data_19832 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19832 _Entry.Title ; Structure of the antimicrobial peptide LsbB in DPC micelles ; _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 . _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 . . . 19832 2 Kirill Ovchinnikov . . . 19832 3 'Dzung Bao' Diep . . . 19832 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' . 19832 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Bacteriocin . 19832 DPC . 19832 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19832 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 19832 '15N chemical shifts' 28 19832 '1H chemical shifts' 230 19832 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' 19832 1 . . 2014-07-14 2014-03-05 original author 'original release' 19832 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19833 'antimicrobial peptide LsbB in TFE' 19832 PDB 2MLU 'BMRB Entry Tracking System' 19832 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19832 _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. . 19832 1 2 Per Kristiansen P. E. . 19832 1 3 Gordana Uzelac G. . . 19832 1 4 Ljubisa Topisirovic L. . . 19832 1 5 Milan Kojic M. . . 19832 1 6 Jon Nissen-Meyer J. . . 19832 1 7 Ingolf Nes I. F. . 19832 1 8 Dzung Diep D. B. . 19832 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19832 _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 . . . 19832 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Molecule_1 _Entity.Sf_category entity _Entity.Sf_framecode Molecule_1 _Entity.Entry_ID 19832 _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 19833 . Molecule_1 . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19832 1 2 no PDB 2MLU . "Structure Of The Antimicrobial Peptide Lsbb In Dpc Micelles" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19832 1 3 no PDB 2MLV . "Structure Of The Antimicrobial Peptide Lsbb In Tfe/water" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19832 1 4 no GB AAP73814 . "LsbB [Lactococcus lactis subsp. lactis]" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19832 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 . . . . 19832 1 6 no REF NP_861549 . "LsbB [Lactococcus lactis subsp. lactis]" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19832 1 7 no REF WP_011116717 . "LsbB [Lactococcus lactis]" . . . . . 100.00 30 100.00 100.00 4.12e-12 . . . . 19832 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 . 19832 1 2 2 LYS . 19832 1 3 3 THR . 19832 1 4 4 ILE . 19832 1 5 5 LEU . 19832 1 6 6 ARG . 19832 1 7 7 PHE . 19832 1 8 8 VAL . 19832 1 9 9 ALA . 19832 1 10 10 GLY . 19832 1 11 11 TYR . 19832 1 12 12 ASP . 19832 1 13 13 ILE . 19832 1 14 14 ALA . 19832 1 15 15 SER . 19832 1 16 16 HIS . 19832 1 17 17 LYS . 19832 1 18 18 LYS . 19832 1 19 19 LYS . 19832 1 20 20 THR . 19832 1 21 21 GLY . 19832 1 22 22 GLY . 19832 1 23 23 TYR . 19832 1 24 24 PRO . 19832 1 25 25 TRP . 19832 1 26 26 GLU . 19832 1 27 27 ARG . 19832 1 28 28 GLY . 19832 1 29 29 LYS . 19832 1 30 30 ALA . 19832 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 19832 1 . LYS 2 2 19832 1 . THR 3 3 19832 1 . ILE 4 4 19832 1 . LEU 5 5 19832 1 . ARG 6 6 19832 1 . PHE 7 7 19832 1 . VAL 8 8 19832 1 . ALA 9 9 19832 1 . GLY 10 10 19832 1 . TYR 11 11 19832 1 . ASP 12 12 19832 1 . ILE 13 13 19832 1 . ALA 14 14 19832 1 . SER 15 15 19832 1 . HIS 16 16 19832 1 . LYS 17 17 19832 1 . LYS 18 18 19832 1 . LYS 19 19 19832 1 . THR 20 20 19832 1 . GLY 21 21 19832 1 . GLY 22 22 19832 1 . TYR 23 23 19832 1 . PRO 24 24 19832 1 . TRP 25 25 19832 1 . GLU 26 26 19832 1 . ARG 27 27 19832 1 . GLY 28 28 19832 1 . LYS 29 29 19832 1 . ALA 30 30 19832 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 19832 _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' . . . . . . . . . . . . . . . . . . . . 