data_19833 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19833 _Entry.Title ; LsbB TFE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-05 _Entry.Accession_date 2014-03-05 _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 _Entry.Details 'Structure function studies of LsbB' _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 'Per Eugen' Kristiansen . . . 19833 2 Kirill Ovchinnikov . . . 19833 3 'Dzung Bao' Diep . . . 19833 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' . 19833 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Bacteriocin . 19833 helix . 19833 LsbB . 19833 'TFE Water' . 19833 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19833 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 92 19833 '15N chemical shifts' 31 19833 '1H chemical shifts' 234 19833 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 . . 2014-09-29 2014-03-05 update BMRB 'update entry citation' 19833 1 . . 2014-07-14 2014-03-05 original author 'original release' 19833 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19832 'antimicrobial peptide LsbB in DPC micelles' 19833 PDB 2MLV 'BMRB Entry Tracking System' 19833 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19833 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.M114.579698 _Citation.PubMed_ID 24993828 _Citation.Full_citation . _Citation.Title 'Defining the Structure and Receptor Binding Domain of the Leaderless Bacteriocin LsbB.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 289 _Citation.Journal_issue 34 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 23838 _Citation.Page_last 23845 _Citation.Year 2014 _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 Kirill Ovchinnikov K. V. . 19833 1 2 Per Kristiansen P. E. . 19833 1 3 Gordana Uzelac G. . . 19833 1 4 Ljubisa Topisirovic L. . . 19833 1 5 Milan Kojic M. . . 19833 1 6 Jon Nissen-Meyer J. . . 19833 1 7 Ingolf Nes I. F. . 19833 1 8 Dzung Diep D. B. . 19833 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19833 _Assembly.ID 1 _Assembly.Name 'antimicrobial peptide LsbB' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 3409.9902 _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 'antimicrobial peptide LsbB' 1 $Molecule_1 A . yes native no no . . . 19833 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Molecule_1 _Entity.Sf_category entity _Entity.Sf_framecode Molecule_1 _Entity.Entry_ID 19833 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Molecule_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKTILRFVAGYDIASHKKKT GGYPWERGKA ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3409.9902 _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 BMRB 19832 . Molecule_1 . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19833 1 2 no PDB 2MLU . "Structure Of The Antimicrobial Peptide Lsbb In Dpc Micelles" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19833 1 3 no PDB 2MLV . "Structure Of The Antimicrobial Peptide Lsbb In Tfe/water" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19833 1 4 no GB AAP73814 . "LsbB [Lactococcus lactis subsp. lactis]" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19833 1 5 no GB AGY45983 . "hypothetical protein P620_13655 [Lactococcus lactis subsp. lactis KLDS 4.0325]" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19833 1 6 no REF NP_861549 . "LsbB [Lactococcus lactis subsp. lactis]" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19833 1 7 no REF WP_011116717 . "LsbB [Lactococcus lactis]" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19833 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 MET . 19833 1 2 2 LYS . 19833 1 3 3 THR . 19833 1 4 4 ILE . 19833 1 5 5 LEU . 19833 1 6 6 ARG . 19833 1 7 7 PHE . 19833 1 8 8 VAL . 19833 1 9 9 ALA . 19833 1 10 10 GLY . 19833 1 11 11 TYR . 19833 1 12 12 ASP . 19833 1 13 13 ILE . 19833 1 14 14 ALA . 19833 1 15 15 SER . 19833 1 16 16 HIS . 19833 1 17 17 LYS . 19833 1 18 18 LYS . 19833 1 19 19 LYS . 19833 1 20 20 THR . 19833 1 21 21 GLY . 19833 1 22 22 GLY . 19833 1 23 23 TYR . 19833 1 24 24 PRO . 19833 1 25 25 TRP . 19833 1 26 26 GLU . 19833 1 27 27 ARG . 19833 1 28 28 GLY . 19833 1 29 29 LYS . 19833 1 30 30 ALA . 