data_4642 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4642 _Entry.Title ; SOLUTION STRUCTURE OF HUMAN BETA-DEFENSIN-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-09-06 _Entry.Accession_date 2001-03-16 _Entry.Last_release_date 2001-03-16 _Entry.Original_release_date 2001-03-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Sawai . V. . . 4642 2 H. Jia . P. . . 4642 3 L. Liu . . . . 4642 4 V. Aseyev . . . . 4642 5 J. Wiencek . M. . . 4642 6 P. McCray . B. Jr. . 4642 7 T. Ganz . . . . 4642 8 W. Kearney . R. . . 4642 9 B. Tack . F. . . 4642 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4642 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 285 4642 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 . . 2001-05-07 . original BMRB . 4642 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4642 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11300761 _Citation.Full_citation . _Citation.Title ; The NMR Structure of Human Beta-Defensin-2 Reveals a Novel Alpha-Helical Segment ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue . _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 3810 _Citation.Page_last 3816 _Citation.Year 2001 _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 M. Sawai . V. . . 4642 1 2 H. Jia . P. . . 4642 1 3 L. Liu . . . . 4642 1 4 V. Aseyev . . . . 4642 1 5 J. Wiencek . M. . . 4642 1 6 P. McCray . B. Jr. . 4642 1 7 T. Ganz . . . . 4642 1 8 W. Kearney . R. . . 4642 1 9 B. Tack . F. . . 4642 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DEFENSIN 4642 1 'SOLUTION STRUCTURE' 4642 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Human_beta_defensin_2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Human_beta_defensin_2 _Assembly.Entry_ID 4642 _Assembly.ID 1 _Assembly.Name 'HUMAN BETA-DEFENSIN-2' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4642 1 stop_ 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 BETA-DEFENSIN-2 1 $Human_beta_defensin_2 . . yes native . . . . . 4642 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 8 8 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 4642 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 4642 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 4642 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1FQQ . . . . . . 4642 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HUMAN BETA-DEFENSIN-2' abbreviation 4642 1 'HUMAN BETA-DEFENSIN-2' system 4642 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Human_beta_defensin_2 _Entity.Sf_category entity _Entity.Sf_framecode Human_beta_defensin_2 _Entity.Entry_ID 4642 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HUMAN BETA-DEFENSIN-2' _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 ; GIGDPVTCLKSGAICHPVFC PRRYKQIGTCGLPGTKCCKK P ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no PDB 1E4Q . 'Solution Structure Of The Human Defensin Hbd-2' . . . . . 87.80 37 100.00 100.00 7.27e-12 . . . . 4642 1 . no PDB 1FD3 . 'Human Beta-Defensin 2' . . . . . 100.00 41 100.00 100.00 7.64e-15 . . . . 4642 1 . no PDB 1FD4 . 'Human Beta-Defensin 2' . . . . . 100.00 41 100.00 100.00 7.64e-15 . . . . 4642 1 . no PDB 1FQQ . 'Solution Structure Of Human Beta-Defensin-2' . . . . . 97.56 41 100.00 100.00 2.63e-14 . . . . 