19832 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 19832 _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' 'not applicable' . . . not applicable . . . . . . . . . . . . . . . . . . . . . . . 19832 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19832 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Molecule_1 'natural abundance' . . 1 $Molecule_1 . . 1.0 . . mM 0.1 . . . 19832 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM 0.02 . . . 19832 1 3 DPC '[U-99% 2H]' . . . . . . 200 . . mM 10 . . . 19832 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19832 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19832 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 19832 _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 19832 1 temperature 298 .1 K 19832 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19832 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19832 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19832 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19832 _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 . . 19832 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19832 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19832 _Software.ID 3 _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' . . 19832 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19832 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19832 _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' . . 19832 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19832 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19832 _Software.ID 5 _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' . . 19832 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19832 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 19832 _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 19832 _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 . . . 19832 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 19832 _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 . . . . . . . . . . . . . . . . 19832 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19832 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19832 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19832 1 5 '2D 1H-!H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19832 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 19832 _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 . . . . . . . . . 19832 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19832 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132918 . . . . . . . . . 19832 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 19832 _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/I9uX5vV4jU7fI4gV1kT6lB1oK3sO2qB2fA6qF2gP5jH3vY4eB7wI2lA8sQ8l/LsbB-DPC130920-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' . . . 19832 1 2 '2D DQF-COSY' . . . 19832 1 3 '2D 1H-1H TOCSY' . . . 19832 1 4 '2D 1H-13C HSQC' . . . 19832 1 5 '2D 1H-!H NOESY' . . . 19832 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 4.247 0.03 . 1 . 2 . A 1 MET HA . 