19833 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 . MET 1 1 19833 1 . LYS 2 2 19833 1 . THR 3 3 19833 1 . ILE 4 4 19833 1 . LEU 5 5 19833 1 . ARG 6 6 19833 1 . PHE 7 7 19833 1 . VAL 8 8 19833 1 . ALA 9 9 19833 1 . GLY 10 10 19833 1 . TYR 11 11 19833 1 . ASP 12 12 19833 1 . ILE 13 13 19833 1 . ALA 14 14 19833 1 . SER 15 15 19833 1 . HIS 16 16 19833 1 . LYS 17 17 19833 1 . LYS 18 18 19833 1 . LYS 19 19 19833 1 . THR 20 20 19833 1 . GLY 21 21 19833 1 . GLY 22 22 19833 1 . TYR 23 23 19833 1 . PRO 24 24 19833 1 . TRP 25 25 19833 1 . GLU 26 26 19833 1 . ARG 27 27 19833 1 . GLY 28 28 19833 1 . LYS 29 29 19833 1 . ALA 30 30 19833 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 19833 _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 $Molecule_1 . 1358 organism . 'Lactococcus lactis' Firmicutes . . Bacteria . Lactococcus lactis 'BGMN1 5' . . . . . . . . . . . . . . . . . . . . 19833 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 19833 _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 $Molecule_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19833 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19833 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'LsbB in 50% TFE' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 Molecule_1 'natural abundance' . . 1 $Molecule_1 . . 1.0 . . mM 0.1 . . . 19833 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM 0.02 . . . 19833 1 3 H2O 'natural abundance' . . . . . . 50 . . % . . . . 19833 1 4 TFE '[U-99% 2H]' . . . . . . 50 . . % . . . . 19833 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 19833 _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 pressure 1 . atm 19833 1 temperature 298 0.1 K 19833 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19833 _Software.ID 1 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19833 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19833 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19833 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19833 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19833 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19833 _Software.ID 3 _Software.Name TALOS _Software.Version + _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19833 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19833 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19833 _Software.ID 4 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19833 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19833 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19833 _Software.ID 5 _Software.Name TOPSPIN _Software.Version 2.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19833 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19833 5 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 19833 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19833 _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 Bruker Avance . 600 . . . 19833 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 19833 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19833 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19833 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19833 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19833 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19833 1 6 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19833 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 19833 _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 C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 19833 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19833 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132918 . . . . . . . . . 19833 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19833 _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 'Origin xeasy file /home/ccpn/svn_web/ccpnmrweb/webapps/uploads/W3iR4hF8lY3tQ8tC9lG1zT7gJ2hJ1qX8sO0sX7bD3wV9vZ3cZ5jZ8fX8oA0z/LsbB-DPC-NOESY200ms-131021-final.prot' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19833 1 2 '2D DQF-COSY' . . . 19833 1 3 '2D 1H-1H TOCSY' . . . 19833 1 4 '2D 1H-13C HSQC' . . . 19833 1 5 '2D 1H-1H NOESY' . . . 19833 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 1 1 MET HA H 1 4.254 0.03 . 1 . 2 . A 1 MET HA . 19833 1 2 . 1 1 1 1 MET HB2 H 1 2.251 0.03 . 1 . 4 . A 1 MET HB2 . 19833 1 3 . 1 1 1 1 MET HB3 H 1 2.304 0.03 . 