data_17987 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17987 _Entry.Title ; New tricks of an old fold: structural versatility of scorpion toxins with common cysteine spacing ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-09 _Entry.Accession_date 2011-10-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details 'Structure of the recombinant Ts16' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 F. 'del Rio-Portilla' . . . 17987 2 A. Saucedo . L. . 17987 3 D. Flores-Solis . . . 17987 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17987 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CS alfa alfa' . 17987 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17987 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 192 17987 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 . . 2012-06-29 2011-10-09 update BMRB 'update entry citation' 17987 1 . . 2012-01-18 2011-10-09 original author 'original release' 17987 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LO7 'BMRB Entry Tracking System' 17987 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17987 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22238341 _Citation.Full_citation . _Citation.Title 'New tricks of an old pattern: structural versatility of scorpion toxins with common cysteine spacing.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 12321 _Citation.Page_last 12330 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Alma Leticia' Saucedo . . . 17987 1 2 David Flores-Solis . . . 17987 1 3 Ricardo 'Rodriguez de la Vega' . C. . 17987 1 4 Belen Ramirez-Cordero . . . 17987 1 5 Rogelio Hernandez-Lopez . . . 17987 1 6 Patricia Cano-Sanchez . . . 17987 1 7 Roxana 'Noriega Navarro' . . . 17987 1 8 Jesus Garcia-Valdes . . . 17987 1 9 Fredy Coronas-Valderrama . . . 17987 1 10 Adolfo 'de Roodt' . . . 17987 1 11 Luis Brieba . G. . 17987 1 12 Lourival 'Domingos Possani' . . . 17987 1 13 Federico 'del Rio-Portilla' . . . 17987 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17987 _Assembly.ID 1 _Assembly.Name Ts16 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Ts16 1 $Ts16 A . yes native no no . . . 17987 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ts16 _Entity.Sf_category entity _Entity.Sf_framecode Ts16 _Entity.Entry_ID 17987 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ts16 _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 ; GSGCMKEYCAGQCRGKVSQD YCLKHCKCIPR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3460.127 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LO7 . "Ts16 Nmr Solution Structure" . . . . . 