data_7173 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7173 _Entry.Title ; 'Proton chemical shift assignment for tachystatin B2' ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-06-19 _Entry.Accession_date 2006-06-19 _Entry.Last_release_date 2007-04-17 _Entry.Original_release_date 2007-04-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Naoki Fujitani . . . 7173 2 Takahide Kouno . . . 7173 3 Taku Nakahara . . . 7173 4 Kenji Takaya . . . 7173 5 Tsukasa Osaki . . . 7173 6 Shun-ichiro Kawabata . . . 7173 7 Mineyuki Mizuguchi . . . 7173 8 Tomoyasu Aizawa . . . 7173 9 Makoto Demura . . . 7173 10 Shin-Ichiro Nishimura . . . 7173 11 Keiichi Kawano . . . 7173 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7173 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 247 7173 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 . . 2007-04-17 2006-06-19 original author . 7173 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 7171 isopeptide 7173 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7173 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17394123 _Citation.Full_citation . _Citation.Title 'The Solution Structure of Horseshoe Crab Antimicrobial Peptide Tachystatin B with an Inhibitory Cystine-Knot Motif' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 4 _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 269 _Citation.Page_last 279 _Citation.Year 2007 _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 Naoki Fujitani . . . 7173 1 2 Takahide Kouno . . . 7173 1 3 Taku Nakahara . . . 7173 1 4 Kenji Takaya . . . 7173 1 5 Tsukasa Osaki . . . 7173 1 6 Shun-ichiro Kawabata . . . 7173 1 7 Mineyuki Mizuguchi . . . 7173 1 8 Tomoyasu Aizawa . . . 7173 1 9 Makoto Demura . . . 7173 1 10 Shin-Ichiro Nishimura . . . 7173 1 11 Keiichi Kawano . . . 7173 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7173 _Assembly.ID 1 _Assembly.Name 'tachystatin B2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 'tachystatin B2' 1 $antimicrobial_peptide . . no native no no . . . 7173 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 7173 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 7173 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 7173 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_antimicrobial_peptide _Entity.Sf_category entity _Entity.Sf_framecode antimicrobial_peptide _Entity.Entry_ID 7173 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'tachystatin B2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YITCLFRGARCRVYSGRSCC FGYYCRRDFPGSIFGTCSRR NF ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2DCW . "The Solution Structure Of Horseshoe Crab Antimicrobial Peptide Tachystatin B With The Inhibitory Cystine-Knot Motif" . . . . . 100.00 42 100.00 100.00 3.22e-19 . . . . 7173 1 2 no SP P0C1Z9 . "RecName: Full=Tachystatin-B2 [Tachypleus tridentatus]" . . . . . 100.00 42 100.00 100.00 3.22e-19 . . . . 