1 . 5 . A 1 MET HB3 . 19833 1 4 . 1 1 1 1 MET HG2 H 1 2.715 0.03 . 1 . 285 . A 1 MET HG2 . 19833 1 5 . 1 1 1 1 MET HG3 H 1 2.715 0.03 . 1 . 7 . A 1 MET HG3 . 19833 1 6 . 1 1 1 1 MET HE1 H 1 2.164 0.03 . 1 . 8 . A 1 MET HE1 . 19833 1 7 . 1 1 1 1 MET HE2 H 1 2.164 0.03 . 1 . 8 . A 1 MET HE2 . 19833 1 8 . 1 1 1 1 MET HE3 H 1 2.164 0.03 . 1 . 8 . A 1 MET HE3 . 19833 1 9 . 1 1 1 1 MET CA C 13 55.440 0.10 . 1 . 1 . A 1 MET CA . 19833 1 10 . 1 1 1 1 MET CB C 13 33.277 0.10 . 1 . 3 . A 1 MET CB . 19833 1 11 . 1 1 1 1 MET CG C 13 31.310 0.10 . 1 . 6 . A 1 MET CG . 19833 1 12 . 1 1 1 1 MET CE C 13 17.101 0.10 . 1 . 9 . A 1 MET CE . 19833 1 13 . 1 1 2 2 LYS H H 1 9.055 0.03 . 1 . 11 . A 2 LYS H . 19833 1 14 . 1 1 2 2 LYS HA H 1 4.398 0.03 . 1 . 13 . A 2 LYS HA . 19833 1 15 . 1 1 2 2 LYS HB2 H 1 2.024 0.03 . 1 . 15 . A 2 LYS HB2 . 19833 1 16 . 1 1 2 2 LYS HB3 H 1 1.917 0.03 . 1 . 16 . A 2 LYS HB3 . 19833 1 17 . 1 1 2 2 LYS HG2 H 1 1.593 0.03 . 1 . 18 . A 2 LYS HG2 . 19833 1 18 . 1 1 2 2 LYS HG3 H 1 1.652 0.03 . 1 . 19 . A 2 LYS HG3 . 19833 1 19 . 1 1 2 2 LYS HD2 H 1 1.801 0.03 . 1 . 21 . A 2 LYS HD2 . 19833 1 20 . 1 1 2 2 LYS HD3 H 1 1.801 0.03 . 1 . 286 . A 2 LYS HD3 . 19833 1 21 . 1 1 2 2 LYS HE2 H 1 3.064 0.03 . 1 . 287 . A 2 LYS HE2 . 19833 1 22 . 1 1 2 2 LYS HE3 H 1 3.064 0.03 . 1 . 22 . A 2 LYS HE3 . 19833 1 23 . 1 1 2 2 LYS HZ1 H 1 7.785 0.03 . 1 . 23 . A 2 LYS HZ1 . 19833 1 24 . 1 1 2 2 LYS HZ2 H 1 7.785 0.03 . 1 . 23 . A 2 LYS HZ2 . 19833 1 25 . 1 1 2 2 LYS HZ3 H 1 7.785 0.03 . 1 . 23 . A 2 LYS HZ3 . 19833 1 26 . 1 1 2 2 LYS CA C 13 57.978 0.10 . 1 . 12 . A 2 LYS CA . 19833 1 27 . 1 1 2 2 LYS CB C 13 33.120 0.10 . 1 . 14 . A 2 LYS CB . 19833 1 28 . 1 1 2 2 LYS CG C 13 25.267 0.10 . 1 . 17 . A 2 LYS CG . 19833 1 29 . 1 1 2 2 LYS CD C 13 29.374 0.10 . 1 . 20 . A 2 LYS CD . 19833 1 30 . 1 1 2 2 LYS N N 15 124.507 0.10 . 1 . 10 . A 2 LYS N . 19833 1 31 . 1 1 3 3 THR H H 1 8.487 0.03 . 1 . 25 . A 3 THR H . 19833 1 32 . 1 1 3 3 THR HA H 1 4.228 0.03 . 1 . 27 . A 3 THR HA . 19833 1 33 . 1 1 3 3 THR HB H 1 4.356 0.03 . 1 . 29 . A 3 THR HB . 19833 1 34 . 1 1 3 3 THR HG21 H 1 1.315 0.03 . 1 . 30 . A 3 THR HG21 . 19833 1 35 . 1 1 3 3 THR HG22 H 1 1.315 0.03 . 1 . 30 . A 3 THR HG22 . 19833 1 36 . 1 1 3 3 THR HG23 H 1 1.315 0.03 . 1 . 30 . A 3 THR HG23 . 19833 1 37 . 1 1 3 3 THR CA C 13 64.622 0.10 . 1 . 26 . A 3 THR CA . 19833 1 38 . 1 1 3 3 THR CB C 13 69.037 0.10 . 1 . 28 . A 3 THR CB . 19833 1 39 . 1 1 3 3 THR CG2 C 13 22.192 0.10 . 1 . 31 . A 3 THR CG2 . 19833 1 40 . 1 1 3 3 THR N N 15 116.151 0.10 . 1 . 24 . A 3 THR N . 19833 1 41 . 1 1 4 4 ILE H H 1 8.561 0.03 . 1 . 33 . A 4 ILE H . 19833 1 42 . 1 1 4 4 ILE HA H 1 4.120 0.03 . 1 . 35 . A 4 ILE HA . 19833 1 43 . 1 1 4 4 ILE HB H 1 2.097 0.03 . 1 . 37 . A 4 ILE HB . 19833 1 44 . 1 1 4 4 ILE HG12 H 1 1.698 0.03 . 1 . 41 . A 4 ILE HG12 . 19833 1 45 . 1 1 4 4 ILE HG13 H 1 1.389 0.03 . 1 . 42 . A 4 ILE HG13 . 19833 1 46 . 1 1 4 4 ILE HG21 H 1 1.057 0.03 . 1 . 38 . A 4 ILE HG21 . 19833 1 47 . 1 1 4 4 ILE HG22 H 1 1.057 0.03 . 1 . 38 . A 4 ILE HG22 . 19833 1 48 . 1 1 4 4 ILE HG23 H 1 1.057 0.03 . 1 . 38 . A 4 ILE HG23 . 19833 1 49 . 1 1 4 4 ILE HD11 H 1 1.003 0.03 . 1 . 43 . A 4 ILE HD11 . 19833 1 50 . 1 1 4 4 ILE HD12 H 1 1.003 0.03 . 1 . 43 . A 4 ILE HD12 . 19833 1 51 . 1 1 4 4 ILE HD13 H 1 1.003 0.03 . 1 . 43 . A 4 ILE HD13 . 19833 1 52 . 1 1 4 4 ILE CA C 13 63.805 0.10 . 1 . 34 . A 4 ILE CA . 19833 1 53 . 1 1 4 4 ILE CB C 13 38.132 0.10 . 1 . 36 . A 4 ILE CB . 19833 1 54 . 1 1 4 4 ILE CG1 C 13 28.781 0.10 . 1 . 40 . A 4 ILE CG1 . 19833 1 55 . 1 1 4 4 ILE CG2 C 13 18.068 0.10 . 1 . 39 . A 4 ILE CG2 . 19833 1 56 . 1 1 4 4 ILE CD1 C 13 13.700 0.10 . 1 . 44 . A 4 ILE CD1 . 19833 1 57 . 1 1 4 4 ILE N N 15 121.254 0.10 . 1 . 32 . A 4 ILE N . 19833 1 58 . 1 1 5 5 LEU H H 1 7.944 0.03 . 1 . 46 . A 5 LEU H . 19833 1 59 . 1 1 5 5 LEU HA H 1 4.198 0.03 . 1 . 48 . A 5 LEU HA . 19833 1 60 . 1 1 5 5 LEU HB2 H 1 1.902 0.03 . 1 . 50 . A 5 LEU HB2 . 19833 1 61 . 1 1 5 5 LEU HB3 H 1 1.677 0.03 . 1 . 51 . A 5 LEU HB3 . 19833 1 62 . 1 1 5 5 LEU HG H 1 1.830 0.03 . 1 . 52 . A 5 LEU HG . 19833 1 63 . 1 1 5 5 LEU HD11 H 1 1.061 0.03 . 1 . 53 . A 5 LEU HD11 . 19833 1 64 . 1 1 5 5 LEU HD12 H 1 1.061 0.03 . 1 . 53 . A 5 LEU HD12 . 19833 1 65 . 1 1 5 5 LEU HD13 H 1 1.061 0.03 . 