19832 1 2 . 1 1 1 1 MET HB2 H 1 2.294 0.03 . 1 . 4 . A 1 MET HB2 . 19832 1 3 . 1 1 1 1 MET HB3 H 1 2.244 0.03 . 1 . 5 . A 1 MET HB3 . 19832 1 4 . 1 1 1 1 MET HG2 H 1 2.710 0.03 . 1 . 7 . A 1 MET HG2 . 19832 1 5 . 1 1 1 1 MET HG3 H 1 2.710 0.03 . 1 . 287 . A 1 MET HG3 . 19832 1 6 . 1 1 1 1 MET HE1 H 1 2.155 0.03 . 1 . 8 . A 1 MET HE1 . 19832 1 7 . 1 1 1 1 MET HE2 H 1 2.155 0.03 . 1 . 8 . A 1 MET HE2 . 19832 1 8 . 1 1 1 1 MET HE3 H 1 2.155 0.03 . 1 . 8 . A 1 MET HE3 . 19832 1 9 . 1 1 1 1 MET CA C 13 55.221 0.10 . 1 . 1 . A 1 MET CA . 19832 1 10 . 1 1 1 1 MET CB C 13 33.132 0.10 . 1 . 3 . A 1 MET CB . 19832 1 11 . 1 1 1 1 MET CG C 13 31.111 0.10 . 1 . 6 . A 1 MET CG . 19832 1 12 . 1 1 1 1 MET CE C 13 16.912 0.10 . 1 . 9 . A 1 MET CE . 19832 1 13 . 1 1 2 2 LYS H H 1 9.052 0.03 . 1 . 11 . A 2 LYS H . 19832 1 14 . 1 1 2 2 LYS HA H 1 4.384 0.03 . 1 . 12 . A 2 LYS HA . 19832 1 15 . 1 1 2 2 LYS HB2 H 1 2.015 0.03 . 1 . 14 . A 2 LYS HB2 . 19832 1 16 . 1 1 2 2 LYS HB3 H 1 1.912 0.03 . 1 . 15 . A 2 LYS HB3 . 19832 1 17 . 1 1 2 2 LYS HG2 H 1 1.571 0.03 . 1 . 17 . A 2 LYS HG2 . 19832 1 18 . 1 1 2 2 LYS HG3 H 1 1.642 0.03 . 1 . 18 . A 2 LYS HG3 . 19832 1 19 . 1 1 2 2 LYS HD2 H 1 1.787 0.03 . 1 . 288 . A 2 LYS HD2 . 19832 1 20 . 1 1 2 2 LYS HD3 H 1 1.787 0.03 . 1 . 20 . A 2 LYS HD3 . 19832 1 21 . 1 1 2 2 LYS HE2 H 1 3.059 0.03 . 1 . 289 . A 2 LYS HE2 . 19832 1 22 . 1 1 2 2 LYS HE3 H 1 3.059 0.03 . 1 . 21 . A 2 LYS HE3 . 19832 1 23 . 1 1 2 2 LYS HZ1 H 1 7.782 0.03 . 1 . 22 . A 2 LYS HZ1 . 19832 1 24 . 1 1 2 2 LYS HZ2 H 1 7.782 0.03 . 1 . 22 . A 2 LYS HZ2 . 19832 1 25 . 1 1 2 2 LYS HZ3 H 1 7.782 0.03 . 1 . 22 . A 2 LYS HZ3 . 19832 1 26 . 1 1 2 2 LYS CB C 13 32.959 0.10 . 1 . 13 . A 2 LYS CB . 19832 1 27 . 1 1 2 2 LYS CG C 13 25.063 0.10 . 1 . 16 . A 2 LYS CG . 19832 1 28 . 1 1 2 2 LYS CD C 13 29.220 0.10 . 1 . 19 . A 2 LYS CD . 19832 1 29 . 1 1 2 2 LYS N N 15 124.386 0.10 . 1 . 10 . A 2 LYS N . 19832 1 30 . 1 1 3 3 THR H H 1 8.478 0.03 . 1 . 24 . A 3 THR H . 19832 1 31 . 1 1 3 3 THR HA H 1 4.216 0.03 . 1 . 25 . A 3 THR HA . 19832 1 32 . 1 1 3 3 THR HB H 1 4.341 0.03 . 1 . 27 . A 3 THR HB . 19832 1 33 . 1 1 3 3 THR HG21 H 1 1.304 0.03 . 1 . 28 . A 3 THR HG21 . 19832 1 34 . 1 1 3 3 THR HG22 H 1 1.304 0.03 . 1 . 28 . A 3 THR HG22 . 19832 1 35 . 1 1 3 3 THR HG23 H 1 1.304 0.03 . 1 . 28 . A 3 THR HG23 . 19832 1 36 . 1 1 3 3 THR CB C 13 68.928 0.10 . 1 . 26 . A 3 THR CB . 19832 1 37 . 1 1 3 3 THR CG2 C 13 22.036 0.10 . 1 . 29 . A 3 THR CG2 . 19832 1 38 . 1 1 3 3 THR N N 15 116.039 0.10 . 1 . 23 . A 3 THR N . 19832 1 39 . 1 1 4 4 ILE H H 1 8.556 0.03 . 1 . 31 . A 4 ILE H . 19832 1 40 . 1 1 4 4 ILE HA H 1 4.110 0.03 . 1 . 33 . A 4 ILE HA . 19832 1 41 . 1 1 4 4 ILE HB H 1 2.086 0.03 . 1 . 35 . A 4 ILE HB . 19832 1 42 . 1 1 4 4 ILE HG12 H 1 1.377 0.03 . 1 . 39 . A 4 ILE HG12 . 19832 1 43 . 1 1 4 4 ILE HG13 H 1 1.696 0.03 . 1 . 40 . A 4 ILE HG13 . 19832 1 44 . 1 1 4 4 ILE HG21 H 1 1.053 0.03 . 1 . 36 . A 4 ILE HG21 . 19832 1 45 . 1 1 4 4 ILE HG22 H 1 1.053 0.03 . 1 . 36 . A 4 ILE HG22 . 19832 1 46 . 1 1 4 4 ILE HG23 H 1 1.053 0.03 . 1 . 36 . A 4 ILE HG23 . 19832 1 47 . 1 1 4 4 ILE HD11 H 1 0.999 0.03 . 1 . 41 . A 4 ILE HD11 . 19832 1 48 . 1 1 4 4 ILE HD12 H 1 0.999 0.03 . 1 . 41 . A 4 ILE HD12 . 19832 1 49 . 1 1 4 4 ILE HD13 H 1 0.999 0.03 . 1 . 41 . A 4 ILE HD13 . 19832 1 50 . 1 1 4 4 ILE CA C 13 63.572 0.10 . 1 . 32 . A 4 ILE CA . 19832 1 51 . 1 1 4 4 ILE CB C 13 37.954 0.10 . 1 . 34 . A 4 ILE CB . 