7173 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 . TYR . 7173 1 2 . ILE . 7173 1 3 . THR . 7173 1 4 . CYS . 7173 1 5 . LEU . 7173 1 6 . PHE . 7173 1 7 . ARG . 7173 1 8 . GLY . 7173 1 9 . ALA . 7173 1 10 . ARG . 7173 1 11 . CYS . 7173 1 12 . ARG . 7173 1 13 . VAL . 7173 1 14 . TYR . 7173 1 15 . SER . 7173 1 16 . GLY . 7173 1 17 . ARG . 7173 1 18 . SER . 7173 1 19 . CYS . 7173 1 20 . CYS . 7173 1 21 . PHE . 7173 1 22 . GLY . 7173 1 23 . TYR . 7173 1 24 . TYR . 7173 1 25 . CYS . 7173 1 26 . ARG . 7173 1 27 . ARG . 7173 1 28 . ASP . 7173 1 29 . PHE . 7173 1 30 . PRO . 7173 1 31 . GLY . 7173 1 32 . SER . 7173 1 33 . ILE . 7173 1 34 . PHE . 7173 1 35 . GLY . 7173 1 36 . THR . 7173 1 37 . CYS . 7173 1 38 . SER . 7173 1 39 . ARG . 7173 1 40 . ARG . 7173 1 41 . ASN . 7173 1 42 . PHE . 7173 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 . TYR 1 1 7173 1 . ILE 2 2 7173 1 . THR 3 3 7173 1 . CYS 4 4 7173 1 . LEU 5 5 7173 1 . PHE 6 6 7173 1 . ARG 7 7 7173 1 . GLY 8 8 7173 1 . ALA 9 9 7173 1 . ARG 10 10 7173 1 . CYS 11 11 7173 1 . ARG 12 12 7173 1 . VAL 13 13 7173 1 . TYR 14 14 7173 1 . SER 15 15 7173 1 . GLY 16 16 7173 1 . ARG 17 17 7173 1 . SER 18 18 7173 1 . CYS 19 19 7173 1 . CYS 20 20 7173 1 . PHE 21 21 7173 1 . GLY 22 22 7173 1 . TYR 23 23 7173 1 . TYR 24 24 7173 1 . CYS 25 25 7173 1 . ARG 26 26 7173 1 . ARG 27 27 7173 1 . ASP 28 28 7173 1 . PHE 29 29 7173 1 . PRO 30 30 7173 1 . GLY 31 31 7173 1 . SER 32 32 7173 1 . ILE 33 33 7173 1 . PHE 34 34 7173 1 . GLY 35 35 7173 1 . THR 36 36 7173 1 . CYS 37 37 7173 1 . SER 38 38 7173 1 . ARG 39 39 7173 1 . ARG 40 40 7173 1 . ASN 41 41 7173 1 . PHE 42 42 7173 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 7173 _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 $antimicrobial_peptide . 6853 . no . 'Horseshoe crab' . . Eukaryota Metazoa Tachypleus tridentatus . . . . . . . . . . . . . . . . . . . . . 7173 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 7173 _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 $antimicrobial_peptide . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7173 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7173 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'tachystatin B2' . . . 1 $antimicrobial_peptide . . . . . mM . . . . 7173 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7173 _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 0.2 pH 7173 1 temperature 300 0 K 7173 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 7173 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.03 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7173 _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 DQF-COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7173 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7173 1 3 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7173 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7173 _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 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7173 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7173 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 isotropic 7173 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 ILE H H 1 8.337 0.000 . 