100.00 31 100.00 100.00 2.16e-12 . . . . 17987 1 2 no SP P86271 . "RecName: Full=Toxin Ts16; AltName: Full=Tityustoxin-16 [Tityus serrulatus]" . . . . . 93.55 29 100.00 100.00 5.24e-11 . . . . 17987 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 17987 1 2 2 SER . 17987 1 3 3 GLY . 17987 1 4 4 CYS . 17987 1 5 5 MET . 17987 1 6 6 LYS . 17987 1 7 7 GLU . 17987 1 8 8 TYR . 17987 1 9 9 CYS . 17987 1 10 10 ALA . 17987 1 11 11 GLY . 17987 1 12 12 GLN . 17987 1 13 13 CYS . 17987 1 14 14 ARG . 17987 1 15 15 GLY . 17987 1 16 16 LYS . 17987 1 17 17 VAL . 17987 1 18 18 SER . 17987 1 19 19 GLN . 17987 1 20 20 ASP . 17987 1 21 21 TYR . 17987 1 22 22 CYS . 17987 1 23 23 LEU . 17987 1 24 24 LYS . 17987 1 25 25 HIS . 17987 1 26 26 CYS . 17987 1 27 27 LYS . 17987 1 28 28 CYS . 17987 1 29 29 ILE . 17987 1 30 30 PRO . 17987 1 31 31 ARG . 17987 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17987 1 . SER 2 2 17987 1 . GLY 3 3 17987 1 . CYS 4 4 17987 1 . MET 5 5 17987 1 . LYS 6 6 17987 1 . GLU 7 7 17987 1 . TYR 8 8 17987 1 . CYS 9 9 17987 1 . ALA 10 10 17987 1 . GLY 11 11 17987 1 . GLN 12 12 17987 1 . CYS 13 13 17987 1 . ARG 14 14 17987 1 . GLY 15 15 17987 1 . LYS 16 16 17987 1 . VAL 17 17 17987 1 . SER 18 18 17987 1 . GLN 19 19 17987 1 . ASP 20 20 17987 1 . TYR 21 21 17987 1 . CYS 22 22 17987 1 . LEU 23 23 17987 1 . LYS 24 24 17987 1 . HIS 25 25 17987 1 . CYS 26 26 17987 1 . LYS 27 27 17987 1 . CYS 28 28 17987 1 . ILE 29 29 17987 1 . PRO 30 30 17987 1 . ARG 31 31 17987 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 17987 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Ts16 . 6887 organism . 'Tityus serrulatus' 'Brazilian scorpion' . . Eukaryota Metazoa Tityus serrulatus Ts16 . . . . . . . . . . . . . . . . . Venom . . 17987 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 17987 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Ts16 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'Modified Pet32a' . . . . . . 17987 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 17987 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'buffer NA' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O, 5% 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 Ts16 'natural abundance' . . 1 $Ts16 . . 1.4 . . mM . . . . 