1 . 53 . A 5 LEU HD13 . 19833 1 66 . 1 1 5 5 LEU HD21 H 1 0.973 0.03 . 1 . 54 . A 5 LEU HD21 . 19833 1 67 . 1 1 5 5 LEU HD22 H 1 0.973 0.03 . 1 . 54 . A 5 LEU HD22 . 19833 1 68 . 1 1 5 5 LEU HD23 H 1 0.973 0.03 . 1 . 54 . A 5 LEU HD23 . 19833 1 69 . 1 1 5 5 LEU CA C 13 57.421 0.10 . 1 . 47 . A 5 LEU CA . 19833 1 70 . 1 1 5 5 LEU CB C 13 41.267 0.10 . 1 . 49 . A 5 LEU CB . 19833 1 71 . 1 1 5 5 LEU CD1 C 13 25.412 0.10 . 1 . 55 . A 5 LEU CD1 . 19833 1 72 . 1 1 5 5 LEU CD2 C 13 23.345 0.10 . 1 . 56 . A 5 LEU CD2 . 19833 1 73 . 1 1 5 5 LEU N N 15 119.718 0.10 . 1 . 45 . A 5 LEU N . 19833 1 74 . 1 1 6 6 ARG H H 1 8.013 0.03 . 1 . 58 . A 6 ARG H . 19833 1 75 . 1 1 6 6 ARG HA H 1 4.143 0.03 . 1 . 60 . A 6 ARG HA . 19833 1 76 . 1 1 6 6 ARG HB2 H 1 1.933 0.03 . 1 . 62 . A 6 ARG HB2 . 19833 1 77 . 1 1 6 6 ARG HB3 H 1 1.933 0.03 . 1 . 288 . A 6 ARG HB3 . 19833 1 78 . 1 1 6 6 ARG HG2 H 1 1.621 0.03 . 1 . 290 . A 6 ARG HG2 . 19833 1 79 . 1 1 6 6 ARG HG3 H 1 1.621 0.03 . 1 . 64 . A 6 ARG HG3 . 19833 1 80 . 1 1 6 6 ARG HD2 H 1 3.218 0.03 . 1 . 289 . A 6 ARG HD2 . 19833 1 81 . 1 1 6 6 ARG HD3 H 1 3.218 0.03 . 1 . 66 . A 6 ARG HD3 . 19833 1 82 . 1 1 6 6 ARG HE H 1 7.454 0.03 . 1 . 68 . A 6 ARG HE . 19833 1 83 . 1 1 6 6 ARG CA C 13 58.865 0.10 . 1 . 59 . A 6 ARG CA . 19833 1 84 . 1 1 6 6 ARG CB C 13 29.861 0.10 . 1 . 61 . A 6 ARG CB . 19833 1 85 . 1 1 6 6 ARG CG C 13 27.408 0.10 . 1 . 63 . A 6 ARG CG . 19833 1 86 . 1 1 6 6 ARG CD C 13 43.576 0.10 . 1 . 65 . A 6 ARG CD . 19833 1 87 . 1 1 6 6 ARG N N 15 118.685 0.10 . 1 . 57 . A 6 ARG N . 19833 1 88 . 1 1 6 6 ARG NE N 15 85.44 0.10 . 1 . 67 . A 6 ARG NE . 19833 1 89 . 1 1 7 7 PHE H H 1 7.950 0.03 . 1 . 70 . A 7 PHE H . 19833 1 90 . 1 1 7 7 PHE HA H 1 4.496 0.03 . 1 . 71 . A 7 PHE HA . 19833 1 91 . 1 1 7 7 PHE HB2 H 1 3.353 0.03 . 1 . 73 . A 7 PHE HB2 . 19833 1 92 . 1 1 7 7 PHE HB3 H 1 3.292 0.03 . 1 . 74 . A 7 PHE HB3 . 19833 1 93 . 1 1 7 7 PHE HD1 H 1 7.365 0.03 . 3 . 75 . A 7 PHE HD1 . 19833 1 94 . 1 1 7 7 PHE HD2 H 1 7.365 0.03 . 3 . 75 . A 7 PHE HD2 . 19833 1 95 . 1 1 7 7 PHE HE1 H 1 7.359 0.03 . 3 . 76 . A 7 PHE HE1 . 19833 1 96 . 1 1 7 7 PHE HE2 H 1 7.359 0.03 . 3 . 76 . A 7 PHE HE2 . 19833 1 97 . 1 1 7 7 PHE HZ H 1 7.314 0.03 . 1 . 80 . A 7 PHE HZ . 19833 1 98 . 1 1 7 7 PHE CB C 13 39.337 0.10 . 1 . 72 . A 7 PHE CB . 19833 1 99 . 1 1 7 7 PHE CD1 C 13 131.773 0.10 . 3 . 77 . A 7 PHE CD1 . 19833 1 100 . 1 1 7 7 PHE CD2 C 13 131.773 0.10 . 3 . 77 . A 7 PHE CD2 . 19833 1 101 . 1 1 7 7 PHE CE1 C 13 131.308 0.10 . 3 . 78 . A 7 PHE CE1 . 19833 1 102 . 1 1 7 7 PHE CE2 C 13 131.308 0.10 . 3 . 78 . A 7 PHE CE2 . 19833 1 103 . 1 1 7 7 PHE CZ C 13 129.955 0.10 . 1 . 79 . A 7 PHE CZ . 19833 1 104 . 1 1 7 7 PHE N N 15 118.774 0.10 . 1 . 69 . A 7 PHE N . 19833 1 105 . 1 1 8 8 VAL H H 1 8.014 0.03 . 1 . 82 . A 8 VAL H . 19833 1 106 . 1 1 8 8 VAL HA H 1 3.906 0.03 . 1 . 84 . A 8 VAL HA . 19833 1 107 . 1 1 8 8 VAL HB H 1 2.346 0.03 . 1 . 86 . A 8 VAL HB . 19833 1 108 . 1 1 8 8 VAL HG11 H 1 1.078 0.03 . 1 . 87 . A 8 VAL HG11 . 19833 1 109 . 1 1 8 8 VAL HG12 H 1 1.078 0.03 . 1 . 87 . A 8 VAL HG12 . 19833 1 110 . 1 1 8 8 VAL HG13 H 1 1.078 0.03 . 1 . 87 . A 8 VAL HG13 . 19833 1 111 . 1 1 8 8 VAL HG21 H 1 1.178 0.03 . 1 . 88 . A 8 VAL HG21 . 19833 1 112 . 1 1 8 8 VAL HG22 H 1 1.178 0.03 . 1 . 88 . A 8 VAL HG22 . 19833 1 113 . 1 1 8 8 VAL HG23 H 1 1.178 0.03 . 1 . 88 . A 8 VAL HG23 . 19833 1 114 . 1 1 8 8 VAL CA C 13 65.115 0.10 . 1 . 83 . A 8 VAL CA . 19833 1 115 . 1 1 8 8 VAL CB C 13 32.073 0.10 . 1 . 85 . A 8 VAL CB . 19833 1 116 . 1 1 8 8 VAL CG1 C 13 21.925 0.10 . 1 . 89 . A 8 VAL CG1 . 19833 1 117 . 1 1 8 8 VAL CG2 C 13 22.110 0.10 . 1 . 90 . A 8 VAL CG2 . 19833 1 118 . 1 1 8 8 VAL N N 15 116.545 0.10 . 1 . 81 . A 8 VAL N . 19833 1 119 . 1 1 9 9 ALA H H 1 8.087 0.03 . 1 . 92 . A 9 ALA H . 19833 1 120 . 1 1 9 9 ALA HA H 1 4.241 0.03 . 1 . 94 . A 9 ALA HA . 19833 1 121 . 1 1 9 9 ALA HB1 H 1 1.557 0.03 . 1 . 95 . A 9 ALA HB1 . 19833 1 122 . 1 1 9 9 ALA HB2 H 1 1.557 0.03 . 1 . 95 . A 9 ALA HB2 . 19833 1 123 . 1 1 9 9 ALA HB3 H 1 1.557 0.03 . 1 . 95 . A 9 ALA HB3 . 19833 1 124 . 1 1 9 9 ALA CA C 13 54.638 0.10 . 1 . 93 . A 9 ALA CA . 19833 1 125 . 1 1 9 9 ALA CB C 13 18.647 0.10 . 1 . 96 . A 9 ALA CB . 19833 1 126 . 1 1 9 9 ALA N N 15 121.564 0.10 . 1 . 