1 . . . . 2 ILE H . 7173 1 2 . 1 1 2 2 ILE HA H 1 4.402 0.002 . 1 . . . . 2 ILE HA . 7173 1 3 . 1 1 2 2 ILE HB H 1 2.004 0.000 . 1 . . . . 2 ILE HB . 7173 1 4 . 1 1 2 2 ILE HG12 H 1 0.939 0.002 . 1 . . . . 2 ILE HG12 . 7173 1 5 . 1 1 2 2 ILE HG13 H 1 1.211 0.002 . 1 . . . . 2 ILE HG13 . 7173 1 6 . 1 1 2 2 ILE HG21 H 1 0.854 0.001 . 1 . . . . 2 ILE HG2 . 7173 1 7 . 1 1 2 2 ILE HG22 H 1 0.854 0.001 . 1 . . . . 2 ILE HG2 . 7173 1 8 . 1 1 2 2 ILE HG23 H 1 0.854 0.001 . 1 . . . . 2 ILE HG2 . 7173 1 9 . 1 1 3 3 THR H H 1 8.109 0.000 . 1 . . . . 3 THR H . 7173 1 10 . 1 1 3 3 THR HA H 1 4.394 0.000 . 1 . . . . 3 THR HA . 7173 1 11 . 1 1 3 3 THR HB H 1 4.250 0.001 . 1 . . . . 3 THR HB . 7173 1 12 . 1 1 3 3 THR HG21 H 1 0.937 0.000 . 1 . . . . 3 THR HG1 . 7173 1 13 . 1 1 3 3 THR HG22 H 1 0.937 0.000 . 1 . . . . 3 THR HG1 . 7173 1 14 . 1 1 3 3 THR HG23 H 1 0.937 0.000 . 1 . . . . 3 THR HG1 . 7173 1 15 . 1 1 4 4 CYS H H 1 8.114 0.000 . 1 . . . . 4 CYS H . 7173 1 16 . 1 1 4 4 CYS HA H 1 4.914 0.000 . 1 . . . . 4 CYS HA . 7173 1 17 . 1 1 4 4 CYS HB2 H 1 2.889 0.001 . 1 . . . . 4 CYS HB2 . 7173 1 18 . 1 1 4 4 CYS HB3 H 1 3.152 0.001 . 1 . . . . 4 CYS HB3 . 7173 1 19 . 1 1 5 5 LEU H H 1 8.694 0.001 . 1 . . . . 5 LEU H . 7173 1 20 . 1 1 5 5 LEU HA H 1 4.264 0.000 . 1 . . . . 5 LEU HA . 7173 1 21 . 1 1 5 5 LEU HB2 H 1 1.307 0.000 . 1 . . . . 5 LEU HB2 . 7173 1 22 . 1 1 5 5 LEU HB3 H 1 1.766 0.000 . 1 . . . . 5 LEU HB3 . 7173 1 23 . 1 1 5 5 LEU HG H 1 1.249 0.000 . 1 . . . . 5 LEU HG . 7173 1 24 . 1 1 5 5 LEU HD11 H 1 0.812 0.003 . 2 . . . . 5 LEU HD1 . 7173 1 25 . 1 1 5 5 LEU HD12 H 1 0.812 0.003 . 2 . . . . 5 LEU HD1 . 7173 1 26 . 1 1 5 5 LEU HD13 H 1 0.812 0.003 . 2 . . . . 5 LEU HD1 . 7173 1 27 . 1 1 5 5 LEU HD21 H 1 0.737 0.000 . 2 . . . . 5 LEU HD2 . 7173 1 28 . 1 1 5 5 LEU HD22 H 1 0.737 0.000 . 2 . . . . 5 LEU HD2 . 7173 1 29 . 1 1 5 5 LEU HD23 H 1 0.737 0.000 . 2 . . . . 5 LEU HD2 . 7173 1 30 . 1 1 6 6 PHE H H 1 8.023 0.001 . 1 . . . . 6 PHE H . 7173 1 31 . 1 1 6 6 PHE HA H 1 4.161 0.000 . 1 . . . . 6 PHE HA . 7173 1 32 . 1 1 6 6 PHE HB2 H 1 3.073 0.000 . 1 . . . . 6 PHE HB2 . 7173 1 33 . 1 1 6 6 PHE HB3 H 1 3.021 0.003 . 1 . . . . 6 PHE HB3 . 7173 1 34 . 1 1 6 6 PHE HD1 H 1 6.946 0.000 . 1 . . . . 6 PHE HD1 . 7173 1 35 . 1 1 6 6 PHE HD2 H 1 6.946 0.000 . 1 . . . . 6 PHE HD2 . 7173 1 36 . 1 1 6 6 PHE HE1 H 1 7.314 0.000 . 1 . . . . 6 PHE HE1 . 7173 1 37 . 1 1 6 6 PHE HE2 H 1 7.314 0.000 . 1 . . . . 6 PHE HE2 . 7173 1 38 . 1 1 7 7 ARG H H 1 7.145 0.000 . 1 . . . . 7 ARG H . 7173 1 39 . 1 1 7 7 ARG HA H 1 3.013 0.000 . 1 . . . . 7 ARG HA . 7173 1 40 . 1 1 7 7 ARG HB2 H 1 1.401 0.000 . 1 . . . . 7 ARG HB2 . 7173 1 41 . 