4642 1 . no EMBL CAA95992 . 'skin-antimicrobial peptide 1 (SAP1) [Homo sapiens]' . . . . . 100.00 64 100.00 100.00 2.38e-15 . . . . 4642 1 . no EMBL CAB65126 . 'beta-defensin-2 [Homo sapiens]' . . . . . 100.00 64 100.00 100.00 2.38e-15 . . . . 4642 1 . no GenBank AAC33549 . 'beta-defensin 2 [Homo sapiens]' . . . . . 100.00 64 100.00 100.00 2.38e-15 . . . . 4642 1 . no GenBank AAC69554 . 'beta defensin 2; HBD-2 [Homo sapiens]' . . . . . 100.00 64 100.00 100.00 2.38e-15 . . . . 4642 1 . no GenBank AAH69285 . 'Defensin, beta 4 [Homo sapiens]' . . . . . 100.00 64 100.00 100.00 2.38e-15 . . . . 4642 1 . no GenBank AAH93983 . 'Defensin, beta 4 [Homo sapiens]' . . . . . 100.00 64 100.00 100.00 2.38e-15 . . . . 4642 1 . no GenBank AAH93985 . 'Defensin, beta 4 [Homo sapiens]' . . . . . 100.00 64 100.00 100.00 2.38e-15 . . . . 4642 1 . no REF NP_004933 . 'defensin, beta 4 precursor [Homo sapiens]' . . . . . 100.00 64 100.00 100.00 2.38e-15 . . . . 4642 1 . no SWISS-PROT O15263 . 'Beta-defensin 2 precursor (BD-2) (hBD-2) (Defensin, beta 2) (Skin-antimicrobial peptide 1) (SAP1)' . . . . . 100.00 64 100.00 100.00 2.38e-15 . . . . 4642 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HUMAN BETA-DEFENSIN-2' abbreviation 4642 1 'HUMAN BETA-DEFENSIN-2' common 4642 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 . GLY . 4642 1 2 . ILE . 4642 1 3 . GLY . 4642 1 4 . ASP . 4642 1 5 . PRO . 4642 1 6 . VAL . 4642 1 7 . THR . 4642 1 8 . CYS . 4642 1 9 . LEU . 4642 1 10 . LYS . 4642 1 11 . SER . 4642 1 12 . GLY . 4642 1 13 . ALA . 4642 1 14 . ILE . 4642 1 15 . CYS . 4642 1 16 . HIS . 4642 1 17 . PRO . 4642 1 18 . VAL . 4642 1 19 . PHE . 4642 1 20 . CYS . 4642 1 21 . PRO . 4642 1 22 . ARG . 4642 1 23 . ARG . 4642 1 24 . TYR . 4642 1 25 . LYS . 4642 1 26 . GLN . 4642 1 27 . ILE . 4642 1 28 . GLY . 4642 1 29 . THR . 4642 1 30 . CYS . 4642 1 31 . GLY . 4642 1 32 . LEU . 4642 1 33 . PRO . 4642 1 34 . GLY . 4642 1 35 . THR . 4642 1 36 . LYS . 4642 1 37 . CYS . 4642 1 38 . CYS . 4642 1 39 . LYS . 4642 1 40 . LYS . 4642 1 41 . PRO . 4642 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 4642 1 . ILE 2 2 4642 1 . GLY 3 3 4642 1 . ASP 4 4 4642 1 . PRO 5 5 4642 1 . VAL 6 6 4642 1 . THR 7 7 4642 1 . CYS 8 8 4642 1 . LEU 9 9 4642 1 . LYS 10 10 4642 1 . SER 11 11 4642 1 . GLY 12 12 4642 1 . ALA 13 13 4642 1 . ILE 14 14 4642 1 . CYS 15 15 4642 1 . HIS 16 16 4642 1 . PRO 17 17 4642 1 . VAL 18 18 4642 1 . PHE 19 19 4642 1 . CYS 20 20 4642 1 . PRO 21 21 4642 1 . ARG 22 22 4642 1 . ARG 23 23 4642 1 . TYR 24 24 4642 1 . LYS 25 25 4642 1 . GLN 26 26 4642 1 . ILE 27 27 4642 1 . GLY 28 28 4642 1 . THR 29 29 4642 1 . CYS 30 30 4642 1 . GLY 31 31 4642 1 . LEU 32 32 4642 1 . PRO 33 33 4642 1 . GLY 34 34 4642 1 . THR 35 35 4642 1 . LYS 36 36 4642 1 . CYS 37 37 4642 1 . CYS 38 38 4642 1 . LYS 39 39 4642 1 . LYS 40 40 4642 1 . PRO 41 41 4642 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 4642 _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 $Human_beta_defensin_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 4642 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 4642 _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 $Human_beta_defensin_2 . . . . . . . . . . . . . . . . . . 