91 . A 9 ALA N . 19833 1 127 . 1 1 10 10 GLY H H 1 8.143 0.03 . 1 . 98 . A 10 GLY H . 19833 1 128 . 1 1 10 10 GLY HA2 H 1 3.997 0.03 . 1 . 291 . A 10 GLY HA2 . 19833 1 129 . 1 1 10 10 GLY HA3 H 1 3.997 0.03 . 1 . 100 . A 10 GLY HA3 . 19833 1 130 . 1 1 10 10 GLY CA C 13 45.414 0.10 . 1 . 99 . A 10 GLY CA . 19833 1 131 . 1 1 10 10 GLY N N 15 104.760 0.10 . 1 . 97 . A 10 GLY N . 19833 1 132 . 1 1 11 11 TYR H H 1 8.010 0.03 . 1 . 102 . A 11 TYR H . 19833 1 133 . 1 1 11 11 TYR HA H 1 4.335 0.03 . 1 . 104 . A 11 TYR HA . 19833 1 134 . 1 1 11 11 TYR HB2 H 1 3.126 0.03 . 1 . 105 . A 11 TYR HB2 . 19833 1 135 . 1 1 11 11 TYR HB3 H 1 2.970 0.03 . 1 . 106 . A 11 TYR HB3 . 19833 1 136 . 1 1 11 11 TYR HD1 H 1 7.084 0.03 . 3 . 107 . A 11 TYR HD1 . 19833 1 137 . 1 1 11 11 TYR HD2 H 1 7.084 0.03 . 3 . 107 . A 11 TYR HD2 . 19833 1 138 . 1 1 11 11 TYR HE1 H 1 6.800 0.03 . 3 . 108 . A 11 TYR HE1 . 19833 1 139 . 1 1 11 11 TYR HE2 H 1 6.800 0.03 . 3 . 108 . A 11 TYR HE2 . 19833 1 140 . 1 1 11 11 TYR CA C 13 60.132 0.10 . 1 . 103 . A 11 TYR CA . 19833 1 141 . 1 1 11 11 TYR CD1 C 13 132.910 0.10 . 3 . 109 . A 11 TYR CD1 . 19833 1 142 . 1 1 11 11 TYR CD2 C 13 132.910 0.10 . 3 . 109 . A 11 TYR CD2 . 19833 1 143 . 1 1 11 11 TYR CE1 C 13 118.175 0.10 . 3 . 110 . A 11 TYR CE1 . 19833 1 144 . 1 1 11 11 TYR CE2 C 13 118.175 0.10 . 3 . 110 . A 11 TYR CE2 . 19833 1 145 . 1 1 11 11 TYR N N 15 121.166 0.10 . 1 . 101 . A 11 TYR N . 19833 1 146 . 1 1 12 12 ASP H H 1 8.416 0.03 . 1 . 112 . A 12 ASP H . 19833 1 147 . 1 1 12 12 ASP HA H 1 4.624 0.03 . 1 . 114 . A 12 ASP HA . 19833 1 148 . 1 1 12 12 ASP HB2 H 1 3.040 0.03 . 1 . 116 . A 12 ASP HB2 . 19833 1 149 . 1 1 12 12 ASP HB3 H 1 2.869 0.03 . 1 . 117 . A 12 ASP HB3 . 19833 1 150 . 1 1 12 12 ASP CA C 13 56.506 0.10 . 1 . 113 . A 12 ASP CA . 19833 1 151 . 1 1 12 12 ASP CB C 13 38.239 0.10 . 1 . 115 . A 12 ASP CB . 19833 1 152 . 1 1 12 12 ASP N N 15 119.461 0.10 . 1 . 111 . A 12 ASP N . 19833 1 153 . 1 1 13 13 ILE H H 1 8.155 0.03 . 1 . 119 . A 13 ILE H . 19833 1 154 . 1 1 13 13 ILE HA H 1 4.002 0.03 . 1 . 121 . A 13 ILE HA . 19833 1 155 . 1 1 13 13 ILE HB H 1 2.006 0.03 . 1 . 123 . A 13 ILE HB . 19833 1 156 . 1 1 13 13 ILE HG12 H 1 1.288 0.03 . 1 . 127 . A 13 ILE HG12 . 19833 1 157 . 1 1 13 13 ILE HG13 H 1 1.695 0.03 . 1 . 128 . A 13 ILE HG13 . 19833 1 158 . 1 1 13 13 ILE HG21 H 1 1.016 0.03 . 1 . 124 . A 13 ILE HG21 . 19833 1 159 . 1 1 13 13 ILE HG22 H 1 1.016 0.03 . 1 . 124 . A 13 ILE HG22 . 19833 1 160 . 1 1 13 13 ILE HG23 H 1 1.016 0.03 . 1 . 124 . A 13 ILE HG23 . 19833 1 161 . 1 1 13 13 ILE HD11 H 1 0.963 0.03 . 1 . 129 . A 13 ILE HD11 . 19833 1 162 . 1 1 13 13 ILE HD12 H 1 0.963 0.03 . 1 . 129 . A 13 ILE HD12 . 19833 1 163 . 1 1 13 13 ILE HD13 H 1 0.963 0.03 . 1 . 129 . A 13 ILE HD13 . 19833 1 164 . 1 1 13 13 ILE CA C 13 63.328 0.10 . 1 . 120 . A 13 ILE CA . 19833 1 165 . 1 1 13 13 ILE CB C 13 38.612 0.10 . 1 . 122 . A 13 ILE CB . 19833 1 166 . 1 1 13 13 ILE CG1 C 13 28.398 0.10 . 1 . 126 . A 13 ILE CG1 . 19833 1 167 . 1 1 13 13 ILE CG2 C 13 17.777 0.10 . 1 . 125 . A 13 ILE CG2 . 19833 1 168 . 1 1 13 13 ILE CD1 C 13 13.533 0.10 . 1 . 130 . A 13 ILE CD1 . 19833 1 169 . 1 1 13 13 ILE N N 15 120.538 0.10 . 1 . 118 . A 13 ILE N . 19833 1 170 . 1 1 14 14 ALA H H 1 8.276 0.03 . 1 . 132 . A 14 ALA H . 19833 1 171 . 1 1 14 14 ALA HA H 1 4.249 0.03 . 1 . 134 . A 14 ALA HA . 19833 1 172 . 1 1 14 14 ALA HB1 H 1 1.481 0.03 . 1 . 135 . A 14 ALA HB1 . 19833 1 173 . 1 1 14 14 ALA HB2 H 1 1.481 0.03 . 1 . 135 . A 14 ALA HB2 . 19833 1 174 . 1 1 14 14 ALA HB3 H 1 1.481 0.03 . 1 . 135 . A 14 ALA HB3 . 19833 1 175 . 1 1 14 14 ALA CA C 13 53.920 0.10 . 1 . 133 . A 14 ALA CA . 19833 1 176 . 1 1 14 14 ALA CB C 13 18.985 0.10 . 1 . 136 . A 14 ALA CB . 19833 1 177 . 1 1 14 14 ALA N N 15 123.708 0.10 . 1 . 131 . A 14 ALA N . 19833 1 178 . 1 1 15 15 SER H H 1 8.068 0.03 . 1 . 138 . A 15 SER H . 19833 1 179 . 1 1 15 15 SER HA H 1 4.306 0.03 . 1 . 140 . A 15 SER HA . 19833 1 180 . 1 1 15 15 SER HB2 H 1 3.795 0.03 . 1 . 142 . A 15 SER HB2 . 19833 1 181 . 1 1 15 15 SER HB3 H 1 3.887 0.03 . 1 . 143 . A 15 SER HB3 . 19833 1 182 . 1 1 15 15 SER CA C 13 59.618 0.10 . 1 . 139 . A 15 SER CA . 19833 1 183 . 1 1 15 15 SER CB C 13 63.522 0.10 . 1 . 141 . A 15 SER CB . 19833 1 184 . 1 1 15 15 SER N N 15 112.747 0.10 . 