17987 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17987 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17987 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 17987 _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 3.5 . pH 17987 1 pressure 1 . atm 17987 1 temperature 298 . K 17987 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17987 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17987 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17987 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17987 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17987 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 17987 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Inova . 500 . 1 $citations 17987 1 2 spectrometer_2 Varian VNMRS . 700 . 1 $citations 17987 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 17987 _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 DQFCOSY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17987 1 2 TOCSY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17987 1 3 NOESY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17987 1 4 NOESY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17987 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17987 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17987 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17987 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 NOESY . . . 17987 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER H H 1 8.253 0.000 . 1 . . . A 2 SER H . 17987 1 2 . 1 1 2 2 SER HA H 1 4.033 0.000 . 1 . . . A 2 SER HA . 17987 1 3 . 1 1 2 2 SER HB2 H 1 3.977 0.000 . 2 . . . A 2 SER HB2 . 17987 1 4 . 1 1 2 2 SER HB3 H 1 4.031 0.001 . 2 . . . A 2 SER HB3 . 17987 1 5 . 1 1 3 3 GLY H H 1 8.377 0.001 . 1 . . . A 3 GLY H . 17987 1 6 . 1 1 3 3 GLY HA2 H 1 3.862 0.001 . 2 . . . A 3 GLY HA2 . 17987 1 7 . 1 1 3 3 GLY HA3 H 1 4.162 0.001 . 2 . . . A 3 GLY HA3 . 17987 1 8 . 1 1 4 4 CYS H H 1 8.369 0.001 . 1 . . . A 4 CYS H . 17987 1 9 . 1 1 4 4 CYS HA H 1 4.908 0.000 . 1 . . . A 4 CYS HA . 17987 1 10 . 1 1 4 4 CYS HB2 H 1 3.065 0.001 . 2 . . . A 4 CYS HB2 . 17987 1 11 . 1 1 4 4 CYS HB3 H 1 3.160 0.000 . 2 . . . A 4 CYS HB3 . 17987 1 12 . 1 1 5 5 MET H H 1 8.524 0.001 . 1 . . . A 5 MET H . 17987 1 13 . 1 1 5 5 MET HA H 1 4.571 0.002 . 1 . . . A 5 MET HA . 17987 1 14 . 1 1 5 5 MET HB2 H 1 2.126 0.002 . 2 . . . A 5 MET HB2 . 17987 1 15 . 1 1 5 5 MET HB3 H 1 2.374 0.002 . 2 . . . A 5 MET HB3 . 17987 1 16 . 1 1 5 5 MET HG2 H 1 2.647 0.002 . 2 . . . A 5 MET HG2 . 17987 1 17 . 1 1 5 5 MET HG3 H 1 2.775 0.001 . 2 . . . A 5 MET HG3 . 