1 1 7 7 ARG HB3 H 1 1.270 0.000 . 1 . . . . 7 ARG HB3 . 7173 1 42 . 1 1 7 7 ARG HG2 H 1 1.176 0.000 . 1 . . . . 7 ARG HG2 . 7173 1 43 . 1 1 7 7 ARG HG3 H 1 1.024 0.000 . 1 . . . . 7 ARG HG3 . 7173 1 44 . 1 1 8 8 GLY H H 1 8.851 0.001 . 1 . . . . 8 GLY H . 7173 1 45 . 1 1 8 8 GLY HA2 H 1 3.498 0.000 . 1 . . . . 8 GLY HA2 . 7173 1 46 . 1 1 8 8 GLY HA3 H 1 3.498 0.000 . 1 . . . . 8 GLY HA3 . 7173 1 47 . 1 1 9 9 ALA H H 1 8.083 0.000 . 1 . . . . 9 ALA H . 7173 1 48 . 1 1 9 9 ALA HA H 1 4.209 0.000 . 1 . . . . 9 ALA HA . 7173 1 49 . 1 1 9 9 ALA HB1 H 1 1.321 0.000 . 1 . . . . 9 ALA HB . 7173 1 50 . 1 1 9 9 ALA HB2 H 1 1.321 0.000 . 1 . . . . 9 ALA HB . 7173 1 51 . 1 1 9 9 ALA HB3 H 1 1.321 0.000 . 1 . . . . 9 ALA HB . 7173 1 52 . 1 1 10 10 ARG H H 1 8.329 0.000 . 1 . . . . 10 ARG H . 7173 1 53 . 1 1 10 10 ARG HA H 1 4.725 0.000 . 1 . . . . 10 ARG HA . 7173 1 54 . 1 1 10 10 ARG HB2 H 1 1.804 0.000 . 1 . . . . 10 ARG HB2 . 7173 1 55 . 1 1 10 10 ARG HB3 H 1 1.756 0.000 . 1 . . . . 10 ARG HB3 . 7173 1 56 . 1 1 10 10 ARG HG2 H 1 1.672 0.000 . 1 . . . . 10 ARG HG2 . 7173 1 57 . 1 1 10 10 ARG HG3 H 1 1.672 0.000 . 1 . . . . 10 ARG HG3 . 7173 1 58 . 1 1 10 10 ARG HE H 1 6.822 0.000 . 1 . . . . 10 ARG HE . 7173 1 59 . 1 1 11 11 CYS H H 1 8.545 0.001 . 1 . . . . 11 CYS H . 7173 1 60 . 1 1 11 11 CYS HA H 1 4.881 0.000 . 1 . . . . 11 CYS HA . 7173 1 61 . 1 1 11 11 CYS HB2 H 1 3.254 0.000 . 1 . . . . 11 CYS HB2 . 7173 1 62 . 1 1 11 11 CYS HB3 H 1 2.864 0.000 . 1 . . . . 11 CYS HB3 . 7173 1 63 . 1 1 12 12 ARG H H 1 8.905 0.001 . 1 . . . . 12 ARG H . 7173 1 64 . 1 1 12 12 ARG HA H 1 4.739 0.000 . 1 . . . . 12 ARG HA . 7173 1 65 . 1 1 12 12 ARG HB2 H 1 1.757 0.000 . 1 . . . . 12 ARG HB2 . 7173 1 66 . 1 1 12 12 ARG HB3 H 1 1.671 0.000 . 1 . . . . 12 ARG HB3 . 7173 1 67 . 1 1 12 12 ARG HG2 H 1 1.503 0.000 . 1 . . . . 12 ARG HG2 . 7173 1 68 . 1 1 12 12 ARG HG3 H 1 1.282 0.000 . 1 . . . . 12 ARG HG3 . 7173 1 69 . 1 1 12 12 ARG HD2 H 1 3.028 0.000 . 1 . . . . 12 ARG HD2 . 7173 1 70 . 1 1 12 12 ARG HD3 H 1 3.028 0.000 . 1 . . . . 12 ARG HD3 . 7173 1 71 . 1 1 12 12 ARG HE H 1 7.146 0.000 . 1 . . . . 12 ARG HE . 7173 1 72 . 1 1 13 13 VAL H H 1 7.925 0.000 . 1 . . . . 13 VAL H . 7173 1 73 . 1 1 13 13 VAL HA H 1 3.178 0.000 . 1 . . . . 13 VAL HA . 7173 1 74 . 1 1 13 13 VAL HB H 1 1.471 0.000 . 1 . . . . 13 VAL HB . 7173 1 75 . 1 1 13 13 VAL HG11 H 1 0.506 0.000 . 2 . . . . 13 VAL HG1 . 7173 1 76 . 1 1 13 13 VAL HG12 H 1 0.506 0.000 . 2 . . . . 13 VAL HG1 . 7173 1 77 . 1 1 13 13 VAL HG13 H 1 0.506 0.000 . 2 . . . . 13 VAL HG1 . 7173 1 78 . 1 1 13 13 VAL HG21 H 1 0.323 0.000 . 2 . . . . 13 VAL HG2 . 7173 1 79 . 1 1 13 13 VAL HG22 H 1 0.323 0.000 . 2 . . . . 13 VAL HG2 . 7173 1 80 . 1 1 13 13 VAL HG23 H 1 0.323 0.000 . 2 . . . . 13 VAL HG2 . 7173 1 81 . 1 1 14 14 TYR H H 1 8.470 0.000 . 1 . . . . 14 TYR H . 7173 1 82 . 1 1 14 14 TYR HA H 1 4.735 0.000 . 1 . . . . 14 TYR HA . 7173 1 83 . 