1 . 137 . A 15 SER N . 19833 1 185 . 1 1 16 16 HIS H H 1 8.161 0.03 . 1 . 145 . A 16 HIS H . 19833 1 186 . 1 1 16 16 HIS HA H 1 4.707 0.03 . 1 . 146 . A 16 HIS HA . 19833 1 187 . 1 1 16 16 HIS HB2 H 1 3.449 0.03 . 1 . 148 . A 16 HIS HB2 . 19833 1 188 . 1 1 16 16 HIS HB3 H 1 3.274 0.03 . 1 . 149 . A 16 HIS HB3 . 19833 1 189 . 1 1 16 16 HIS HD2 H 1 7.408 0.03 . 1 . 152 . A 16 HIS HD2 . 19833 1 190 . 1 1 16 16 HIS HE1 H 1 8.689 0.03 . 1 . 153 . A 16 HIS HE1 . 19833 1 191 . 1 1 16 16 HIS CB C 13 28.688 0.10 . 1 . 147 . A 16 HIS CB . 19833 1 192 . 1 1 16 16 HIS CD2 C 13 120.330 0.10 . 1 . 150 . A 16 HIS CD2 . 19833 1 193 . 1 1 16 16 HIS CE1 C 13 136.524 0.10 . 1 . 151 . A 16 HIS CE1 . 19833 1 194 . 1 1 16 16 HIS N N 15 119.224 0.10 . 1 . 144 . A 16 HIS N . 19833 1 195 . 1 1 17 17 LYS H H 1 8.083 0.03 . 1 . 155 . A 17 LYS H . 19833 1 196 . 1 1 17 17 LYS HA H 1 4.342 0.03 . 1 . 157 . A 17 LYS HA . 19833 1 197 . 1 1 17 17 LYS HB2 H 1 1.917 0.03 . 1 . 158 . A 17 LYS HB2 . 19833 1 198 . 1 1 17 17 LYS HB3 H 1 1.832 0.03 . 1 . 159 . A 17 LYS HB3 . 19833 1 199 . 1 1 17 17 LYS HG2 H 1 1.511 0.03 . 1 . 160 . A 17 LYS HG2 . 19833 1 200 . 1 1 17 17 LYS HG3 H 1 1.511 0.03 . 1 . 294 . A 17 LYS HG3 . 19833 1 201 . 1 1 17 17 LYS HD2 H 1 1.740 0.03 . 1 . 161 . A 17 LYS HD2 . 19833 1 202 . 1 1 17 17 LYS HD3 H 1 1.740 0.03 . 1 . 292 . A 17 LYS HD3 . 19833 1 203 . 1 1 17 17 LYS HE2 H 1 3.050 0.03 . 1 . 162 . A 17 LYS HE2 . 19833 1 204 . 1 1 17 17 LYS HE3 H 1 3.050 0.03 . 1 . 293 . A 17 LYS HE3 . 19833 1 205 . 1 1 17 17 LYS HZ1 H 1 7.629 0.03 . 1 . 163 . A 17 LYS HZ1 . 19833 1 206 . 1 1 17 17 LYS HZ2 H 1 7.629 0.03 . 1 . 163 . A 17 LYS HZ2 . 19833 1 207 . 1 1 17 17 LYS HZ3 H 1 7.629 0.03 . 1 . 163 . A 17 LYS HZ3 . 19833 1 208 . 1 1 17 17 LYS CA C 13 56.868 0.10 . 1 . 156 . A 17 LYS CA . 19833 1 209 . 1 1 17 17 LYS N N 15 120.978 0.10 . 1 . 154 . A 17 LYS N . 19833 1 210 . 1 1 18 18 LYS H H 1 8.235 0.03 . 1 . 165 . A 18 LYS H . 19833 1 211 . 1 1 18 18 LYS HA H 1 4.345 0.03 . 1 . 167 . A 18 LYS HA . 19833 1 212 . 1 1 18 18 LYS HB2 H 1 1.886 0.03 . 1 . 168 . A 18 LYS HB2 . 19833 1 213 . 1 1 18 18 LYS HB3 H 1 1.818 0.03 . 1 . 169 . A 18 LYS HB3 . 19833 1 214 . 1 1 18 18 LYS HG2 H 1 1.487 0.03 . 1 . 170 . A 18 LYS HG2 . 19833 1 215 . 1 1 18 18 LYS HG3 H 1 1.487 0.03 . 1 . 297 . A 18 LYS HG3 . 19833 1 216 . 1 1 18 18 LYS HD2 H 1 1.735 0.03 . 1 . 295 . A 18 LYS HD2 . 19833 1 217 . 1 1 18 18 LYS HD3 H 1 1.735 0.03 . 1 . 171 . A 18 LYS HD3 . 19833 1 218 . 1 1 18 18 LYS HE2 H 1 3.028 0.03 . 1 . 296 . A 18 LYS HE2 . 19833 1 219 . 1 1 18 18 LYS HE3 H 1 3.028 0.03 . 1 . 172 . A 18 LYS HE3 . 19833 1 220 . 1 1 18 18 LYS HZ1 H 1 7.620 0.03 . 1 . 173 . A 18 LYS HZ1 . 19833 1 221 . 1 1 18 18 LYS HZ2 H 1 7.620 0.03 . 1 . 173 . A 18 LYS HZ2 . 19833 1 222 . 1 1 18 18 LYS HZ3 H 1 7.620 0.03 . 1 . 173 . A 18 LYS HZ3 . 19833 1 223 . 1 1 18 18 LYS CA C 13 56.667 0.10 . 1 . 166 . A 18 LYS CA . 19833 1 224 . 1 1 18 18 LYS N N 15 121.764 0.10 . 1 . 164 . A 18 LYS N . 19833 1 225 . 1 1 19 19 LYS H H 1 8.397 0.03 . 1 . 175 . A 19 LYS H . 19833 1 226 . 1 1 19 19 LYS HA H 1 4.415 0.03 . 1 . 177 . A 19 LYS HA . 19833 1 227 . 1 1 19 19 LYS HB2 H 1 1.920 0.03 . 1 . 179 . A 19 LYS HB2 . 19833 1 228 . 1 1 19 19 LYS HB3 H 1 1.841 0.03 . 1 . 180 . A 19 LYS HB3 . 19833 1 229 . 1 1 19 19 LYS HG2 H 1 1.513 0.03 . 1 . 181 . A 19 LYS HG2 . 19833 1 230 . 1 1 19 19 LYS HG3 H 1 1.513 0.03 . 1 . 300 . A 19 LYS HG3 . 19833 1 231 . 1 1 19 19 LYS HD2 H 1 1.733 0.03 . 1 . 183 . A 19 LYS HD2 . 19833 1 232 . 1 1 19 19 LYS HD3 H 1 1.733 0.03 . 1 . 298 . A 19 LYS HD3 . 19833 1 233 . 1 1 19 19 LYS HE2 H 1 3.052 0.03 . 1 . 184 . A 19 LYS HE2 . 19833 1 234 . 1 1 19 19 LYS HE3 H 1 3.052 0.03 . 1 . 299 . A 19 LYS HE3 . 19833 1 235 . 1 1 19 19 LYS HZ1 H 1 7.618 0.03 . 1 . 185 . A 19 LYS HZ1 . 19833 1 236 . 1 1 19 19 LYS HZ2 H 1 7.618 0.03 . 1 . 185 . A 19 LYS HZ2 . 19833 1 237 . 1 1 19 19 LYS HZ3 H 1 7.618 0.03 . 1 . 185 . A 19 LYS HZ3 . 19833 1 238 . 1 1 19 19 LYS CA C 13 56.747 0.10 . 1 . 176 . A 19 LYS CA . 19833 1 239 . 1 1 19 19 LYS CB C 13 33.447 0.10 . 1 . 178 . A 19 LYS CB . 19833 1 240 . 1 1 19 19 LYS CD C 13 29.182 0.10 . 1 . 182 . A 19 LYS CD . 19833 1 241 . 1 1 19 19 LYS N N 15 122.420 0.10 . 1 . 174 . A 19 LYS N . 19833 1 242 . 1 1 20 20 THR H H 1 8.093 0.03 . 