4642 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4642 _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 'HUMAN BETA-DEFENSIN-2' . . . 1 $Human_beta_defensin_2 . . 0.87 . . mM . . . . 4642 1 2 'sodium phosphate buffer' . . . . . . . 45 . . mM . . . . 4642 1 3 H2O . . . . . . . 90 . . % . . . . 4642 1 4 D2O . . . . . . . 10 . . % . . . . 4642 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4642 _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 'ionic strength' 0.045 . M 4642 1 pH 3.74 . pH 4642 1 pressure 1.013 . atm 4642 1 temperature 298 . K 4642 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4642 _Software.ID 1 _Software.Type . _Software.Name DYANA _Software.Version 1.5 _Software.DOI . _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4642 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 4642 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4642 _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 . . . 4642 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 4642 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4642 1 2 DOF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4642 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4642 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4642 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . . . 4642 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4642 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $sample_1 . 4642 1 2 DOF-COSY 1 $sample_1 . 4642 1 3 TOCSY 1 $sample_1 . 4642 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 GLY HA2 H 1 3.78 . . 2 . . . . . . . . . 4642 1 2 . 1 1 1 1 GLY HA3 H 1 3.72 . . 2 . . . . . . . . . 4642 1 3 . 1 1 2 2 ILE H H 1 8.57 . . 1 . . . . . . . . . 4642 1 4 . 1 1 2 2 ILE HA H 1 3.90 . . 1 . . . . . . . . . 4642 1 5 . 1 1 2 2 ILE HB H 1 1.60 . . 1 . . . . . . . . . 4642 1 6 . 1 1 2 2 ILE HG21 H 1 0.91 . . 1 . . . . . . . . . 4642 1 7 . 1 1 2 2 ILE HG22 H 1 0.91 . . 1 . . . . . . . . . 4642 1 8 . 1 1 2 2 ILE HG23 H 1 0.91 . . 1 . . . . . . . . . 4642 1 9 . 1 1 2 2 ILE HG12 H 1 1.50 . . 2 . . . . . . . . . 4642 1 10 . 1 1 2 2 ILE HG13 H 1 0.85 . . 2 . . . . . . . . . 4642 1 11 . 1 1 2 2 ILE HD11 H 1 0.70 . . 1 . . . . . . . . . 4642 1 12 . 1 1 2 2 ILE HD12 H 1 0.70 . . 1 . . . . . . . . . 4642 1 13 . 1 1 2 2 ILE HD13 H 1 0.70 . . 1 . . . . . . . . . 4642 1 14 . 1 1 3 3 GLY H H 1 9.27 . . 1 . . . . . . . . . 4642 1 15 . 1 1 3 3 GLY HA2 H 1 3.35 . . 1 . . . . . . . . . 4642 1 16 . 1 1 3 3 GLY HA3 H 1 3.35 . . 1 . . . . . . . . . 4642 1 17 . 1 1 4 4 ASP H H 1 7.27 . . 1 . . . . . . . . . 4642 1 18 . 1 1 4 4 ASP HA H 1 4.61 . . 1 . . . . . . . . . 4642 1 19 . 1 1 4 4 ASP HB2 H 1 2.81 . . 2 . . . . . . . . . 4642 1 20 . 1 1 4 4 ASP HB3 H 1 2.51 . . 2 . . . . . . . . . 4642 1 21 . 1 1 5 5 PRO HA H 1 4.09 . . 1 . . . . . . . . . 4642 1 22 . 1 1 5 5 PRO HB2 H 1 2.42 . . 1 . . . . . . . . . 4642 1 23 . 1 1 5 5 PRO HB3 H 1 2.42 . . 1 . . . . . . . . . 4642 1 24 . 1 1 5 5 PRO HG2 H 1 2.10 . . 1 . . . . . . . . . 4642 1 25 . 1 1 5 5 PRO HG3 H 1 2.10 . . 1 . . . . . . . . . 4642 1 26 . 1 1 5 5 PRO HD2 H 1 3.82 . . 2 . . . . . . . . . 4642 1 27 . 1 1 5 5 PRO HD3 H 1 3.62 . . 2 . . . . . . . . . 4642 1 28 . 1 1 6 6 VAL H H 1 7.67 . . 1 . . . . . . . . . 4642 1 29 . 1 1 6 6 VAL HA H 1 3.54 . . 