1 1 14 14 TYR HB2 H 1 2.811 0.000 . 1 . . . . 14 TYR HB2 . 7173 1 84 . 1 1 14 14 TYR HB3 H 1 3.263 0.000 . 1 . . . . 14 TYR HB3 . 7173 1 85 . 1 1 14 14 TYR HD1 H 1 7.157 0.003 . 1 . . . . 14 TYR HD1 . 7173 1 86 . 1 1 14 14 TYR HD2 H 1 7.157 0.003 . 1 . . . . 14 TYR HD2 . 7173 1 87 . 1 1 14 14 TYR HE1 H 1 6.807 0.000 . 1 . . . . 14 TYR HE1 . 7173 1 88 . 1 1 14 14 TYR HE2 H 1 6.807 0.000 . 1 . . . . 14 TYR HE2 . 7173 1 89 . 1 1 15 15 SER H H 1 7.703 0.001 . 1 . . . . 15 SER H . 7173 1 90 . 1 1 15 15 SER HA H 1 4.460 0.000 . 1 . . . . 15 SER HA . 7173 1 91 . 1 1 15 15 SER HB2 H 1 3.823 0.000 . 1 . . . . 15 SER HB2 . 7173 1 92 . 1 1 15 15 SER HB3 H 1 3.823 0.000 . 1 . . . . 15 SER HB3 . 7173 1 93 . 1 1 16 16 GLY H H 1 8.380 0.002 . 1 . . . . 16 GLY H . 7173 1 94 . 1 1 16 16 GLY HA2 H 1 3.999 0.000 . 1 . . . . 16 GLY HA2 . 7173 1 95 . 1 1 16 16 GLY HA3 H 1 4.052 0.000 . 1 . . . . 16 GLY HA3 . 7173 1 96 . 1 1 17 17 ARG H H 1 8.259 0.001 . 1 . . . . 17 ARG H . 7173 1 97 . 1 1 17 17 ARG HA H 1 4.232 0.000 . 1 . . . . 17 ARG HA . 7173 1 98 . 1 1 17 17 ARG HB2 H 1 1.748 0.000 . 1 . . . . 17 ARG HB2 . 7173 1 99 . 1 1 17 17 ARG HB3 H 1 1.748 0.000 . 1 . . . . 17 ARG HB3 . 7173 1 100 . 1 1 17 17 ARG HG2 H 1 1.710 0.000 . 1 . . . . 17 ARG HG2 . 7173 1 101 . 1 1 17 17 ARG HG3 H 1 1.710 0.000 . 1 . . . . 17 ARG HG3 . 7173 1 102 . 1 1 18 18 SER H H 1 8.667 0.002 . 1 . . . . 18 SER H . 7173 1 103 . 1 1 18 18 SER HA H 1 4.532 0.000 . 1 . . . . 18 SER HA . 7173 1 104 . 1 1 18 18 SER HB2 H 1 3.835 0.000 . 1 . . . . 18 SER HB2 . 7173 1 105 . 1 1 18 18 SER HB3 H 1 4.022 0.000 . 1 . . . . 18 SER HB3 . 7173 1 106 . 1 1 19 19 CYS H H 1 9.144 0.003 . 1 . . . . 19 CYS H . 7173 1 107 . 1 1 19 19 CYS HA H 1 5.035 0.000 . 1 . . . . 19 CYS HA . 7173 1 108 . 1 1 19 19 CYS HB2 H 1 2.527 0.001 . 1 . . . . 19 CYS HB2 . 7173 1 109 . 1 1 19 19 CYS HB3 H 1 2.980 0.000 . 1 . . . . 19 CYS HB3 . 7173 1 110 . 1 1 20 20 CYS H H 1 9.435 0.000 . 1 . . . . 20 CYS H . 7173 1 111 . 1 1 20 20 CYS HA H 1 4.526 0.001 . 1 . . . . 20 CYS HA . 7173 1 112 . 1 1 20 20 CYS HB2 H 1 2.503 0.008 . 1 . . . . 20 CYS HB2 . 7173 1 113 . 1 1 20 20 CYS HB3 H 1 3.456 0.000 . 1 . . . . 20 CYS HB3 . 7173 1 114 . 1 1 21 21 PHE H H 1 8.517 0.003 . 1 . . . . 21 PHE H . 7173 1 115 . 1 1 21 21 PHE HA H 1 4.368 0.000 . 1 . . . . 21 PHE HA . 7173 1 116 . 1 1 21 21 PHE HB2 H 1 3.290 0.000 . 1 . . . . 21 PHE HB2 . 7173 1 117 . 1 1 21 21 PHE HB3 H 1 2.941 0.000 . 1 . . . . 21 PHE HB3 . 7173 1 118 . 1 1 21 21 PHE HD1 H 1 7.278 0.000 . 1 . . . . 21 PHE HD1 . 7173 1 119 . 1 1 21 21 PHE HD2 H 1 7.278 0.000 . 1 . . . . 21 PHE HD2 . 7173 1 120 . 1 1 21 21 PHE HE1 H 1 7.387 0.000 . 1 . . . . 21 PHE HE1 . 7173 1 121 . 1 1 21 21 PHE HE2 H 1 7.387 0.000 . 1 . . . . 21 PHE HE2 . 7173 1 122 . 1 1 22 22 GLY H H 1 8.399 0.000 . 1 . . . . 22 GLY H . 7173 1 123 . 1 1 22 22 GLY HA2 H 1 3.108 0.000 . 1 . . . . 22 GLY HA2 . 7173 1 124 . 1 1 22 22 GLY HA3 H 1 3.108 0.000 . 1 . . . . 