19832 1 52 . 1 1 4 4 ILE CG1 C 13 28.632 0.10 . 1 . 38 . A 4 ILE CG1 . 19832 1 53 . 1 1 4 4 ILE CG2 C 13 17.882 0.10 . 1 . 37 . A 4 ILE CG2 . 19832 1 54 . 1 1 4 4 ILE CD1 C 13 13.517 0.10 . 1 . 42 . A 4 ILE CD1 . 19832 1 55 . 1 1 4 4 ILE N N 15 121.132 0.10 . 1 . 30 . A 4 ILE N . 19832 1 56 . 1 1 5 5 LEU H H 1 7.935 0.03 . 1 . 44 . A 5 LEU H . 19832 1 57 . 1 1 5 5 LEU HA H 1 4.186 0.03 . 1 . 46 . A 5 LEU HA . 19832 1 58 . 1 1 5 5 LEU HB2 H 1 1.891 0.03 . 1 . 48 . A 5 LEU HB2 . 19832 1 59 . 1 1 5 5 LEU HB3 H 1 1.675 0.03 . 1 . 49 . A 5 LEU HB3 . 19832 1 60 . 1 1 5 5 LEU HG H 1 1.838 0.03 . 1 . 51 . A 5 LEU HG . 19832 1 61 . 1 1 5 5 LEU HD11 H 1 0.965 0.03 . 1 . 52 . A 5 LEU HD11 . 19832 1 62 . 1 1 5 5 LEU HD12 H 1 0.965 0.03 . 1 . 52 . A 5 LEU HD12 . 19832 1 63 . 1 1 5 5 LEU HD13 H 1 0.965 0.03 . 1 . 52 . A 5 LEU HD13 . 19832 1 64 . 1 1 5 5 LEU HD21 H 1 1.053 0.03 . 1 . 53 . A 5 LEU HD21 . 19832 1 65 . 1 1 5 5 LEU HD22 H 1 1.053 0.03 . 1 . 53 . A 5 LEU HD22 . 19832 1 66 . 1 1 5 5 LEU HD23 H 1 1.053 0.03 . 1 . 53 . A 5 LEU HD23 . 19832 1 67 . 1 1 5 5 LEU CA C 13 57.218 0.10 . 1 . 45 . A 5 LEU CA . 19832 1 68 . 1 1 5 5 LEU CB C 13 41.080 0.10 . 1 . 47 . A 5 LEU CB . 19832 1 69 . 1 1 5 5 LEU CG C 13 27.244 0.10 . 1 . 50 . A 5 LEU CG . 19832 1 70 . 1 1 5 5 LEU CD1 C 13 23.190 0.10 . 1 . 54 . A 5 LEU CD1 . 19832 1 71 . 1 1 5 5 LEU CD2 C 13 25.237 0.10 . 1 . 55 . A 5 LEU CD2 . 19832 1 72 . 1 1 5 5 LEU N N 15 119.569 0.10 . 1 . 43 . A 5 LEU N . 19832 1 73 . 1 1 6 6 ARG H H 1 8.008 0.03 . 1 . 56 . A 6 ARG H . 19832 1 74 . 1 1 6 6 ARG HA H 1 4.127 0.03 . 1 . 58 . A 6 ARG HA . 19832 1 75 . 1 1 6 6 ARG HB2 H 1 1.917 0.03 . 1 . 60 . A 6 ARG HB2 . 19832 1 76 . 1 1 6 6 ARG HB3 H 1 1.917 0.03 . 1 . 290 . A 6 ARG HB3 . 19832 1 77 . 1 1 6 6 ARG HG2 H 1 1.608 0.03 . 1 . 292 . A 6 ARG HG2 . 19832 1 78 . 1 1 6 6 ARG HG3 H 1 1.608 0.03 . 1 . 62 . A 6 ARG HG3 . 19832 1 79 . 1 1 6 6 ARG HD2 H 1 3.214 0.03 . 1 . 64 . A 6 ARG HD2 . 19832 1 80 . 1 1 6 6 ARG HD3 H 1 3.214 0.03 . 1 . 291 . A 6 ARG HD3 . 19832 1 81 . 1 1 6 6 ARG HE H 1 7.442 0.03 . 1 . 66 . A 6 ARG HE . 19832 1 82 . 1 1 6 6 ARG CA C 13 58.711 0.10 . 1 . 57 . A 6 ARG CA . 19832 1 83 . 1 1 6 6 ARG CB C 13 29.687 0.10 . 1 . 59 . A 6 ARG CB . 19832 1 84 . 1 1 6 6 ARG CG C 13 27.215 0.10 . 1 . 61 . A 6 ARG CG . 19832 1 85 . 1 1 6 6 ARG CD C 13 43.370 0.10 . 1 . 63 . A 6 ARG CD . 19832 1 86 . 1 1 6 6 ARG NE N 15 85.44 0.10 . 1 . 65 . A 6 ARG NE . 19832 1 87 . 1 1 7 7 PHE H H 1 7.948 0.03 . 1 . 68 . A 7 PHE H . 19832 1 88 . 1 1 7 7 PHE HA H 1 4.478 0.03 . 1 . 69 . A 7 PHE HA . 19832 1 89 . 1 1 7 7 PHE HB2 H 1 3.281 0.03 . 1 . 71 . A 7 PHE HB2 . 19832 1 90 . 1 1 7 7 PHE HB3 H 1 3.346 0.03 . 1 . 72 . A 7 PHE HB3 . 19832 1 91 . 1 1 7 7 PHE HD1 H 1 7.357 0.03 . 3 . 73 . A 7 PHE HD1 . 19832 1 92 . 1 1 7 7 PHE HD2 H 1 7.357 0.03 . 3 . 73 . A 7 PHE HD2 . 19832 1 93 . 1 1 7 7 PHE HE1 H 1 7.312 0.03 . 3 . 74 . A 7 PHE HE1 . 19832 1 94 . 1 1 7 7 PHE HE2 H 1 7.312 0.03 . 3 . 74 . A 7 PHE HE2 . 19832 1 95 . 1 1 7 7 PHE CB C 13 39.113 0.10 . 1 . 70 . A 7 PHE CB . 19832 1 96 . 1 1 7 7 PHE CD1 C 13 131.650 0.10 . 3 . 75 . A 7 PHE CD1 . 19832 1 97 . 1 1 7 7 PHE CD2 C 13 131.650 0.10 . 3 . 75 . A 7 PHE CD2 . 19832 1 98 . 1 1 7 7 PHE CE1 C 13 129.787 0.10 . 3 . 76 . A 7 PHE CE1 . 19832 1 99 . 1 1 7 7 PHE CE2 C 13 129.787 0.10 . 3 . 76 . A 7 PHE CE2 . 19832 1 100 . 1 1 7 7 PHE N N 15 118.637 0.10 . 1 . 67 . A 7 PHE N . 19832 1 101 . 1 1 8 8 VAL H H 1 8.014 0.03 . 1 . 