1 . . . . . . . . . 4642 1 30 . 1 1 6 6 VAL HB H 1 2.03 . . 1 . . . . . . . . . 4642 1 31 . 1 1 6 6 VAL HG11 H 1 0.92 . . 2 . . . . . . . . . 4642 1 32 . 1 1 6 6 VAL HG12 H 1 0.92 . . 2 . . . . . . . . . 4642 1 33 . 1 1 6 6 VAL HG13 H 1 0.92 . . 2 . . . . . . . . . 4642 1 34 . 1 1 6 6 VAL HG21 H 1 0.82 . . 2 . . . . . . . . . 4642 1 35 . 1 1 6 6 VAL HG22 H 1 0.82 . . 2 . . . . . . . . . 4642 1 36 . 1 1 6 6 VAL HG23 H 1 0.82 . . 2 . . . . . . . . . 4642 1 37 . 1 1 7 7 THR H H 1 8.84 . . 1 . . . . . . . . . 4642 1 38 . 1 1 7 7 THR HA H 1 3.62 . . 1 . . . . . . . . . 4642 1 39 . 1 1 7 7 THR HB H 1 3.78 . . 1 . . . . . . . . . 4642 1 40 . 1 1 7 7 THR HG21 H 1 1.16 . . 1 . . . . . . . . . 4642 1 41 . 1 1 7 7 THR HG22 H 1 1.16 . . 1 . . . . . . . . . 4642 1 42 . 1 1 7 7 THR HG23 H 1 1.16 . . 1 . . . . . . . . . 4642 1 43 . 1 1 8 8 CYS H H 1 7.50 . . 1 . . . . . . . . . 4642 1 44 . 1 1 8 8 CYS HA H 1 3.90 . . 1 . . . . . . . . . 4642 1 45 . 1 1 8 8 CYS HB2 H 1 2.79 . . 1 . . . . . . . . . 4642 1 46 . 1 1 8 8 CYS HB3 H 1 2.79 . . 1 . . . . . . . . . 4642 1 47 . 1 1 9 9 LEU H H 1 7.83 . . 1 . . . . . . . . . 4642 1 48 . 1 1 9 9 LEU HA H 1 4.28 . . 1 . . . . . . . . . 4642 1 49 . 1 1 9 9 LEU HB2 H 1 1.69 . . 2 . . . . . . . . . 4642 1 50 . 1 1 9 9 LEU HB3 H 1 1.64 . . 2 . . . . . . . . . 4642 1 51 . 1 1 9 9 LEU HG H 1 1.79 . . 1 . . . . . . . . . 4642 1 52 . 1 1 9 9 LEU HD11 H 1 0.85 . . 1 . . . . . . . . . 4642 1 53 . 1 1 9 9 LEU HD12 H 1 0.85 . . 1 . . . . . . . . . 4642 1 54 . 1 1 9 9 LEU HD13 H 1 0.85 . . 1 . . . . . . . . . 4642 1 55 . 1 1 9 9 LEU HD21 H 1 0.85 . . 1 . . . . . . . . . 4642 1 56 . 1 1 9 9 LEU HD22 H 1 0.85 . . 1 . . . . . . . . . 4642 1 57 . 1 1 9 9 LEU HD23 H 1 0.85 . . 1 . . . . . . . . . 4642 1 58 . 1 1 10 10 LYS H H 1 8.30 . . 1 . . . . . . . . . 4642 1 59 . 1 1 10 10 LYS HA H 1 4.05 . . 1 . . . . . . . . . 4642 1 60 . 1 1 10 10 LYS HB2 H 1 1.83 . . 2 . . . . . . . . . 4642 1 61 . 1 1 10 10 LYS HB3 H 1 1.72 . . 2 . . . . . . . . . 4642 1 62 . 1 1 10 10 LYS HG2 H 1 1.41 . . 1 . . . . . . . . . 4642 1 63 . 1 1 10 10 LYS HG3 H 1 1.41 . . 1 . . . . . . . . . 4642 1 64 . 1 1 10 10 LYS HD2 H 1 1.53 . . 1 . . . . . . . . . 4642 1 65 . 1 1 10 10 LYS HD3 H 1 1.53 . . 1 . . . . . . . . . 4642 1 66 . 1 1 10 10 LYS HE2 H 1 2.81 . . 1 . . . . . . . . . 4642 1 67 . 1 1 10 10 LYS HE3 H 1 2.81 . . 1 . . . . . . . . . 4642 1 68 . 1 1 10 10 LYS HZ1 H 1 7.42 . . 5 . . . . . . . . . 4642 1 69 . 1 1 10 10 LYS HZ2 H 1 7.42 . . 5 . . . . . . . . . 4642 1 70 . 1 1 10 10 LYS HZ3 H 1 7.42 . . 5 . . . . . . . . . 4642 1 71 . 1 1 11 11 SER H H 1 7.50 . . 1 . . . . . . . . . 4642 1 72 . 1 1 11 11 SER HA H 1 4.44 . . 1 . . . . . . . . . 4642 1 73 . 1 1 11 11 SER HB2 H 1 3.89 . . 1 . . . . . . . . . 4642 1 74 . 1 1 11 11 SER HB3 H 1 3.89 . . 1 . . . . . . . . . 4642 1 75 . 1 1 12 12 GLY H H 1 7.97 . . 1 . . . . . . . . . 4642 1 76 . 1 1 12 12 GLY HA2 H 1 3.93 . . 2 . . . . . . . . . 4642 1 77 . 1 1 12 12 GLY HA3 H 1 3.75 . . 2 . . . . . . . . . 4642 1 78 . 1 1 13 13 ALA H H 1 7.02 . . 1 . . . . . . . . . 4642 1 79 . 1 1 13 13 ALA HA H 1 4.80 . . 1 . . . . . . . . . 4642 1 80 . 1 1 13 13 ALA HB1 H 1 1.15 . . 1 . . . . . . . . . 4642 1 81 . 1 1 13 13 ALA HB2 H 1 1.15 . . 1 . . . . . . . . . 