17987 1 18 . 1 1 6 6 LYS H H 1 8.857 0.001 . 1 . . . A 6 LYS H . 17987 1 19 . 1 1 6 6 LYS HA H 1 3.832 0.003 . 1 . . . A 6 LYS HA . 17987 1 20 . 1 1 6 6 LYS HB2 H 1 1.844 0.001 . 2 . . . A 6 LYS HB2 . 17987 1 21 . 1 1 6 6 LYS HB3 H 1 1.908 0.001 . 2 . . . A 6 LYS HB3 . 17987 1 22 . 1 1 6 6 LYS HG2 H 1 1.494 0.003 . 2 . . . A 6 LYS QG . 17987 1 23 . 1 1 6 6 LYS HG3 H 1 1.494 0.003 . 2 . . . A 6 LYS QG . 17987 1 24 . 1 1 6 6 LYS HD2 H 1 1.716 0.003 . 2 . . . A 6 LYS QD . 17987 1 25 . 1 1 6 6 LYS HD3 H 1 1.716 0.003 . 2 . . . A 6 LYS QD . 17987 1 26 . 1 1 6 6 LYS HE2 H 1 2.857 0.000 . 2 . . . A 6 LYS QE . 17987 1 27 . 1 1 6 6 LYS HE3 H 1 2.857 0.000 . 2 . . . A 6 LYS QE . 17987 1 28 . 1 1 7 7 GLU H H 1 8.881 0.001 . 1 . . . A 7 GLU H . 17987 1 29 . 1 1 7 7 GLU HA H 1 4.115 0.003 . 1 . . . A 7 GLU HA . 17987 1 30 . 1 1 7 7 GLU HB2 H 1 2.156 0.003 . 2 . . . A 7 GLU HB2 . 17987 1 31 . 1 1 7 7 GLU HB3 H 1 2.546 0.006 . 2 . . . A 7 GLU HB3 . 17987 1 32 . 1 1 7 7 GLU HG2 H 1 2.080 0.006 . 2 . . . A 7 GLU QG . 17987 1 33 . 1 1 7 7 GLU HG3 H 1 2.080 0.006 . 2 . . . A 7 GLU QG . 17987 1 34 . 1 1 8 8 TYR H H 1 7.182 0.002 . 1 . . . A 8 TYR H . 17987 1 35 . 1 1 8 8 TYR HA H 1 4.293 0.001 . 1 . . . A 8 TYR HA . 17987 1 36 . 1 1 8 8 TYR HB2 H 1 3.238 0.001 . 2 . . . A 8 TYR HB2 . 17987 1 37 . 1 1 8 8 TYR HB3 H 1 3.093 0.003 . 2 . . . A 8 TYR HB3 . 17987 1 38 . 1 1 8 8 TYR HD1 H 1 7.078 0.002 . 3 . . . A 8 TYR HD1 . 17987 1 39 . 1 1 8 8 TYR HD2 H 1 7.078 0.002 . 3 . . . A 8 TYR HD2 . 17987 1 40 . 1 1 8 8 TYR HE1 H 1 6.736 0.001 . 3 . . . A 8 TYR HE1 . 17987 1 41 . 1 1 8 8 TYR HE2 H 1 6.736 0.001 . 3 . . . A 8 TYR HE2 . 17987 1 42 . 1 1 9 9 CYS H H 1 8.072 0.002 . 1 . . . A 9 CYS H . 17987 1 43 . 1 1 9 9 CYS HA H 1 4.239 0.002 . 1 . . . A 9 CYS HA . 17987 1 44 . 1 1 9 9 CYS HB2 H 1 2.854 0.002 . 2 . . . A 9 CYS HB2 . 17987 1 45 . 1 1 9 9 CYS HB3 H 1 2.924 0.003 . 2 . . . A 9 CYS HB3 . 17987 1 46 . 1 1 10 10 ALA H H 1 8.686 0.002 . 1 . . . A 10 ALA H . 17987 1 47 . 1 1 10 10 ALA HA H 1 4.151 0.002 . 1 . . . A 10 ALA HA . 17987 1 48 . 1 1 10 10 ALA HB1 H 1 1.388 0.001 . . . . . A 10 ALA QB . 17987 1 49 . 1 1 10 10 ALA HB2 H 1 1.388 0.001 . . . . . A 10 ALA QB . 17987 1 50 . 1 1 10 10 ALA HB3 H 1 1.388 0.001 . . . . . A 10 ALA QB . 17987 1 51 . 1 1 11 11 GLY H H 1 7.340 0.003 . 1 . . . A 11 GLY H . 17987 1 52 . 1 1 11 11 GLY HA2 H 1 3.840 0.001 . 2 . . . A 11 GLY HA2 . 17987 1 53 . 1 1 11 11 GLY HA3 H 1 4.112 0.001 . 2 . . . A 11 GLY HA3 . 17987 1 54 . 1 1 12 12 GLN H H 1 7.511 0.003 . 