1 . 187 . A 20 THR H . 19833 1 243 . 1 1 20 20 THR HA H 1 4.417 0.03 . 1 . 189 . A 20 THR HA . 19833 1 244 . 1 1 20 20 THR HB H 1 4.303 0.03 . 1 . 191 . A 20 THR HB . 19833 1 245 . 1 1 20 20 THR HG21 H 1 1.240 0.03 . 1 . 192 . A 20 THR HG21 . 19833 1 246 . 1 1 20 20 THR HG22 H 1 1.240 0.03 . 1 . 192 . A 20 THR HG22 . 19833 1 247 . 1 1 20 20 THR HG23 H 1 1.240 0.03 . 1 . 192 . A 20 THR HG23 . 19833 1 248 . 1 1 20 20 THR CA C 13 61.883 0.10 . 1 . 188 . A 20 THR CA . 19833 1 249 . 1 1 20 20 THR CB C 13 69.985 0.10 . 1 . 190 . A 20 THR CB . 19833 1 250 . 1 1 20 20 THR CG2 C 13 21.683 0.10 . 1 . 193 . A 20 THR CG2 . 19833 1 251 . 1 1 20 20 THR N N 15 114.054 0.10 . 1 . 186 . A 20 THR N . 19833 1 252 . 1 1 21 21 GLY H H 1 8.360 0.03 . 1 . 195 . A 21 GLY H . 19833 1 253 . 1 1 21 21 GLY HA2 H 1 4.031 0.03 . 1 . 197 . A 21 GLY HA2 . 19833 1 254 . 1 1 21 21 GLY HA3 H 1 3.969 0.03 . 1 . 198 . A 21 GLY HA3 . 19833 1 255 . 1 1 21 21 GLY CA C 13 45.340 0.10 . 1 . 196 . A 21 GLY CA . 19833 1 256 . 1 1 21 21 GLY N N 15 110.822 0.10 . 1 . 194 . A 21 GLY N . 19833 1 257 . 1 1 22 22 GLY H H 1 8.144 0.03 . 1 . 200 . A 22 GLY H . 19833 1 258 . 1 1 22 22 GLY HA2 H 1 3.864 0.03 . 1 . 301 . A 22 GLY HA2 . 19833 1 259 . 1 1 22 22 GLY HA3 H 1 3.864 0.03 . 1 . 202 . A 22 GLY HA3 . 19833 1 260 . 1 1 22 22 GLY CA C 13 44.858 0.10 . 1 . 201 . A 22 GLY CA . 19833 1 261 . 1 1 22 22 GLY N N 15 107.828 0.10 . 1 . 199 . A 22 GLY N . 19833 1 262 . 1 1 23 23 TYR H H 1 7.871 0.03 . 1 . 204 . A 23 TYR H . 19833 1 263 . 1 1 23 23 TYR HA H 1 4.518 0.03 . 1 . 205 . A 23 TYR HA . 19833 1 264 . 1 1 23 23 TYR HB2 H 1 1.998 0.03 . 1 . 206 . A 23 TYR HB2 . 19833 1 265 . 1 1 23 23 TYR HB3 H 1 1.845 0.03 . 1 . 207 . A 23 TYR HB3 . 19833 1 266 . 1 1 23 23 TYR HD1 H 1 7.001 0.03 . 3 . 208 . A 23 TYR HD1 . 19833 1 267 . 1 1 23 23 TYR HD2 H 1 7.001 0.03 . 3 . 208 . A 23 TYR HD2 . 19833 1 268 . 1 1 23 23 TYR HE1 H 1 6.908 0.03 . 3 . 209 . A 23 TYR HE1 . 19833 1 269 . 1 1 23 23 TYR HE2 H 1 6.908 0.03 . 3 . 209 . A 23 TYR HE2 . 19833 1 270 . 1 1 23 23 TYR CD1 C 13 133.023 0.10 . 3 . 210 . A 23 TYR CD1 . 19833 1 271 . 1 1 23 23 TYR CD2 C 13 133.023 0.10 . 3 . 210 . A 23 TYR CD2 . 19833 1 272 . 1 1 23 23 TYR CE1 C 13 118.253 0.10 . 3 . 211 . A 23 TYR CE1 . 19833 1 273 . 1 1 23 23 TYR CE2 C 13 118.253 0.10 . 3 . 211 . A 23 TYR CE2 . 19833 1 274 . 1 1 23 23 TYR N N 15 119.305 0.10 . 1 . 203 . A 23 TYR N . 19833 1 275 . 1 1 24 24 PRO HA H 1 4.391 0.03 . 1 . 214 . A 24 PRO HA . 19833 1 276 . 1 1 24 24 PRO HB2 H 1 2.374 0.03 . 1 . 217 . A 24 PRO HB2 . 19833 1 277 . 1 1 24 24 PRO HB3 H 1 1.957 0.03 . 1 . 216 . A 24 PRO HB3 . 19833 1 278 . 1 1 24 24 PRO HG2 H 1 2.124 0.03 . 1 . 219 . A 24 PRO HG2 . 19833 1 279 . 1 1 24 24 PRO HG3 H 1 1.988 0.03 . 1 . 220 . A 24 PRO HG3 . 19833 1 280 . 1 1 24 24 PRO HD2 H 1 3.343 0.03 . 1 . 221 . A 24 PRO HD2 . 19833 1 281 . 1 1 24 24 PRO HD3 H 1 3.851 0.03 . 1 . 222 . A 24 PRO HD3 . 19833 1 282 . 1 1 24 24 PRO CA C 13 64.648 0.10 . 1 . 213 . A 24 PRO CA . 19833 1 283 . 1 1 24 24 PRO CB C 13 31.704 0.10 . 1 . 215 . A 24 PRO CB . 19833 1 284 . 1 1 24 24 PRO CG C 13 27.677 0.10 . 1 . 218 . A 24 PRO CG . 19833 1 285 . 1 1 24 24 PRO CD C 13 50.370 0.10 . 1 . 212 . A 24 PRO CD . 19833 1 286 . 1 1 25 25 TRP H H 1 6.927 0.03 . 1 . 224 . A 25 TRP H . 19833 1 287 . 1 1 25 25 TRP HA H 1 4.390 0.03 . 1 . 225 . A 25 TRP HA . 19833 1 288 . 1 1 25 25 TRP HB2 H 1 3.535 0.03 . 1 . 227 . A 25 TRP HB2 . 19833 1 289 . 1 1 25 25 TRP HB3 H 1 3.263 0.03 . 1 . 228 . A 25 TRP HB3 . 19833 1 290 . 1 1 25 25 TRP HD1 H 1 7.318 0.03 . 1 . 232 . A 25 TRP HD1 . 19833 1 291 . 1 1 25 25 TRP HE1 H 1 10.728 0.03 . 1 . 236 . A 25 TRP HE1 . 19833 1 292 . 1 1 25 25 TRP HE3 H 1 7.532 0.03 . 1 . 233 . A 25 TRP HE3 . 19833 1 293 . 1 1 25 25 TRP HZ2 H 1 7.162 0.03 . 1 . 239 . A 25 TRP HZ2 . 19833 1 294 . 1 1 25 25 TRP HZ3 H 1 7.072 0.03 . 1 . 237 . A 25 TRP HZ3 . 19833 1 295 . 1 1 25 25 TRP HH2 H 1 6.985 0.03 . 1 . 240 . A 25 TRP HH2 . 19833 1 296 . 1 1 25 25 TRP CB C 13 28.629 0.10 . 1 . 226 . A 25 TRP CB . 19833 1 297 . 1 1 25 25 TRP CD1 C 13 127.609 0.10 . 1 . 229 . A 25 TRP CD1 . 19833 1 298 . 1 1 25 25 TRP CE3 C 13 119.629 0.10 . 1 . 230 . A 25 TRP CE3 . 19833 1 299 . 1 1 25 25 TRP CZ2 C 13 115.402 0.10 . 1 . 235 . A 25 TRP CZ2 . 19833 1 300 . 