4642 1 82 . 1 1 13 13 ALA HB3 H 1 1.15 . . 1 . . . . . . . . . 4642 1 83 . 1 1 14 14 ILE H H 1 8.37 . . 1 . . . . . . . . . 4642 1 84 . 1 1 14 14 ILE HA H 1 4.64 . . 1 . . . . . . . . . 4642 1 85 . 1 1 14 14 ILE HB H 1 1.78 . . 1 . . . . . . . . . 4642 1 86 . 1 1 14 14 ILE HG21 H 1 0.85 . . 1 . . . . . . . . . 4642 1 87 . 1 1 14 14 ILE HG22 H 1 0.85 . . 1 . . . . . . . . . 4642 1 88 . 1 1 14 14 ILE HG23 H 1 0.85 . . 1 . . . . . . . . . 4642 1 89 . 1 1 14 14 ILE HG12 H 1 1.13 . . 2 . . . . . . . . . 4642 1 90 . 1 1 14 14 ILE HG13 H 1 1.03 . . 2 . . . . . . . . . 4642 1 91 . 1 1 14 14 ILE HD11 H 1 0.51 . . 1 . . . . . . . . . 4642 1 92 . 1 1 14 14 ILE HD12 H 1 0.51 . . 1 . . . . . . . . . 4642 1 93 . 1 1 14 14 ILE HD13 H 1 0.51 . . 1 . . . . . . . . . 4642 1 94 . 1 1 15 15 CYS H H 1 8.48 . . 1 . . . . . . . . . 4642 1 95 . 1 1 15 15 CYS HA H 1 5.50 . . 1 . . . . . . . . . 4642 1 96 . 1 1 15 15 CYS HB2 H 1 2.72 . . 2 . . . . . . . . . 4642 1 97 . 1 1 15 15 CYS HB3 H 1 2.68 . . 2 . . . . . . . . . 4642 1 98 . 1 1 16 16 HIS H H 1 9.58 . . 1 . . . . . . . . . 4642 1 99 . 1 1 16 16 HIS HA H 1 4.83 . . 1 . . . . . . . . . 4642 1 100 . 1 1 16 16 HIS HB2 H 1 3.08 . . 2 . . . . . . . . . 4642 1 101 . 1 1 16 16 HIS HB3 H 1 2.42 . . 2 . . . . . . . . . 4642 1 102 . 1 1 16 16 HIS HD2 H 1 7.25 . . 1 . . . . . . . . . 4642 1 103 . 1 1 16 16 HIS HE1 H 1 7.16 . . 1 . . . . . . . . . 4642 1 104 . 1 1 17 17 PRO HA H 1 4.36 . . 1 . . . . . . . . . 4642 1 105 . 1 1 17 17 PRO HB2 H 1 2.16 . . 1 . . . . . . . . . 4642 1 106 . 1 1 17 17 PRO HB3 H 1 2.16 . . 1 . . . . . . . . . 4642 1 107 . 1 1 17 17 PRO HG2 H 1 1.72 . . 2 . . . . . . . . . 4642 1 108 . 1 1 17 17 PRO HG3 H 1 1.67 . . 2 . . . . . . . . . 4642 1 109 . 1 1 17 17 PRO HD2 H 1 3.41 . . 2 . . . . . . . . . 4642 1 110 . 1 1 17 17 PRO HD3 H 1 2.34 . . 2 . . . . . . . . . 4642 1 111 . 1 1 18 18 VAL H H 1 8.72 . . 1 . . . . . . . . . 4642 1 112 . 1 1 18 18 VAL HA H 1 3.14 . . 1 . . . . . . . . . 4642 1 113 . 1 1 18 18 VAL HB H 1 2.49 . . 1 . . . . . . . . . 4642 1 114 . 1 1 18 18 VAL HG11 H 1 0.89 . . 2 . . . . . . . . . 4642 1 115 . 1 1 18 18 VAL HG12 H 1 0.89 . . 2 . . . . . . . . . 4642 1 116 . 1 1 18 18 VAL HG13 H 1 0.89 . . 2 . . . . . . . . . 4642 1 117 . 1 1 18 18 VAL HG21 H 1 0.81 . . 2 . . . . . . . . . 4642 1 118 . 1 1 18 18 VAL HG22 H 1 0.81 . . 2 . . . . . . . . . 4642 1 119 . 1 1 18 18 VAL HG23 H 1 0.81 . . 2 . . . . . . . . . 4642 1 120 . 1 1 19 19 PHE H H 1 9.27 . . 1 . . . . . . . . . 4642 1 121 . 1 1 19 19 PHE HA H 1 4.80 . . 1 . . . . . . . . . 4642 1 122 . 1 1 19 19 PHE HB2 H 1 2.94 . . 1 . . . . . . . . . 4642 1 123 . 1 1 19 19 PHE HB3 H 1 2.94 . . 1 . . . . . . . . . 4642 1 124 . 1 1 19 19 PHE HD1 H 1 6.91 . . 1 . . . . . . . . . 4642 1 125 . 1 1 19 19 PHE HD2 H 1 6.91 . . 1 . . . . . . . . . 4642 1 126 . 1 1 19 19 PHE HE1 H 1 7.16 . . 1 . . . . . . . . . 4642 1 127 . 1 1 19 19 PHE HE2 H 1 7.16 . . 1 . . . . . . . . . 4642 1 128 . 1 1 19 19 PHE HZ H 1 7.25 . . 1 . . . . . . . . . 4642 1 129 . 1 1 20 20 CYS H H 1 8.87 . . 1 . . . . . . . . . 4642 1 130 . 1 1 20 20 CYS HA H 1 4.96 . . 1 . . . . . . . . . 4642 1 131 . 1 1 20 20 CYS HB2 H 1 2.66 . . 1 . . . . . . . . . 4642 1 132 . 1 1 20 20 CYS HB3 H 1 2.66 . . 1 . . . . . . . . . 4642 1 133 . 