1 . . . A 12 GLN H . 17987 1 55 . 1 1 12 12 GLN HA H 1 4.217 0.005 . 1 . . . A 12 GLN HA . 17987 1 56 . 1 1 12 12 GLN HB2 H 1 1.604 0.002 . 2 . . . A 12 GLN HB2 . 17987 1 57 . 1 1 12 12 GLN HG2 H 1 1.903 0.005 . 2 . . . A 12 GLN HG2 . 17987 1 58 . 1 1 12 12 GLN HG3 H 1 2.001 0.004 . 2 . . . A 12 GLN HG3 . 17987 1 59 . 1 1 12 12 GLN HE21 H 1 6.781 0.000 . 2 . . . A 12 GLN HE21 . 17987 1 60 . 1 1 12 12 GLN HE22 H 1 7.137 0.000 . 2 . . . A 12 GLN HE22 . 17987 1 61 . 1 1 13 13 CYS H H 1 7.719 0.002 . 1 . . . A 13 CYS H . 17987 1 62 . 1 1 13 13 CYS HA H 1 5.060 0.000 . 1 . . . A 13 CYS HA . 17987 1 63 . 1 1 13 13 CYS HB2 H 1 2.517 0.001 . 2 . . . A 13 CYS HB2 . 17987 1 64 . 1 1 13 13 CYS HB3 H 1 3.313 0.002 . 2 . . . A 13 CYS HB3 . 17987 1 65 . 1 1 14 14 ARG H H 1 8.736 0.001 . 1 . . . A 14 ARG H . 17987 1 66 . 1 1 14 14 ARG HA H 1 4.521 0.000 . 1 . . . A 14 ARG HA . 17987 1 67 . 1 1 14 14 ARG HB2 H 1 1.816 0.001 . 2 . . . A 14 ARG QB . 17987 1 68 . 1 1 14 14 ARG HB3 H 1 1.816 0.001 . 2 . . . A 14 ARG QB . 17987 1 69 . 1 1 14 14 ARG HG2 H 1 1.593 0.001 . 2 . . . A 14 ARG HG2 . 17987 1 70 . 1 1 14 14 ARG HG3 H 1 1.684 0.002 . 2 . . . A 14 ARG HG3 . 17987 1 71 . 1 1 14 14 ARG HD2 H 1 3.211 0.000 . 2 . . . A 14 ARG QD . 17987 1 72 . 1 1 14 14 ARG HD3 H 1 3.211 0.000 . 2 . . . A 14 ARG QD . 17987 1 73 . 1 1 15 15 GLY H H 1 8.478 0.001 . 1 . . . A 15 GLY H . 17987 1 74 . 1 1 15 15 GLY HA2 H 1 3.775 0.001 . 2 . . . A 15 GLY HA2 . 17987 1 75 . 1 1 15 15 GLY HA3 H 1 4.381 0.000 . 2 . . . A 15 GLY HA3 . 17987 1 76 . 1 1 16 16 LYS H H 1 8.335 0.003 . 1 . . . A 16 LYS H . 17987 1 77 . 1 1 16 16 LYS HA H 1 3.903 0.001 . 1 . . . A 16 LYS HA . 17987 1 78 . 1 1 16 16 LYS HB2 H 1 1.815 0.003 . 2 . . . A 16 LYS HB2 . 17987 1 79 . 1 1 16 16 LYS HB3 H 1 1.883 0.001 . 2 . . . A 16 LYS HB3 . 17987 1 80 . 1 1 16 16 LYS HG2 H 1 1.432 0.001 . 2 . . . A 16 LYS HG2 . 17987 1 81 . 1 1 16 16 LYS HG3 H 1 1.508 0.000 . 2 . . . A 16 LYS HG3 . 17987 1 82 . 1 1 16 16 LYS HD2 H 1 1.718 0.000 . 2 . . . A 16 LYS QD . 17987 1 83 . 1 1 16 16 LYS HD3 H 1 1.718 0.000 . 2 . . . A 16 LYS QD . 17987 1 84 . 1 1 16 16 LYS HE2 H 1 3.026 0.000 . 2 . . . A 16 LYS QE . 17987 1 85 . 1 1 16 16 LYS HE3 H 1 3.026 0.000 . 2 . . . A 16 LYS QE . 17987 1 86 . 1 1 17 17 VAL H H 1 8.131 0.003 . 1 . . . A 17 VAL H . 17987 1 87 . 1 1 17 17 VAL HA H 1 3.823 0.004 . 1 . . . A 17 VAL HA . 17987 1 88 . 1 1 17 17 VAL HB H 1 2.011 0.002 . 1 . . . A 17 VAL HB . 17987 1 89 . 1 1 17 17 VAL HG11 H 1 0.991 0.001 . . . . . A 17 VAL QG1 . 