78 . A 8 VAL H . 19832 1 102 . 1 1 8 8 VAL HA H 1 3.893 0.03 . 1 . 80 . A 8 VAL HA . 19832 1 103 . 1 1 8 8 VAL HB H 1 2.343 0.03 . 1 . 82 . A 8 VAL HB . 19832 1 104 . 1 1 8 8 VAL HG11 H 1 1.166 0.03 . 1 . 83 . A 8 VAL HG11 . 19832 1 105 . 1 1 8 8 VAL HG12 H 1 1.166 0.03 . 1 . 83 . A 8 VAL HG12 . 19832 1 106 . 1 1 8 8 VAL HG13 H 1 1.166 0.03 . 1 . 83 . A 8 VAL HG13 . 19832 1 107 . 1 1 8 8 VAL HG21 H 1 1.070 0.03 . 1 . 84 . A 8 VAL HG21 . 19832 1 108 . 1 1 8 8 VAL HG22 H 1 1.070 0.03 . 1 . 84 . A 8 VAL HG22 . 19832 1 109 . 1 1 8 8 VAL HG23 H 1 1.070 0.03 . 1 . 84 . A 8 VAL HG23 . 19832 1 110 . 1 1 8 8 VAL CA C 13 64.965 0.10 . 1 . 79 . A 8 VAL CA . 19832 1 111 . 1 1 8 8 VAL CB C 13 31.865 0.10 . 1 . 81 . A 8 VAL CB . 19832 1 112 . 1 1 8 8 VAL CG1 C 13 21.972 0.10 . 1 . 85 . A 8 VAL CG1 . 19832 1 113 . 1 1 8 8 VAL CG2 C 13 21.768 0.10 . 1 . 86 . A 8 VAL CG2 . 19832 1 114 . 1 1 8 8 VAL N N 15 116.441 0.10 . 1 . 77 . A 8 VAL N . 19832 1 115 . 1 1 9 9 ALA H H 1 8.083 0.03 . 1 . 88 . A 9 ALA H . 19832 1 116 . 1 1 9 9 ALA HA H 1 4.228 0.03 . 1 . 90 . A 9 ALA HA . 19832 1 117 . 1 1 9 9 ALA HB1 H 1 1.552 0.03 . 1 . 91 . A 9 ALA HB1 . 19832 1 118 . 1 1 9 9 ALA HB2 H 1 1.552 0.03 . 1 . 91 . A 9 ALA HB2 . 19832 1 119 . 1 1 9 9 ALA HB3 H 1 1.552 0.03 . 1 . 91 . A 9 ALA HB3 . 19832 1 120 . 1 1 9 9 ALA CA C 13 54.467 0.10 . 1 . 89 . A 9 ALA CA . 19832 1 121 . 1 1 9 9 ALA CB C 13 18.479 0.10 . 1 . 92 . A 9 ALA CB . 19832 1 122 . 1 1 9 9 ALA N N 15 121.442 0.10 . 1 . 87 . A 9 ALA N . 19832 1 123 . 1 1 10 10 GLY H H 1 8.134 0.03 . 1 . 94 . A 10 GLY H . 19832 1 124 . 1 1 10 10 GLY HA2 H 1 3.858 0.03 . 1 . 293 . A 10 GLY HA2 . 19832 1 125 . 1 1 10 10 GLY HA3 H 1 3.858 0.03 . 1 . 96 . A 10 GLY HA3 . 19832 1 126 . 1 1 10 10 GLY CA C 13 44.663 0.10 . 1 . 95 . A 10 GLY CA . 19832 1 127 . 1 1 10 10 GLY N N 15 104.589 0.10 . 1 . 93 . A 10 GLY N . 19832 1 128 . 1 1 11 11 TYR H H 1 8.006 0.03 . 1 . 98 . A 11 TYR H . 19832 1 129 . 1 1 11 11 TYR HA H 1 4.323 0.03 . 1 . 99 . A 11 TYR HA . 19832 1 130 . 1 1 11 11 TYR HB2 H 1 3.118 0.03 . 1 . 100 . A 11 TYR HB2 . 19832 1 131 . 1 1 11 11 TYR HB3 H 1 2.961 0.03 . 1 . 101 . A 11 TYR HB3 . 19832 1 132 . 1 1 11 11 TYR HD1 H 1 7.077 0.03 . 3 . 102 . A 11 TYR HD1 . 19832 1 133 . 1 1 11 11 TYR HD2 H 1 7.077 0.03 . 3 . 102 . A 11 TYR HD2 . 19832 1 134 . 1 1 11 11 TYR HE1 H 1 6.796 0.03 . 3 . 103 . A 11 TYR HE1 . 19832 1 135 . 1 1 11 11 TYR HE2 H 1 6.796 0.03 . 3 . 103 . A 11 TYR HE2 . 19832 1 136 . 1 1 11 11 TYR CD1 C 13 132.635 0.10 . 3 . 104 . A 11 TYR CD1 . 19832 1 137 . 1 1 11 11 TYR CD2 C 13 132.635 0.10 . 3 . 104 . A 11 TYR CD2 . 19832 1 138 . 1 1 11 11 TYR CE1 C 13 117.999 0.10 . 3 . 105 . A 11 TYR CE1 . 19832 1 139 . 1 1 11 11 TYR CE2 C 13 117.999 0.10 . 3 . 105 . A 11 TYR CE2 . 19832 1 140 . 1 1 11 11 TYR N N 15 118.591 0.10 . 1 . 97 . A 11 TYR N . 19832 1 141 . 1 1 12 12 ASP H H 1 8.414 0.03 . 1 . 107 . A 12 ASP H . 19832 1 142 . 1 1 12 12 ASP HA H 1 4.609 0.03 . 1 . 108 . A 12 ASP HA . 19832 1 143 . 1 1 12 12 ASP HB2 H 1 2.852 0.03 . 1 . 110 . A 12 ASP HB2 . 19832 1 144 . 1 1 12 12 ASP HB3 H 1 3.022 0.03 . 1 . 111 . A 12 ASP HB3 . 19832 1 145 . 1 1 12 12 ASP CB C 13 38.089 0.10 . 1 . 109 . A 12 ASP CB . 19832 1 146 . 1 1 12 12 ASP N N 15 119.339 0.10 . 1 . 106 . A 12 ASP N . 19832 1 147 . 1 1 13 13 ILE H H 1 8.156 0.03 . 1 . 113 . A 13 ILE H . 19832 1 148 . 1 1 13 13 ILE HA H 1 3.994 0.03 . 1 . 115 . A 13 ILE HA . 19832 1 149 . 1 1 13 13 ILE HB H 1 1.996 0.03 . 