1 1 21 21 PRO HA H 1 4.17 . . 1 . . . . . . . . . 4642 1 134 . 1 1 21 21 PRO HB2 H 1 1.98 . . 2 . . . . . . . . . 4642 1 135 . 1 1 21 21 PRO HB3 H 1 1.27 . . 2 . . . . . . . . . 4642 1 136 . 1 1 21 21 PRO HG2 H 1 0.90 . . 2 . . . . . . . . . 4642 1 137 . 1 1 21 21 PRO HG3 H 1 0.85 . . 2 . . . . . . . . . 4642 1 138 . 1 1 21 21 PRO HD2 H 1 2.70 . . 2 . . . . . . . . . 4642 1 139 . 1 1 21 21 PRO HD3 H 1 2.40 . . 2 . . . . . . . . . 4642 1 140 . 1 1 22 22 ARG H H 1 8.30 . . 1 . . . . . . . . . 4642 1 141 . 1 1 22 22 ARG HA H 1 3.91 . . 1 . . . . . . . . . 4642 1 142 . 1 1 22 22 ARG HB2 H 1 1.67 . . 1 . . . . . . . . . 4642 1 143 . 1 1 22 22 ARG HB3 H 1 1.67 . . 1 . . . . . . . . . 4642 1 144 . 1 1 22 22 ARG HG2 H 1 1.62 . . 2 . . . . . . . . . 4642 1 145 . 1 1 22 22 ARG HG3 H 1 1.58 . . 2 . . . . . . . . . 4642 1 146 . 1 1 22 22 ARG HD2 H 1 3.11 . . 1 . . . . . . . . . 4642 1 147 . 1 1 22 22 ARG HD3 H 1 3.11 . . 1 . . . . . . . . . 4642 1 148 . 1 1 22 22 ARG HE H 1 7.15 . . 1 . . . . . . . . . 4642 1 149 . 1 1 23 23 ARG H H 1 8.53 . . 1 . . . . . . . . . 4642 1 150 . 1 1 23 23 ARG HA H 1 3.73 . . 1 . . . . . . . . . 4642 1 151 . 1 1 23 23 ARG HB2 H 1 2.25 . . 1 . . . . . . . . . 4642 1 152 . 1 1 23 23 ARG HB3 H 1 2.25 . . 1 . . . . . . . . . 4642 1 153 . 1 1 23 23 ARG HG2 H 1 1.83 . . 2 . . . . . . . . . 4642 1 154 . 1 1 23 23 ARG HG3 H 1 1.49 . . 2 . . . . . . . . . 4642 1 155 . 1 1 23 23 ARG HD2 H 1 3.09 . . 1 . . . . . . . . . 4642 1 156 . 1 1 23 23 ARG HD3 H 1 3.09 . . 1 . . . . . . . . . 4642 1 157 . 1 1 23 23 ARG HE H 1 7.04 . . 1 . . . . . . . . . 4642 1 158 . 1 1 24 24 TYR H H 1 8.32 . . 1 . . . . . . . . . 4642 1 159 . 1 1 24 24 TYR HA H 1 4.55 . . 1 . . . . . . . . . 4642 1 160 . 1 1 24 24 TYR HB2 H 1 3.20 . . 2 . . . . . . . . . 4642 1 161 . 1 1 24 24 TYR HB3 H 1 2.25 . . 2 . . . . . . . . . 4642 1 162 . 1 1 24 24 TYR HD1 H 1 6.75 . . 1 . . . . . . . . . 4642 1 163 . 1 1 24 24 TYR HD2 H 1 6.75 . . 1 . . . . . . . . . 4642 1 164 . 1 1 24 24 TYR HE1 H 1 6.61 . . 1 . . . . . . . . . 4642 1 165 . 1 1 24 24 TYR HE2 H 1 6.61 . . 1 . . . . . . . . . 4642 1 166 . 1 1 25 25 LYS H H 1 8.43 . . 1 . . . . . . . . . 4642 1 167 . 1 1 25 25 LYS HA H 1 4.45 . . 1 . . . . . . . . . 4642 1 168 . 1 1 25 25 LYS HB2 H 1 1.63 . . 1 . . . . . . . . . 4642 1 169 . 1 1 25 25 LYS HB3 H 1 1.63 . . 1 . . . . . . . . . 4642 1 170 . 1 1 25 25 LYS HG2 H 1 1.29 . . 2 . . . . . . . . . 4642 1 171 . 1 1 25 25 LYS HG3 H 1 1.20 . . 2 . . . . . . . . . 4642 1 172 . 1 1 25 25 LYS HD2 H 1 1.51 . . 1 . . . . . . . . . 4642 1 173 . 1 1 25 25 LYS HD3 H 1 1.51 . . 1 . . . . . . . . . 4642 1 174 . 1 1 25 25 LYS HE2 H 1 2.82 . . 1 . . . . . . . . . 4642 1 175 . 1 1 25 25 LYS HE3 H 1 2.82 . . 1 . . . . . . . . . 4642 1 176 . 1 1 26 26 GLN H H 1 9.03 . . 1 . . . . . . . . . 4642 1 177 . 1 1 26 26 GLN HA H 1 4.73 . . 1 . . . . . . . . . 4642 1 178 . 1 1 26 26 GLN HB2 H 1 1.98 . . 1 . . . . . . . . . 4642 1 179 . 1 1 26 26 GLN HB3 H 1 1.98 . . 1 . . . . . . . . . 4642 1 180 . 1 1 26 26 GLN HG2 H 1 2.36 . . 1 . . . . . . . . . 4642 1 181 . 1 1 26 26 GLN HG3 H 1 2.36 . . 1 . . . . . . . . . 4642 1 182 . 1 1 26 26 GLN HE21 H 1 7.90 . . 2 . . . . . . . . . 4642 1 183 . 1 1 26 26 GLN HE22 H 1 7.26 . . 2 . . . . . . . . . 4642 1 184 . 