17987 1 90 . 1 1 17 17 VAL HG12 H 1 0.991 0.001 . . . . . A 17 VAL QG1 . 17987 1 91 . 1 1 17 17 VAL HG13 H 1 0.991 0.001 . . . . . A 17 VAL QG1 . 17987 1 92 . 1 1 17 17 VAL HG21 H 1 1.096 0.003 . . . . . A 17 VAL QG2 . 17987 1 93 . 1 1 17 17 VAL HG22 H 1 1.096 0.003 . . . . . A 17 VAL QG2 . 17987 1 94 . 1 1 17 17 VAL HG23 H 1 1.096 0.003 . . . . . A 17 VAL QG2 . 17987 1 95 . 1 1 18 18 SER H H 1 8.515 0.005 . 1 . . . A 18 SER H . 17987 1 96 . 1 1 18 18 SER HA H 1 4.265 0.002 . 1 . . . A 18 SER HA . 17987 1 97 . 1 1 18 18 SER HB2 H 1 3.932 0.003 . 2 . . . A 18 SER HB2 . 17987 1 98 . 1 1 18 18 SER HB3 H 1 4.008 0.003 . 2 . . . A 18 SER HB3 . 17987 1 99 . 1 1 19 19 GLN H H 1 8.404 0.003 . 1 . . . A 19 GLN H . 17987 1 100 . 1 1 19 19 GLN HA H 1 3.645 0.003 . 1 . . . A 19 GLN HA . 17987 1 101 . 1 1 19 19 GLN HB2 H 1 2.146 0.002 . 2 . . . A 19 GLN HB2 . 17987 1 102 . 1 1 19 19 GLN HB3 H 1 1.950 0.004 . 2 . . . A 19 GLN HB3 . 17987 1 103 . 1 1 19 19 GLN HG2 H 1 2.290 0.003 . 2 . . . A 19 GLN HG2 . 17987 1 104 . 1 1 19 19 GLN HG3 H 1 2.478 0.004 . 2 . . . A 19 GLN HG3 . 17987 1 105 . 1 1 19 19 GLN HE21 H 1 7.418 0.005 . 2 . . . A 19 GLN HE21 . 17987 1 106 . 1 1 19 19 GLN HE22 H 1 6.810 0.002 . 2 . . . A 19 GLN HE22 . 17987 1 107 . 1 1 20 20 ASP H H 1 8.775 0.003 . 1 . . . A 20 ASP H . 17987 1 108 . 1 1 20 20 ASP HA H 1 4.518 0.003 . 1 . . . A 20 ASP HA . 17987 1 109 . 1 1 20 20 ASP HB2 H 1 2.924 0.003 . 2 . . . A 20 ASP HB2 . 17987 1 110 . 1 1 20 20 ASP HB3 H 1 3.123 0.007 . 2 . . . A 20 ASP HB3 . 17987 1 111 . 1 1 21 21 TYR H H 1 8.191 0.003 . 1 . . . A 21 TYR H . 17987 1 112 . 1 1 21 21 TYR HA H 1 4.358 0.004 . 1 . . . A 21 TYR HA . 17987 1 113 . 1 1 21 21 TYR HB2 H 1 3.246 0.004 . 2 . . . A 21 TYR HB2 . 17987 1 114 . 1 1 21 21 TYR HB3 H 1 3.510 0.003 . 2 . . . A 21 TYR HB3 . 17987 1 115 . 1 1 21 21 TYR HD1 H 1 7.347 0.003 . 3 . . . A 21 TYR HD1 . 17987 1 116 . 1 1 21 21 TYR HD2 H 1 7.347 0.003 . 3 . . . A 21 TYR HD2 . 17987 1 117 . 1 1 21 21 TYR HE1 H 1 6.449 0.001 . 3 . . . A 21 TYR HE1 . 17987 1 118 . 1 1 21 21 TYR HE2 H 1 6.449 0.001 . 3 . . . A 21 TYR HE2 . 17987 1 119 . 1 1 22 22 CYS H H 1 8.698 0.001 . 1 . . . A 22 CYS H . 17987 1 120 . 1 1 22 22 CYS HA H 1 4.588 0.006 . 1 . . . A 22 CYS HA . 17987 1 121 . 1 1 22 22 CYS HB2 H 1 3.342 0.001 . 2 . . . A 22 CYS HB2 . 17987 1 122 . 1 1 22 22 CYS HB3 H 1 3.622 0.001 . 2 . . . A 22 CYS HB3 . 17987 1 123 . 1 1 23 23 LEU H H 1 8.254 0.001 . 1 . . . A 23 LEU H . 17987 1 124 . 