1 . 117 . A 13 ILE HB . 19832 1 150 . 1 1 13 13 ILE HG12 H 1 1.689 0.03 . 1 . 121 . A 13 ILE HG12 . 19832 1 151 . 1 1 13 13 ILE HG13 H 1 1.278 0.03 . 1 . 122 . A 13 ILE HG13 . 19832 1 152 . 1 1 13 13 ILE HG21 H 1 1.008 0.03 . 1 . 118 . A 13 ILE HG21 . 19832 1 153 . 1 1 13 13 ILE HG22 H 1 1.008 0.03 . 1 . 118 . A 13 ILE HG22 . 19832 1 154 . 1 1 13 13 ILE HG23 H 1 1.008 0.03 . 1 . 118 . A 13 ILE HG23 . 19832 1 155 . 1 1 13 13 ILE HD11 H 1 0.955 0.03 . 1 . 123 . A 13 ILE HD11 . 19832 1 156 . 1 1 13 13 ILE HD12 H 1 0.955 0.03 . 1 . 123 . A 13 ILE HD12 . 19832 1 157 . 1 1 13 13 ILE HD13 H 1 0.955 0.03 . 1 . 123 . A 13 ILE HD13 . 19832 1 158 . 1 1 13 13 ILE CA C 13 63.147 0.10 . 1 . 114 . A 13 ILE CA . 19832 1 159 . 1 1 13 13 ILE CB C 13 38.484 0.10 . 1 . 116 . A 13 ILE CB . 19832 1 160 . 1 1 13 13 ILE CG1 C 13 28.177 0.10 . 1 . 120 . A 13 ILE CG1 . 19832 1 161 . 1 1 13 13 ILE CG2 C 13 17.622 0.10 . 1 . 119 . A 13 ILE CG2 . 19832 1 162 . 1 1 13 13 ILE CD1 C 13 13.353 0.10 . 1 . 124 . A 13 ILE CD1 . 19832 1 163 . 1 1 13 13 ILE N N 15 119.097 0.10 . 1 . 112 . A 13 ILE N . 19832 1 164 . 1 1 14 14 ALA H H 1 8.274 0.03 . 1 . 126 . A 14 ALA H . 19832 1 165 . 1 1 14 14 ALA HA H 1 4.238 0.03 . 1 . 128 . A 14 ALA HA . 19832 1 166 . 1 1 14 14 ALA HB1 H 1 1.474 0.03 . 1 . 129 . A 14 ALA HB1 . 19832 1 167 . 1 1 14 14 ALA HB2 H 1 1.474 0.03 . 1 . 129 . A 14 ALA HB2 . 19832 1 168 . 1 1 14 14 ALA HB3 H 1 1.474 0.03 . 1 . 129 . A 14 ALA HB3 . 19832 1 169 . 1 1 14 14 ALA CA C 13 53.618 0.10 . 1 . 127 . A 14 ALA CA . 19832 1 170 . 1 1 14 14 ALA CB C 13 18.817 0.10 . 1 . 130 . A 14 ALA CB . 19832 1 171 . 1 1 14 14 ALA N N 15 123.581 0.10 . 1 . 125 . A 14 ALA N . 19832 1 172 . 1 1 15 15 SER H H 1 8.061 0.03 . 1 . 132 . A 15 SER H . 19832 1 173 . 1 1 15 15 SER HA H 1 4.299 0.03 . 1 . 134 . A 15 SER HA . 19832 1 174 . 1 1 15 15 SER HB2 H 1 3.781 0.03 . 1 . 136 . A 15 SER HB2 . 19832 1 175 . 1 1 15 15 SER HB3 H 1 3.881 0.03 . 1 . 137 . A 15 SER HB3 . 19832 1 176 . 1 1 15 15 SER CA C 13 59.441 0.10 . 1 . 133 . A 15 SER CA . 19832 1 177 . 1 1 15 15 SER CB C 13 63.403 0.10 . 1 . 135 . A 15 SER CB . 19832 1 178 . 1 1 15 15 SER N N 15 112.583 0.10 . 1 . 131 . A 15 SER N . 19832 1 179 . 1 1 16 16 HIS H H 1 8.159 0.03 . 1 . 139 . A 16 HIS H . 19832 1 180 . 1 1 16 16 HIS HA H 1 4.696 0.03 . 1 . 140 . A 16 HIS HA . 19832 1 181 . 1 1 16 16 HIS HB2 H 1 3.442 0.03 . 1 . 142 . A 16 HIS HB2 . 19832 1 182 . 1 1 16 16 HIS HB3 H 1 3.273 0.03 . 1 . 143 . A 16 HIS HB3 . 19832 1 183 . 1 1 16 16 HIS HD2 H 1 7.401 0.03 . 1 . 146 . A 16 HIS HD2 . 19832 1 184 . 1 1 16 16 HIS HE1 H 1 8.679 0.03 . 1 . 147 . A 16 HIS HE1 . 19832 1 185 . 1 1 16 16 HIS CB C 13 28.483 0.10 . 1 . 141 . A 16 HIS CB . 19832 1 186 . 1 1 16 16 HIS CD2 C 13 120.155 0.10 . 1 . 144 . A 16 HIS CD2 . 19832 1 187 . 1 1 16 16 HIS CE1 C 13 136.350 0.10 . 1 . 145 . A 16 HIS CE1 . 19832 1 188 . 1 1 16 16 HIS N N 15 120.408 0.10 . 1 . 138 . A 16 HIS N . 19832 1 189 . 1 1 17 17 LYS H H 1 8.080 0.03 . 1 . 149 . A 17 LYS H . 19832 1 190 . 1 1 17 17 LYS HA H 1 4.325 0.03 . 1 . 151 . A 17 LYS HA . 19832 1 191 . 1 1 17 17 LYS HB2 H 1 1.897 0.03 . 1 . 153 . A 17 LYS HB2 . 19832 1 192 . 1 1 17 17 LYS HB3 H 1 1.813 0.03 . 1 . 154 . A 17 LYS HB3 . 19832 1 193 . 1 1 17 17 LYS HG2 H 1 1.492 0.03 . 1 . 296 . A 17 LYS HG2 . 19832 1 194 . 1 1 17 17 LYS HG3 H 1 1.492 0.03 . 1 . 156 . A 17 LYS HG3 . 19832 1 195 . 1 1 17 17 LYS HD2 H 1 1.728 0.03 . 1 . 294 . A 17 LYS HD2 . 19832 1 196 . 