22 GLY HA3 . 7173 1 125 . 1 1 23 23 TYR H H 1 8.361 0.005 . 1 . . . . 23 TYR H . 7173 1 126 . 1 1 23 23 TYR HA H 1 5.177 0.000 . 1 . . . . 23 TYR HA . 7173 1 127 . 1 1 23 23 TYR HB2 H 1 3.156 0.000 . 1 . . . . 23 TYR HB2 . 7173 1 128 . 1 1 23 23 TYR HB3 H 1 2.609 0.000 . 1 . . . . 23 TYR HB3 . 7173 1 129 . 1 1 23 23 TYR HD1 H 1 6.692 0.000 . 1 . . . . 23 TYR HD1 . 7173 1 130 . 1 1 23 23 TYR HD2 H 1 6.692 0.000 . 1 . . . . 23 TYR HD2 . 7173 1 131 . 1 1 23 23 TYR HE1 H 1 6.708 0.001 . 1 . . . . 23 TYR HE1 . 7173 1 132 . 1 1 23 23 TYR HE2 H 1 6.708 0.001 . 1 . . . . 23 TYR HE2 . 7173 1 133 . 1 1 24 24 TYR H H 1 9.737 0.000 . 1 . . . . 24 TYR H . 7173 1 134 . 1 1 24 24 TYR HA H 1 4.963 0.002 . 1 . . . . 24 TYR HA . 7173 1 135 . 1 1 24 24 TYR HB2 H 1 3.033 0.000 . 1 . . . . 24 TYR HB2 . 7173 1 136 . 1 1 24 24 TYR HB3 H 1 2.790 0.000 . 1 . . . . 24 TYR HB3 . 7173 1 137 . 1 1 24 24 TYR HD1 H 1 6.919 0.002 . 1 . . . . 24 TYR HD1 . 7173 1 138 . 1 1 24 24 TYR HD2 H 1 6.919 0.002 . 1 . . . . 24 TYR HD2 . 7173 1 139 . 1 1 24 24 TYR HE1 H 1 6.713 0.002 . 1 . . . . 24 TYR HE1 . 7173 1 140 . 1 1 24 24 TYR HE2 H 1 6.713 0.002 . 1 . . . . 24 TYR HE2 . 7173 1 141 . 1 1 25 25 CYS H H 1 9.021 0.000 . 1 . . . . 25 CYS H . 7173 1 142 . 1 1 25 25 CYS HA H 1 4.283 0.001 . 1 . . . . 25 CYS HA . 7173 1 143 . 1 1 25 25 CYS HB2 H 1 2.841 0.000 . 1 . . . . 25 CYS HB2 . 7173 1 144 . 1 1 25 25 CYS HB3 H 1 2.841 0.000 . 1 . . . . 25 CYS HB3 . 7173 1 145 . 1 1 26 26 ARG H H 1 7.645 0.002 . 1 . . . . 26 ARG H . 7173 1 146 . 1 1 26 26 ARG HA H 1 4.109 0.000 . 1 . . . . 26 ARG HA . 7173 1 147 . 1 1 26 26 ARG HB2 H 1 1.851 0.000 . 1 . . . . 26 ARG HB2 . 7173 1 148 . 1 1 26 26 ARG HB3 H 1 1.695 0.000 . 1 . . . . 26 ARG HB3 . 7173 1 149 . 1 1 26 26 ARG HG2 H 1 1.446 0.000 . 1 . . . . 26 ARG HG2 . 7173 1 150 . 1 1 26 26 ARG HG3 H 1 0.932 0.000 . 1 . . . . 26 ARG HG3 . 7173 1 151 . 1 1 26 26 ARG HD2 H 1 3.098 0.000 . 1 . . . . 26 ARG HD2 . 7173 1 152 . 1 1 26 26 ARG HD3 H 1 3.098 0.000 . 1 . . . . 26 ARG HD3 . 7173 1 153 . 1 1 26 26 ARG HE H 1 7.028 0.000 . 1 . . . . 26 ARG HE . 7173 1 154 . 1 1 27 27 ARG H H 1 8.749 0.001 . 1 . . . . 27 ARG H . 7173 1 155 . 1 1 27 27 ARG HA H 1 3.879 0.002 . 1 . . . . 27 ARG HA . 7173 1 156 . 1 1 27 27 ARG HB2 H 1 1.808 0.000 . 1 . . . . 27 ARG HB2 . 7173 1 157 . 1 1 27 27 ARG HB3 H 1 1.682 0.000 . 1 . . . . 27 ARG HB3 . 7173 1 158 . 1 1 27 27 ARG HG2 H 1 1.531 0.000 . 1 . . . . 27 ARG HG2 . 7173 1 159 . 1 1 27 27 ARG HG3 H 1 1.531 0.000 . 1 . . . . 27 ARG HG3 . 7173 1 160 . 1 1 27 27 ARG HD2 H 1 3.353 0.000 . 1 . . . . 27 ARG HD2 . 7173 1 161 . 1 1 27 27 ARG HD3 H 1 3.213 0.000 . 1 . . . . 27 ARG HD3 . 7173 1 162 . 1 1 27 27 ARG HE H 1 7.405 0.001 . 1 . . . . 27 ARG HE . 7173 1 163 . 1 1 28 28 ASP H H 1 8.330 0.000 . 1 . . . . 28 ASP H . 7173 1 164 . 1 1 28 28 ASP HA H 1 4.336 0.000 . 1 . . . . 28 ASP HA . 7173 1 165 . 1 1 28 28 ASP HB2 H 1 2.417 0.000 . 1 . . . . 28 ASP HB2 . 