1 1 23 23 LEU HA H 1 4.150 0.001 . 1 . . . A 23 LEU HA . 17987 1 125 . 1 1 23 23 LEU HB2 H 1 2.127 0.000 . 2 . . . A 23 LEU HB2 . 17987 1 126 . 1 1 23 23 LEU HB3 H 1 2.007 0.003 . 2 . . . A 23 LEU HB3 . 17987 1 127 . 1 1 23 23 LEU HG H 1 1.586 0.001 . 1 . . . A 23 LEU HG . 17987 1 128 . 1 1 23 23 LEU HD11 H 1 0.852 0.003 . . . . . A 23 LEU QD1 . 17987 1 129 . 1 1 23 23 LEU HD12 H 1 0.852 0.003 . . . . . A 23 LEU QD1 . 17987 1 130 . 1 1 23 23 LEU HD13 H 1 0.852 0.003 . . . . . A 23 LEU QD1 . 17987 1 131 . 1 1 23 23 LEU HD21 H 1 1.014 0.005 . . . . . A 23 LEU QD2 . 17987 1 132 . 1 1 23 23 LEU HD22 H 1 1.014 0.005 . . . . . A 23 LEU QD2 . 17987 1 133 . 1 1 23 23 LEU HD23 H 1 1.014 0.005 . . . . . A 23 LEU QD2 . 17987 1 134 . 1 1 24 24 LYS H H 1 6.923 0.001 . 1 . . . A 24 LYS H . 17987 1 135 . 1 1 24 24 LYS HA H 1 4.337 0.006 . 1 . . . A 24 LYS HA . 17987 1 136 . 1 1 24 24 LYS HB2 H 1 1.437 0.002 . 2 . . . A 24 LYS HB2 . 17987 1 137 . 1 1 24 24 LYS HB3 H 1 1.565 0.000 . 2 . . . A 24 LYS HB3 . 17987 1 138 . 1 1 24 24 LYS HG2 H 1 1.264 0.002 . 2 . . . A 24 LYS HG2 . 17987 1 139 . 1 1 24 24 LYS HG3 H 1 1.319 0.001 . 2 . . . A 24 LYS HG3 . 17987 1 140 . 1 1 24 24 LYS HD2 H 1 1.153 0.001 . 2 . . . A 24 LYS QD . 17987 1 141 . 1 1 24 24 LYS HD3 H 1 1.153 0.001 . 2 . . . A 24 LYS QD . 17987 1 142 . 1 1 24 24 LYS HE2 H 1 2.957 0.000 . 2 . . . A 24 LYS QE . 17987 1 143 . 1 1 24 24 LYS HE3 H 1 2.957 0.000 . 2 . . . A 24 LYS QE . 17987 1 144 . 1 1 25 25 HIS H H 1 8.220 0.000 . 1 . . . . 25 HIS H . 17987 1 145 . 1 1 25 25 HIS HA H 1 4.725 0.002 . 1 . . . . 25 HIS HA . 17987 1 146 . 1 1 25 25 HIS HB2 H 1 2.484 0.001 . 2 . . . . 25 HIS HB2 . 17987 1 147 . 1 1 25 25 HIS HB3 H 1 3.261 0.001 . 2 . . . . 25 HIS HB3 . 17987 1 148 . 1 1 25 25 HIS HD2 H 1 6.128 0.001 . 1 . . . . 25 HIS HD2 . 17987 1 149 . 1 1 25 25 HIS HE1 H 1 7.346 0.001 . 1 . . . . 25 HIS HE1 . 17987 1 150 . 1 1 26 26 CYS H H 1 10.134 0.002 . 1 . . . A 26 CYS H . 17987 1 151 . 1 1 26 26 CYS HA H 1 4.535 0.001 . 1 . . . A 26 CYS HA . 17987 1 152 . 1 1 26 26 CYS HB2 H 1 3.333 0.001 . 2 . . . A 26 CYS HB2 . 17987 1 153 . 1 1 26 26 CYS HB3 H 1 3.423 0.000 . 2 . . . A 26 CYS HB3 . 17987 1 154 . 1 1 27 27 LYS H H 1 7.319 0.001 . 1 . . . A 27 LYS H . 17987 1 155 . 1 1 27 27 LYS HA H 1 4.732 0.001 . 1 . . . A 27 LYS HA . 17987 1 156 . 1 1 27 27 LYS HB2 H 1 1.768 0.003 . 2 . . . A 27 LYS HB2 . 17987 1 157 . 1 1 27 27 LYS HB3 H 1 2.141 0.001 . 2 . . . A 27 LYS HB3 . 17987 1 158 . 1 1 27 27 LYS HG2 H 1 1.477 0.000 . 