1 1 25 25 TRP CZ3 C 13 121.569 0.10 . 1 . 234 . A 25 TRP CZ3 . 19833 1 301 . 1 1 25 25 TRP CH2 C 13 124.192 0.10 . 1 . 238 . A 25 TRP CH2 . 19833 1 302 . 1 1 25 25 TRP N N 15 113.569 0.10 . 1 . 223 . A 25 TRP N . 19833 1 303 . 1 1 25 25 TRP NE1 N 15 132.34 0.10 . 1 . 231 . A 25 TRP NE1 . 19833 1 304 . 1 1 26 26 GLU H H 1 7.657 0.03 . 1 . 242 . A 26 GLU H . 19833 1 305 . 1 1 26 26 GLU HA H 1 4.469 0.03 . 1 . 244 . A 26 GLU HA . 19833 1 306 . 1 1 26 26 GLU HB2 H 1 1.985 0.03 . 1 . 246 . A 26 GLU HB2 . 19833 1 307 . 1 1 26 26 GLU HB3 H 1 2.164 0.03 . 1 . 247 . A 26 GLU HB3 . 19833 1 308 . 1 1 26 26 GLU HG2 H 1 2.442 0.03 . 1 . 249 . A 26 GLU HG2 . 19833 1 309 . 1 1 26 26 GLU HG3 H 1 2.208 0.03 . 1 . 250 . A 26 GLU HG3 . 19833 1 310 . 1 1 26 26 GLU CA C 13 55.878 0.10 . 1 . 243 . A 26 GLU CA . 19833 1 311 . 1 1 26 26 GLU CB C 13 28.941 0.10 . 1 . 245 . A 26 GLU CB . 19833 1 312 . 1 1 26 26 GLU CG C 13 33.450 0.10 . 1 . 248 . A 26 GLU CG . 19833 1 313 . 1 1 26 26 GLU N N 15 120.107 0.10 . 1 . 241 . A 26 GLU N . 19833 1 314 . 1 1 27 27 ARG H H 1 8.164 0.03 . 1 . 252 . A 27 ARG H . 19833 1 315 . 1 1 27 27 ARG HA H 1 4.365 0.03 . 1 . 254 . A 27 ARG HA . 19833 1 316 . 1 1 27 27 ARG HB2 H 1 1.970 0.03 . 1 . 256 . A 27 ARG HB2 . 19833 1 317 . 1 1 27 27 ARG HB3 H 1 1.852 0.03 . 1 . 257 . A 27 ARG HB3 . 19833 1 318 . 1 1 27 27 ARG HG2 H 1 1.723 0.03 . 1 . 259 . A 27 ARG HG2 . 19833 1 319 . 1 1 27 27 ARG HG3 H 1 1.723 0.03 . 1 . 303 . A 27 ARG HG3 . 19833 1 320 . 1 1 27 27 ARG HD2 H 1 3.258 0.03 . 1 . 261 . A 27 ARG HD2 . 19833 1 321 . 1 1 27 27 ARG HD3 H 1 3.258 0.03 . 1 . 302 . A 27 ARG HD3 . 19833 1 322 . 1 1 27 27 ARG HE H 1 7.403 0.03 . 1 . 263 . A 27 ARG HE . 19833 1 323 . 1 1 27 27 ARG CA C 13 56.543 0.10 . 1 . 253 . A 27 ARG CA . 19833 1 324 . 1 1 27 27 ARG CB C 13 30.906 0.10 . 1 . 255 . A 27 ARG CB . 19833 1 325 . 1 1 27 27 ARG CG C 13 27.290 0.10 . 1 . 258 . A 27 ARG CG . 19833 1 326 . 1 1 27 27 ARG CD C 13 43.557 0.10 . 1 . 260 . A 27 ARG CD . 19833 1 327 . 1 1 27 27 ARG N N 15 120.913 0.10 . 1 . 251 . A 27 ARG N . 19833 1 328 . 1 1 27 27 ARG NE N 15 85.32 0.10 . 1 . 262 . A 27 ARG NE . 19833 1 329 . 1 1 28 28 GLY H H 1 8.487 0.03 . 1 . 265 . A 28 GLY H . 19833 1 330 . 1 1 28 28 GLY HA2 H 1 4.018 0.03 . 1 . 267 . A 28 GLY HA2 . 19833 1 331 . 1 1 28 28 GLY HA3 H 1 4.018 0.03 . 1 . 304 . A 28 GLY HA3 . 19833 1 332 . 1 1 28 28 GLY CA C 13 45.470 0.10 . 1 . 266 . A 28 GLY CA . 19833 1 333 . 1 1 28 28 GLY N N 15 109.371 0.10 . 1 . 264 . A 28 GLY N . 19833 1 334 . 1 1 29 29 LYS H H 1 8.116 0.03 . 1 . 269 . A 29 LYS H . 19833 1 335 . 1 1 29 29 LYS HA H 1 4.417 0.03 . 1 . 271 . A 29 LYS HA . 19833 1 336 . 1 1 29 29 LYS HB2 H 1 1.924 0.03 . 1 . 273 . A 29 LYS HB2 . 19833 1 337 . 1 1 29 29 LYS HB3 H 1 1.823 0.03 . 1 . 274 . A 29 LYS HB3 . 19833 1 338 . 1 1 29 29 LYS HG2 H 1 1.495 0.03 . 1 . 275 . A 29 LYS HG2 . 19833 1 339 . 1 1 29 29 LYS HG3 H 1 1.495 0.03 . 1 . 307 . A 29 LYS HG3 . 19833 1 340 . 1 1 29 29 LYS HD2 H 1 1.743 0.03 . 1 . 276 . A 29 LYS HD2 . 19833 1 341 . 1 1 29 29 LYS HD3 H 1 1.743 0.03 . 1 . 305 . A 29 LYS HD3 . 19833 1 342 . 1 1 29 29 LYS HE2 H 1 3.059 0.03 . 1 . 277 . A 29 LYS HE2 . 19833 1 343 . 1 1 29 29 LYS HE3 H 1 3.059 0.03 . 1 . 306 . A 29 LYS HE3 . 19833 1 344 . 1 1 29 29 LYS HZ1 H 1 7.615 0.03 . 1 . 278 . A 29 LYS HZ1 . 19833 1 345 . 1 1 29 29 LYS HZ2 H 1 7.615 0.03 . 1 . 278 . A 29 LYS HZ2 . 19833 1 346 . 1 1 29 29 LYS HZ3 H 1 7.615 0.03 . 1 . 278 . A 29 LYS HZ3 . 19833 1 347 . 1 1 29 29 LYS CA C 13 56.055 0.10 . 1 . 270 . A 29 LYS CA . 19833 1 348 . 1 1 29 29 LYS CB C 13 33.128 0.10 . 1 . 272 . A 29 LYS CB . 19833 1 349 . 1 1 29 29 LYS N N 15 120.511 0.10 . 1 . 268 . A 29 LYS N . 19833 1 350 . 1 1 30 30 ALA H H 1 8.326 0.03 . 1 . 280 . A 30 ALA H . 19833 1 351 . 1 1 30 30 ALA HA H 1 4.355 0.03 . 1 . 282 . A 30 ALA HA . 19833 1 352 . 1 1 30 30 ALA HB1 H 1 1.471 0.03 . 1 . 283 . A 30 ALA HB1 . 19833 1 353 . 1 1 30 30 ALA HB2 H 1 1.471 0.03 . 1 . 283 . A 30 ALA HB2 . 19833 1 354 . 1 1 30 30 ALA HB3 H 1 1.471 0.03 . 1 . 283 . A 30 ALA HB3 . 19833 1 355 . 1 1 30 30 ALA CA C 13 52.050 0.10 . 1 . 281 . A 30 ALA CA . 19833 1 356 . 1 1 30 30 ALA CB C 13 19.347 0.10 . 1 . 284 . A 30 ALA CB . 19833 1 357 . 1 1 30 30 ALA N N 15 126.456 0.10 . 1 . 279 . A 30 ALA N . 19833 1 stop_ save_