1 1 17 17 LYS HD3 H 1 1.728 0.03 . 1 . 158 . A 17 LYS HD3 . 19832 1 197 . 1 1 17 17 LYS HE2 H 1 3.031 0.03 . 1 . 295 . A 17 LYS HE2 . 19832 1 198 . 1 1 17 17 LYS HE3 H 1 3.031 0.03 . 1 . 160 . A 17 LYS HE3 . 19832 1 199 . 1 1 17 17 LYS HZ1 H 1 7.616 0.03 . 1 . 161 . A 17 LYS HZ1 . 19832 1 200 . 1 1 17 17 LYS HZ2 H 1 7.616 0.03 . 1 . 161 . A 17 LYS HZ2 . 19832 1 201 . 1 1 17 17 LYS HZ3 H 1 7.616 0.03 . 1 . 161 . A 17 LYS HZ3 . 19832 1 202 . 1 1 17 17 LYS CA C 13 56.682 0.10 . 1 . 150 . A 17 LYS CA . 19832 1 203 . 1 1 17 17 LYS CB C 13 32.996 0.10 . 1 . 152 . A 17 LYS CB . 19832 1 204 . 1 1 17 17 LYS CG C 13 24.688 0.10 . 1 . 155 . A 17 LYS CG . 19832 1 205 . 1 1 17 17 LYS CD C 13 28.999 0.10 . 1 . 157 . A 17 LYS CD . 19832 1 206 . 1 1 17 17 LYS CE C 13 42.104 0.10 . 1 . 159 . A 17 LYS CE . 19832 1 207 . 1 1 17 17 LYS N N 15 120.845 0.10 . 1 . 148 . A 17 LYS N . 19832 1 208 . 1 1 18 18 LYS H H 1 8.231 0.03 . 1 . 163 . A 18 LYS H . 19832 1 209 . 1 1 18 18 LYS HA H 1 4.333 0.03 . 1 . 165 . A 18 LYS HA . 19832 1 210 . 1 1 18 18 LYS HB2 H 1 1.888 0.03 . 1 . 166 . A 18 LYS HB2 . 19832 1 211 . 1 1 18 18 LYS HB3 H 1 1.807 0.03 . 1 . 167 . A 18 LYS HB3 . 19832 1 212 . 1 1 18 18 LYS HG2 H 1 1.483 0.03 . 1 . 169 . A 18 LYS HG2 . 19832 1 213 . 1 1 18 18 LYS HG3 H 1 1.483 0.03 . 1 . 299 . A 18 LYS HG3 . 19832 1 214 . 1 1 18 18 LYS HD2 H 1 1.717 0.03 . 1 . 297 . A 18 LYS HD2 . 19832 1 215 . 1 1 18 18 LYS HD3 H 1 1.717 0.03 . 1 . 170 . A 18 LYS HD3 . 19832 1 216 . 1 1 18 18 LYS HE2 H 1 3.018 0.03 . 1 . 298 . A 18 LYS HE2 . 19832 1 217 . 1 1 18 18 LYS HE3 H 1 3.018 0.03 . 1 . 172 . A 18 LYS HE3 . 19832 1 218 . 1 1 18 18 LYS HZ1 H 1 7.682 0.03 . 1 . 173 . A 18 LYS HZ1 . 19832 1 219 . 1 1 18 18 LYS HZ2 H 1 7.682 0.03 . 1 . 173 . A 18 LYS HZ2 . 19832 1 220 . 1 1 18 18 LYS HZ3 H 1 7.682 0.03 . 1 . 173 . A 18 LYS HZ3 . 19832 1 221 . 1 1 18 18 LYS CA C 13 56.579 0.10 . 1 . 164 . A 18 LYS CA . 19832 1 222 . 1 1 18 18 LYS CG C 13 24.499 0.10 . 1 . 168 . A 18 LYS CG . 19832 1 223 . 1 1 18 18 LYS CE C 13 42.044 0.10 . 1 . 171 . A 18 LYS CE . 19832 1 224 . 1 1 18 18 LYS N N 15 121.661 0.10 . 1 . 162 . A 18 LYS N . 19832 1 225 . 1 1 19 19 LYS H H 1 8.392 0.03 . 1 . 175 . A 19 LYS H . 19832 1 226 . 1 1 19 19 LYS HA H 1 4.401 0.03 . 1 . 177 . A 19 LYS HA . 19832 1 227 . 1 1 19 19 LYS HB2 H 1 1.832 0.03 . 1 . 179 . A 19 LYS HB2 . 19832 1 228 . 1 1 19 19 LYS HB3 H 1 1.908 0.03 . 1 . 180 . A 19 LYS HB3 . 19832 1 229 . 1 1 19 19 LYS HG2 H 1 1.494 0.03 . 1 . 182 . A 19 LYS HG2 . 19832 1 230 . 1 1 19 19 LYS HG3 H 1 1.494 0.03 . 1 . 302 . A 19 LYS HG3 . 19832 1 231 . 1 1 19 19 LYS HD2 H 1 1.717 0.03 . 1 . 184 . A 19 LYS HD2 . 19832 1 232 . 1 1 19 19 LYS HD3 H 1 1.717 0.03 . 1 . 300 . A 19 LYS HD3 . 19832 1 233 . 1 1 19 19 LYS HE2 H 1 3.028 0.03 . 1 . 301 . A 19 LYS HE2 . 19832 1 234 . 1 1 19 19 LYS HE3 H 1 3.028 0.03 . 1 . 185 . A 19 LYS HE3 . 19832 1 235 . 1 1 19 19 LYS HZ1 H 1 7.604 0.03 . 1 . 186 . A 19 LYS HZ1 . 19832 1 236 . 1 1 19 19 LYS HZ2 H 1 7.604 0.03 . 1 . 186 . A 19 LYS HZ2 . 19832 1 237 . 1 1 19 19 LYS HZ3 H 1 7.604 0.03 . 1 . 186 . A 19 LYS HZ3 . 19832 1 238 . 1 1 19 19 LYS CA C 13 56.600 0.10 . 1 . 176 . A 19 LYS CA . 19832 1 239 . 1 1 19 19 LYS CB C 13 32.973 0.10 . 1 . 178 . A 19 LYS CB . 19832 1 240 . 1 1 19 19 LYS CG C 13 24.726 0.10 . 1 . 181 . A 19 LYS CG . 19832 1 241 . 1 1 19 19 LYS CD C 13 29.062 0.10 . 1 . 183 . A 19 LYS CD . 19832 1 242 . 1 1 19 19 LYS N N 15 122.316 0.10 . 1 . 174 . A 19 LYS N . 