2 . . . A 27 LYS QG . 17987 1 159 . 1 1 27 27 LYS HG3 H 1 1.477 0.000 . 2 . . . A 27 LYS QG . 17987 1 160 . 1 1 27 27 LYS HD2 H 1 1.568 0.004 . 2 . . . A 27 LYS QD . 17987 1 161 . 1 1 27 27 LYS HD3 H 1 1.568 0.004 . 2 . . . A 27 LYS QD . 17987 1 162 . 1 1 27 27 LYS HE2 H 1 3.078 0.000 . 2 . . . A 27 LYS QE . 17987 1 163 . 1 1 27 27 LYS HE3 H 1 3.078 0.000 . 2 . . . A 27 LYS QE . 17987 1 164 . 1 1 28 28 CYS H H 1 8.569 0.001 . 1 . . . A 28 CYS H . 17987 1 165 . 1 1 28 28 CYS HA H 1 4.840 0.000 . 1 . . . A 28 CYS HA . 17987 1 166 . 1 1 28 28 CYS HB2 H 1 2.558 0.000 . 2 . . . A 28 CYS HB2 . 17987 1 167 . 1 1 28 28 CYS HB3 H 1 3.268 0.008 . 2 . . . A 28 CYS HB3 . 17987 1 168 . 1 1 29 29 ILE H H 1 7.468 0.002 . 1 . . . A 29 ILE H . 17987 1 169 . 1 1 29 29 ILE HA H 1 3.613 0.005 . 1 . . . A 29 ILE HA . 17987 1 170 . 1 1 29 29 ILE HB H 1 1.432 0.001 . 1 . . . A 29 ILE HB . 17987 1 171 . 1 1 29 29 ILE HG12 H 1 0.961 0.003 . . . . . A 29 ILE QG1 . 17987 1 172 . 1 1 29 29 ILE HG13 H 1 0.961 0.003 . . . . . A 29 ILE QG1 . 17987 1 173 . 1 1 29 29 ILE HG21 H 1 0.764 0.002 . . . . . A 29 ILE QG2 . 17987 1 174 . 1 1 29 29 ILE HG22 H 1 0.764 0.002 . . . . . A 29 ILE QG2 . 17987 1 175 . 1 1 29 29 ILE HG23 H 1 0.764 0.002 . . . . . A 29 ILE QG2 . 17987 1 176 . 1 1 29 29 ILE HD11 H 1 0.689 0.001 . . . . . A 29 ILE QD1 . 17987 1 177 . 1 1 29 29 ILE HD12 H 1 0.689 0.001 . . . . . A 29 ILE QD1 . 17987 1 178 . 1 1 29 29 ILE HD13 H 1 0.689 0.001 . . . . . A 29 ILE QD1 . 17987 1 179 . 1 1 30 30 PRO HA H 1 4.305 0.001 . 1 . . . A 30 PRO HA . 17987 1 180 . 1 1 30 30 PRO HB2 H 1 2.190 0.004 . 2 . . . A 30 PRO QB . 17987 1 181 . 1 1 30 30 PRO HB3 H 1 2.190 0.004 . 2 . . . A 30 PRO QB . 17987 1 182 . 1 1 30 30 PRO HG2 H 1 1.822 0.002 . 2 . . . A 30 PRO QG . 17987 1 183 . 1 1 30 30 PRO HG3 H 1 1.822 0.002 . 2 . . . A 30 PRO QG . 17987 1 184 . 1 1 30 30 PRO HD2 H 1 3.380 0.004 . 2 . . . A 30 PRO QD . 17987 1 185 . 1 1 30 30 PRO HD3 H 1 3.380 0.004 . 2 . . . A 30 PRO QD . 17987 1 186 . 1 1 31 31 ARG H H 1 8.099 0.003 . 1 . . . A 31 ARG H . 17987 1 187 . 1 1 31 31 ARG HA H 1 4.236 0.001 . 1 . . . A 31 ARG HA . 17987 1 188 . 1 1 31 31 ARG HB2 H 1 1.848 0.003 . 2 . . . A 31 ARG HB2 . 17987 1 189 . 1 1 31 31 ARG HG2 H 1 1.644 0.001 . 2 . . . A 31 ARG HG2 . 17987 1 190 . 1 1 31 31 ARG HG3 H 1 1.761 0.004 . 2 . . . A 31 ARG HG3 . 17987 1 191 . 1 1 31 31 ARG HD2 H 1 3.207 0.004 . 2 . . . A 31 ARG QD . 17987 1 192 . 1 1 31 31 ARG HD3 H 1 3.207 0.004 . 2 . . . A 31 ARG QD . 17987 1 stop_ save_