7173 1 166 . 1 1 28 28 ASP HB3 H 1 2.880 0.000 . 1 . . . . 28 ASP HB3 . 7173 1 167 . 1 1 29 29 PHE H H 1 7.331 0.002 . 1 . . . . 29 PHE H . 7173 1 168 . 1 1 29 29 PHE HA H 1 4.903 0.000 . 1 . . . . 29 PHE HA . 7173 1 169 . 1 1 29 29 PHE HB2 H 1 3.175 0.000 . 1 . . . . 29 PHE HB2 . 7173 1 170 . 1 1 29 29 PHE HB3 H 1 3.412 0.000 . 1 . . . . 29 PHE HB3 . 7173 1 171 . 1 1 29 29 PHE HD1 H 1 7.197 0.001 . 1 . . . . 29 PHE HD1 . 7173 1 172 . 1 1 29 29 PHE HD2 H 1 7.197 0.001 . 1 . . . . 29 PHE HD2 . 7173 1 173 . 1 1 29 29 PHE HE1 H 1 7.418 0.000 . 1 . . . . 29 PHE HE1 . 7173 1 174 . 1 1 29 29 PHE HE2 H 1 7.418 0.000 . 1 . . . . 29 PHE HE2 . 7173 1 175 . 1 1 30 30 PRO HA H 1 4.257 0.000 . 1 . . . . 30 PRO HA . 7173 1 176 . 1 1 30 30 PRO HB2 H 1 2.385 0.000 . 1 . . . . 30 PRO HB2 . 7173 1 177 . 1 1 30 30 PRO HB3 H 1 2.283 0.000 . 1 . . . . 30 PRO HB3 . 7173 1 178 . 1 1 30 30 PRO HG2 H 1 2.061 0.002 . 1 . . . . 30 PRO HG2 . 7173 1 179 . 1 1 30 30 PRO HG3 H 1 1.999 0.002 . 1 . . . . 30 PRO HG3 . 7173 1 180 . 1 1 30 30 PRO HD2 H 1 3.968 0.000 . 1 . . . . 30 PRO HD2 . 7173 1 181 . 1 1 30 30 PRO HD3 H 1 3.857 0.000 . 1 . . . . 30 PRO HD3 . 7173 1 182 . 1 1 31 31 GLY H H 1 8.549 0.000 . 1 . . . . 31 GLY H . 7173 1 183 . 1 1 31 31 GLY HA2 H 1 3.757 0.000 . 1 . . . . 31 GLY HA2 . 7173 1 184 . 1 1 31 31 GLY HA3 H 1 3.757 0.000 . 1 . . . . 31 GLY HA3 . 7173 1 185 . 1 1 32 32 SER H H 1 8.057 0.001 . 1 . . . . 32 SER H . 7173 1 186 . 1 1 32 32 SER HA H 1 4.057 0.002 . 1 . . . . 32 SER HA . 7173 1 187 . 1 1 32 32 SER HB2 H 1 3.034 0.000 . 1 . . . . 32 SER HB2 . 7173 1 188 . 1 1 32 32 SER HB3 H 1 2.795 0.000 . 1 . . . . 32 SER HB3 . 7173 1 189 . 1 1 33 33 ILE H H 1 8.374 0.000 . 1 . . . . 33 ILE H . 7173 1 190 . 1 1 33 33 ILE HA H 1 4.054 0.000 . 1 . . . . 33 ILE HA . 7173 1 191 . 1 1 33 33 ILE HB H 1 1.727 0.001 . 1 . . . . 33 ILE HB . 7173 1 192 . 1 1 33 33 ILE HG12 H 1 1.016 0.002 . 1 . . . . 33 ILE HG12 . 7173 1 193 . 1 1 33 33 ILE HG13 H 1 1.113 0.003 . 1 . . . . 33 ILE HG13 . 7173 1 194 . 1 1 33 33 ILE HG21 H 1 0.730 0.000 . 1 . . . . 33 ILE HG2 . 7173 1 195 . 1 1 33 33 ILE HG22 H 1 0.730 0.000 . 1 . . . . 33 ILE HG2 . 7173 1 196 . 1 1 33 33 ILE HG23 H 1 0.730 0.000 . 1 . . . . 33 ILE HG2 . 7173 1 197 . 1 1 33 33 ILE HD11 H 1 0.546 0.002 . 1 . . . . 33 ILE HD1 . 7173 1 198 . 1 1 33 33 ILE HD12 H 1 0.546 0.002 . 1 . . . . 33 ILE HD1 . 7173 1 199 . 1 1 33 33 ILE HD13 H 1 0.546 0.002 . 1 . . . . 33 ILE HD1 . 7173 1 200 . 1 1 34 34 PHE H H 1 7.970 0.002 . 1 . . . . 34 PHE H . 7173 1 201 . 1 1 34 34 PHE HA H 1 5.309 0.000 . 1 . . . . 34 PHE HA . 7173 1 202 . 1 1 34 34 PHE HB2 H 1 2.936 0.000 . 1 . . . . 34 PHE HB2 . 7173 1 203 . 1 1 34 34 PHE HB3 H 1 3.230 0.002 . 1 . . . . 34 PHE HB3 . 7173 1 204 . 1 1 34 34 PHE HD1 H 1 7.254 0.001 . 1 . . . . 34 PHE HD1 . 7173 1 205 . 1 1 34 34 PHE HD2 H 1 7.254 0.001 . 1 . . . . 34 PHE HD2 . 7173 1 206 . 1 1 34 34 PHE HE1 H 1 7.304 0.001 . 1 . . . . 34 PHE HE1 . 