1 1 27 27 ILE H H 1 8.69 . . 1 . . . . . . . . . 4642 1 185 . 1 1 27 27 ILE HA H 1 4.68 . . 1 . . . . . . . . . 4642 1 186 . 1 1 27 27 ILE HB H 1 2.09 . . 1 . . . . . . . . . 4642 1 187 . 1 1 27 27 ILE HG21 H 1 0.76 . . 1 . . . . . . . . . 4642 1 188 . 1 1 27 27 ILE HG22 H 1 0.76 . . 1 . . . . . . . . . 4642 1 189 . 1 1 27 27 ILE HG23 H 1 0.76 . . 1 . . . . . . . . . 4642 1 190 . 1 1 27 27 ILE HG12 H 1 0.65 . . 2 . . . . . . . . . 4642 1 191 . 1 1 27 27 ILE HG13 H 1 0.61 . . 2 . . . . . . . . . 4642 1 192 . 1 1 27 27 ILE HD11 H 1 0.68 . . 1 . . . . . . . . . 4642 1 193 . 1 1 27 27 ILE HD12 H 1 0.68 . . 1 . . . . . . . . . 4642 1 194 . 1 1 27 27 ILE HD13 H 1 0.68 . . 1 . . . . . . . . . 4642 1 195 . 1 1 28 28 GLY H H 1 7.38 . . 1 . . . . . . . . . 4642 1 196 . 1 1 28 28 GLY HA2 H 1 4.11 . . 2 . . . . . . . . . 4642 1 197 . 1 1 28 28 GLY HA3 H 1 4.55 . . 2 . . . . . . . . . 4642 1 198 . 1 1 29 29 THR H H 1 8.74 . . 1 . . . . . . . . . 4642 1 199 . 1 1 29 29 THR HA H 1 4.80 . . 1 . . . . . . . . . 4642 1 200 . 1 1 29 29 THR HB H 1 4.37 . . 1 . . . . . . . . . 4642 1 201 . 1 1 29 29 THR HG21 H 1 1.06 . . 1 . . . . . . . . . 4642 1 202 . 1 1 29 29 THR HG22 H 1 1.06 . . 1 . . . . . . . . . 4642 1 203 . 1 1 29 29 THR HG23 H 1 1.06 . . 1 . . . . . . . . . 4642 1 204 . 1 1 30 30 CYS H H 1 7.25 . . 1 . . . . . . . . . 4642 1 205 . 1 1 30 30 CYS HA H 1 4.44 . . 1 . . . . . . . . . 4642 1 206 . 1 1 30 30 CYS HB2 H 1 3.09 . . 2 . . . . . . . . . 4642 1 207 . 1 1 30 30 CYS HB3 H 1 2.92 . . 2 . . . . . . . . . 4642 1 208 . 1 1 31 31 GLY H H 1 7.43 . . 1 . . . . . . . . . 4642 1 209 . 1 1 31 31 GLY HA2 H 1 4.23 . . 2 . . . . . . . . . 4642 1 210 . 1 1 31 31 GLY HA3 H 1 3.35 . . 2 . . . . . . . . . 4642 1 211 . 1 1 32 32 LEU H H 1 7.10 . . 1 . . . . . . . . . 4642 1 212 . 1 1 32 32 LEU HA H 1 4.51 . . 1 . . . . . . . . . 4642 1 213 . 1 1 32 32 LEU HB2 H 1 1.49 . . 2 . . . . . . . . . 4642 1 214 . 1 1 32 32 LEU HB3 H 1 1.35 . . 2 . . . . . . . . . 4642 1 215 . 1 1 32 32 LEU HG H 1 1.55 . . 1 . . . . . . . . . 4642 1 216 . 1 1 32 32 LEU HD11 H 1 0.83 . . 2 . . . . . . . . . 4642 1 217 . 1 1 32 32 LEU HD12 H 1 0.83 . . 2 . . . . . . . . . 4642 1 218 . 1 1 32 32 LEU HD13 H 1 0.83 . . 2 . . . . . . . . . 4642 1 219 . 1 1 32 32 LEU HD21 H 1 0.80 . . 2 . . . . . . . . . 4642 1 220 . 1 1 32 32 LEU HD22 H 1 0.80 . . 2 . . . . . . . . . 4642 1 221 . 1 1 32 32 LEU HD23 H 1 0.80 . . 2 . . . . . . . . . 4642 1 222 . 1 1 33 33 PRO HA H 1 4.13 . . 1 . . . . . . . . . 4642 1 223 . 1 1 33 33 PRO HB2 H 1 2.22 . . 2 . . . . . . . . . 4642 1 224 . 1 1 33 33 PRO HB3 H 1 1.79 . . 2 . . . . . . . . . 4642 1 225 . 1 1 33 33 PRO HG2 H 1 1.99 . . 2 . . . . . . . . . 4642 1 226 . 1 1 33 33 PRO HG3 H 1 1.92 . . 2 . . . . . . . . . 4642 1 227 . 1 1 33 33 PRO HD2 H 1 3.75 . . 2 . . . . . . . . . 4642 1 228 . 1 1 33 33 PRO HD3 H 1 3.54 . . 2 . . . . . . . . . 4642 1 229 . 1 1 34 34 GLY H H 1 8.31 . . 1 . . . . . . . . . 4642 1 230 . 1 1 34 34 GLY HA2 H 1 3.85 . . 2 . . . . . . . . . 4642 1 231 . 1 1 34 34 GLY HA3 H 1 3.81 . . 2 . . . . . . . . . 4642 1 232 . 1 1 35 35 THR H H 1 7.67 . . 1 . . . . . . . . . 4642 1 233 . 1 1 35 35 THR HA H 1 4.20 . . 1 . . . . . . . . . 4642 1 234 . 1 1 35 35 THR HB H 1 3.70 . . 1 . . . . . . . . . 4642 1 235 . 