800 0.000 . . . . . . A 33 VAL N . 30647 1 359 . 1 1 34 34 SER H H 1 8.274 0.002 . . . . . . A 34 SER H . 30647 1 360 . 1 1 34 34 SER HA H 1 4.213 0.002 . . . . . . A 34 SER HA . 30647 1 361 . 1 1 34 34 SER HB2 H 1 3.922 0.006 . . . . . . A 34 SER HB2 . 30647 1 362 . 1 1 34 34 SER HB3 H 1 3.858 0.004 . . . . . . A 34 SER HB3 . 30647 1 363 . 1 1 34 34 SER CA C 13 57.161 0.000 . . . . . . A 34 SER CA . 30647 1 364 . 1 1 34 34 SER CB C 13 63.997 0.009 . . . . . . A 34 SER CB . 30647 1 365 . 1 1 34 34 SER N N 15 118.534 0.000 . . . . . . A 34 SER N . 30647 1 stop_ save_