7173 1 207 . 1 1 34 34 PHE HE2 H 1 7.304 0.001 . 1 . . . . 34 PHE HE2 . 7173 1 208 . 1 1 35 35 GLY H H 1 9.027 0.002 . 1 . . . . 35 GLY H . 7173 1 209 . 1 1 35 35 GLY HA2 H 1 3.584 0.004 . 1 . . . . 35 GLY HA2 . 7173 1 210 . 1 1 35 35 GLY HA3 H 1 3.584 0.004 . 1 . . . . 35 GLY HA3 . 7173 1 211 . 1 1 36 36 THR H H 1 8.049 0.002 . 1 . . . . 36 THR H . 7173 1 212 . 1 1 36 36 THR HA H 1 5.124 0.000 . 1 . . . . 36 THR HA . 7173 1 213 . 1 1 36 36 THR HB H 1 3.603 0.000 . 1 . . . . 36 THR HB . 7173 1 214 . 1 1 36 36 THR HG21 H 1 1.045 0.000 . 1 . . . . 36 THR HG1 . 7173 1 215 . 1 1 36 36 THR HG22 H 1 1.045 0.000 . 1 . . . . 36 THR HG1 . 7173 1 216 . 1 1 36 36 THR HG23 H 1 1.045 0.000 . 1 . . . . 36 THR HG1 . 7173 1 217 . 1 1 37 37 CYS H H 1 9.025 0.001 . 1 . . . . 37 CYS H . 7173 1 218 . 1 1 37 37 CYS HA H 1 5.021 0.000 . 1 . . . . 37 CYS HA . 7173 1 219 . 1 1 37 37 CYS HB2 H 1 3.004 0.001 . 1 . . . . 37 CYS HB2 . 7173 1 220 . 1 1 37 37 CYS HB3 H 1 2.566 0.000 . 1 . . . . 37 CYS HB3 . 7173 1 221 . 1 1 38 38 SER H H 1 9.688 0.001 . 1 . . . . 38 SER H . 7173 1 222 . 1 1 38 38 SER HA H 1 4.977 0.002 . 1 . . . . 38 SER HA . 7173 1 223 . 1 1 38 38 SER HB2 H 1 3.223 0.002 . 1 . . . . 38 SER HB2 . 7173 1 224 . 1 1 38 38 SER HB3 H 1 3.777 0.000 . 1 . . . . 38 SER HB3 . 7173 1 225 . 1 1 39 39 ARG H H 1 9.133 0.001 . 1 . . . . 39 ARG H . 7173 1 226 . 1 1 39 39 ARG HA H 1 3.878 0.004 . 1 . . . . 39 ARG HA . 7173 1 227 . 1 1 39 39 ARG HB2 H 1 1.777 0.000 . 1 . . . . 39 ARG HB2 . 7173 1 228 . 1 1 39 39 ARG HB3 H 1 1.685 0.000 . 1 . . . . 39 ARG HB3 . 7173 1 229 . 1 1 39 39 ARG HG2 H 1 1.548 0.000 . 1 . . . . 39 ARG HG2 . 7173 1 230 . 1 1 39 39 ARG HG3 H 1 1.548 0.000 . 1 . . . . 39 ARG HG3 . 7173 1 231 . 1 1 39 39 ARG HD2 H 1 3.047 0.004 . 1 . . . . 39 ARG HD2 . 7173 1 232 . 1 1 39 39 ARG HD3 H 1 3.047 0.004 . 1 . . . . 39 ARG HD3 . 7173 1 233 . 1 1 39 39 ARG HE H 1 7.095 0.000 . 1 . . . . 39 ARG HE . 7173 1 234 . 1 1 40 40 ARG H H 1 8.347 0.003 . 1 . . . . 40 ARG H . 7173 1 235 . 1 1 40 40 ARG HA H 1 4.134 0.000 . 1 . . . . 40 ARG HA . 7173 1 236 . 1 1 40 40 ARG HB2 H 1 1.375 0.119 . 1 . . . . 40 ARG HB2 . 7173 1 237 . 1 1 40 40 ARG HB3 H 1 1.349 0.000 . 1 . . . . 40 ARG HB3 . 7173 1 238 . 1 1 40 40 ARG HG2 H 1 1.291 0.119 . 1 . . . . 40 ARG HG2 . 7173 1 239 . 1 1 40 40 ARG HG3 H 1 1.349 0.000 . 1 . . . . 40 ARG HG3 . 7173 1 240 . 1 1 41 41 ASN H H 1 8.354 0.002 . 1 . . . . 41 ASN H . 7173 1 241 . 1 1 41 41 ASN HA H 1 4.636 0.001 . 1 . . . . 41 ASN HA . 7173 1 242 . 1 1 41 41 ASN HB2 H 1 2.708 0.000 . 1 . . . . 41 ASN HB2 . 7173 1 243 . 1 1 41 41 ASN HB3 H 1 2.636 0.000 . 1 . . . . 41 ASN HB3 . 7173 1 244 . 1 1 42 42 PHE H H 1 8.163 0.002 . 1 . . . . 42 PHE H . 7173 1 245 . 1 1 42 42 PHE HA H 1 4.534 0.003 . 1 . . . . 42 PHE HA . 7173 1 246 . 1 1 42 42 PHE HB2 H 1 3.126 0.001 . 1 . . . . 42 PHE HB2 . 7173 1 247 . 1 1 42 42 PHE HB3 H 1 2.957 0.003 . 1 . . . . 42 PHE HB3 . 7173 1 stop_ save_