1 1 35 35 THR HG21 H 1 0.92 . . 1 . . . . . . . . . 4642 1 236 . 1 1 35 35 THR HG22 H 1 0.92 . . 1 . . . . . . . . . 4642 1 237 . 1 1 35 35 THR HG23 H 1 0.92 . . 1 . . . . . . . . . 4642 1 238 . 1 1 36 36 LYS H H 1 8.37 . . 1 . . . . . . . . . 4642 1 239 . 1 1 36 36 LYS HA H 1 4.37 . . 1 . . . . . . . . . 4642 1 240 . 1 1 36 36 LYS HB2 H 1 1.58 . . 1 . . . . . . . . . 4642 1 241 . 1 1 36 36 LYS HB3 H 1 1.58 . . 1 . . . . . . . . . 4642 1 242 . 1 1 36 36 LYS HG2 H 1 1.11 . . 1 . . . . . . . . . 4642 1 243 . 1 1 36 36 LYS HG3 H 1 1.11 . . 1 . . . . . . . . . 4642 1 244 . 1 1 36 36 LYS HD2 H 1 1.35 . . 2 . . . . . . . . . 4642 1 245 . 1 1 36 36 LYS HD3 H 1 1.22 . . 2 . . . . . . . . . 4642 1 246 . 1 1 36 36 LYS HE2 H 1 2.86 . . 2 . . . . . . . . . 4642 1 247 . 1 1 36 36 LYS HE3 H 1 2.77 . . 2 . . . . . . . . . 4642 1 248 . 1 1 37 37 CYS H H 1 7.90 . . 1 . . . . . . . . . 4642 1 249 . 1 1 37 37 CYS HA H 1 5.08 . . 1 . . . . . . . . . 4642 1 250 . 1 1 37 37 CYS HB2 H 1 2.35 . . 2 . . . . . . . . . 4642 1 251 . 1 1 37 37 CYS HB3 H 1 1.99 . . 2 . . . . . . . . . 4642 1 252 . 1 1 38 38 CYS H H 1 9.65 . . 1 . . . . . . . . . 4642 1 253 . 1 1 38 38 CYS HA H 1 5.31 . . 1 . . . . . . . . . 4642 1 254 . 1 1 38 38 CYS HB2 H 1 2.68 . . 2 . . . . . . . . . 4642 1 255 . 1 1 38 38 CYS HB3 H 1 2.59 . . 2 . . . . . . . . . 4642 1 256 . 1 1 39 39 LYS H H 1 9.82 . . 1 . . . . . . . . . 4642 1 257 . 1 1 39 39 LYS HA H 1 4.46 . . 1 . . . . . . . . . 4642 1 258 . 1 1 39 39 LYS HB2 H 1 1.79 . . 1 . . . . . . . . . 4642 1 259 . 1 1 39 39 LYS HB3 H 1 1.79 . . 1 . . . . . . . . . 4642 1 260 . 1 1 39 39 LYS HG2 H 1 1.26 . . 1 . . . . . . . . . 4642 1 261 . 1 1 39 39 LYS HG3 H 1 1.26 . . 1 . . . . . . . . . 4642 1 262 . 1 1 39 39 LYS HD2 H 1 1.48 . . 1 . . . . . . . . . 4642 1 263 . 1 1 39 39 LYS HD3 H 1 1.48 . . 1 . . . . . . . . . 4642 1 264 . 1 1 39 39 LYS HE2 H 1 2.94 . . 1 . . . . . . . . . 4642 1 265 . 1 1 39 39 LYS HE3 H 1 2.94 . . 1 . . . . . . . . . 4642 1 266 . 1 1 39 39 LYS HZ1 H 1 7.43 . . 5 . . . . . . . . . 4642 1 267 . 1 1 39 39 LYS HZ2 H 1 7.43 . . 5 . . . . . . . . . 4642 1 268 . 1 1 39 39 LYS HZ3 H 1 7.43 . . 5 . . . . . . . . . 4642 1 269 . 1 1 40 40 LYS H H 1 8.51 . . 1 . . . . . . . . . 4642 1 270 . 1 1 40 40 LYS HA H 1 3.58 . . 1 . . . . . . . . . 4642 1 271 . 1 1 40 40 LYS HB2 H 1 1.39 . . 2 . . . . . . . . . 4642 1 272 . 1 1 40 40 LYS HB3 H 1 1.15 . . 2 . . . . . . . . . 4642 1 273 . 1 1 40 40 LYS HG2 H 1 1.01 . . 1 . . . . . . . . . 4642 1 274 . 1 1 40 40 LYS HG3 H 1 1.01 . . 1 . . . . . . . . . 4642 1 275 . 1 1 40 40 LYS HD2 H 1 1.40 . . 1 . . . . . . . . . 4642 1 276 . 1 1 40 40 LYS HD3 H 1 1.40 . . 1 . . . . . . . . . 4642 1 277 . 1 1 40 40 LYS HE2 H 1 2.75 . . 1 . . . . . . . . . 4642 1 278 . 1 1 40 40 LYS HE3 H 1 2.75 . . 1 . . . . . . . . . 4642 1 279 . 1 1 41 41 PRO HA H 1 4.05 . . 1 . . . . . . . . . 4642 1 280 . 1 1 41 41 PRO HB2 H 1 2.02 . . 1 . . . . . . . . . 4642 1 281 . 1 1 41 41 PRO HB3 H 1 2.02 . . 1 . . . . . . . . . 4642 1 282 . 1 1 41 41 PRO HG2 H 1 1.72 . . 2 . . . . . . . . . 4642 1 283 . 1 1 41 41 PRO HG3 H 1 1.57 . . 2 . . . . . . . . . 4642 1 284 . 1 1 41 41 PRO HD2 H 1 3.09 . . 2 . . . . . . . . . 4642 1 285 . 1 1 41 41 PRO HD3 H 1 2.90 . . 2 . . . . . . . . . 4642 1 stop_ save_