19832 1 243 . 1 1 20 20 THR H H 1 8.085 0.03 . 1 . 188 . A 20 THR H . 19832 1 244 . 1 1 20 20 THR HA H 1 4.405 0.03 . 1 . 190 . A 20 THR HA . 19832 1 245 . 1 1 20 20 THR HB H 1 4.286 0.03 . 1 . 192 . A 20 THR HB . 19832 1 246 . 1 1 20 20 THR HG21 H 1 1.232 0.03 . 1 . 193 . A 20 THR HG21 . 19832 1 247 . 1 1 20 20 THR HG22 H 1 1.232 0.03 . 1 . 193 . A 20 THR HG22 . 19832 1 248 . 1 1 20 20 THR HG23 H 1 1.232 0.03 . 1 . 193 . A 20 THR HG23 . 19832 1 249 . 1 1 20 20 THR CA C 13 61.680 0.10 . 1 . 189 . A 20 THR CA . 19832 1 250 . 1 1 20 20 THR CB C 13 69.817 0.10 . 1 . 191 . A 20 THR CB . 19832 1 251 . 1 1 20 20 THR CG2 C 13 21.530 0.10 . 1 . 194 . A 20 THR CG2 . 19832 1 252 . 1 1 20 20 THR N N 15 113.974 0.10 . 1 . 187 . A 20 THR N . 19832 1 253 . 1 1 21 21 GLY H H 1 8.360 0.03 . 1 . 196 . A 21 GLY H . 19832 1 254 . 1 1 21 21 GLY HA2 H 1 4.016 0.03 . 1 . 198 . A 21 GLY HA2 . 19832 1 255 . 1 1 21 21 GLY HA3 H 1 3.958 0.03 . 1 . 199 . A 21 GLY HA3 . 19832 1 256 . 1 1 21 21 GLY CA C 13 45.310 0.10 . 1 . 197 . A 21 GLY CA . 19832 1 257 . 1 1 21 21 GLY N N 15 110.706 0.10 . 1 . 195 . A 21 GLY N . 19832 1 258 . 1 1 22 22 GLY H H 1 8.146 0.03 . 1 . 201 . A 22 GLY H . 19832 1 259 . 1 1 22 22 GLY HA2 H 1 3.995 0.03 . 1 . 303 . A 22 GLY HA2 . 19832 1 260 . 1 1 22 22 GLY HA3 H 1 3.995 0.03 . 1 . 203 . A 22 GLY HA3 . 19832 1 261 . 1 1 22 22 GLY CA C 13 45.175 0.10 . 1 . 202 . A 22 GLY CA . 19832 1 262 . 1 1 22 22 GLY N N 15 107.728 0.10 . 1 . 200 . A 22 GLY N . 19832 1 263 . 1 1 23 23 TYR H H 1 7.870 0.03 . 1 . 205 . A 23 TYR H . 19832 1 264 . 1 1 23 23 TYR HA H 1 4.507 0.03 . 1 . 206 . A 23 TYR HA . 19832 1 265 . 1 1 23 23 TYR HB2 H 1 1.987 0.03 . 1 . 207 . A 23 TYR HB2 . 19832 1 266 . 1 1 23 23 TYR HB3 H 1 1.833 0.03 . 1 . 208 . A 23 TYR HB3 . 19832 1 267 . 1 1 23 23 TYR HD1 H 1 6.994 0.03 . 3 . 209 . A 23 TYR HD1 . 19832 1 268 . 1 1 23 23 TYR HD2 H 1 6.994 0.03 . 3 . 209 . A 23 TYR HD2 . 19832 1 269 . 1 1 23 23 TYR HE1 H 1 6.901 0.03 . 3 . 210 . A 23 TYR HE1 . 19832 1 270 . 1 1 23 23 TYR HE2 H 1 6.901 0.03 . 3 . 210 . A 23 TYR HE2 . 19832 1 271 . 1 1 23 23 TYR CD1 C 13 132.932 0.10 . 3 . 211 . A 23 TYR CD1 . 19832 1 272 . 1 1 23 23 TYR CD2 C 13 132.932 0.10 . 3 . 211 . A 23 TYR CD2 . 19832 1 273 . 1 1 23 23 TYR CE1 C 13 118.054 0.10 . 3 . 212 . A 23 TYR CE1 . 19832 1 274 . 1 1 23 23 TYR CE2 C 13 118.054 0.10 . 3 . 212 . A 23 TYR CE2 . 19832 1 275 . 1 1 23 23 TYR N N 15 119.224 0.10 . 1 . 204 . A 23 TYR N . 19832 1 276 . 1 1 24 24 PRO HA H 1 4.381 0.03 . 1 . 215 . A 24 PRO HA . 19832 1 277 . 1 1 24 24 PRO HB2 H 1 1.967 0.03 . 1 . 218 . A 24 PRO HB2 . 19832 1 278 . 1 1 24 24 PRO HB3 H 1 2.373 0.03 . 1 . 217 . A 24 PRO HB3 . 19832 1 279 . 1 1 24 24 PRO HG2 H 1 2.115 0.03 . 1 . 220 . A 24 PRO HG2 . 19832 1 280 . 1 1 24 24 PRO HG3 H 1 1.979 0.03 . 1 . 221 . A 24 PRO HG3 . 19832 1 281 . 1 1 24 24 PRO HD2 H 1 3.332 0.03 . 1 . 222 . A 24 PRO HD2 . 19832 1 282 . 1 1 24 24 PRO HD3 H 1 3.846 0.03 . 1 . 223 . A 24 PRO HD3 . 19832 1 283 . 1 1 24 24 PRO CA C 13 64.447 0.10 . 1 . 214 . A 24 PRO CA . 19832 1 284 . 1 1 24 24 PRO CB C 13 31.516 0.10 . 1 . 216 . A 24 PRO CB . 19832 1 285 . 1 1 24 24 PRO CG C 13 27.448 0.10 . 1 . 219 . A 24 PRO CG . 19832 1 286 . 1 1 24 24 PRO CD C 13 50.171 0.10 . 1 . 213 . A 24 PRO CD . 19832 1 287 . 1 1 25 25 TRP H H 1 6.924 0.03 . 1 . 224 . A 25 TRP H . 19832 1 288 . 1 1 25 25 TRP HA H 1 4.386 0.03 . 1 . 226 . A 25 TRP HA . 19832 1 289 . 1 1 25 25 TRP HB2 H 1 3.253 0.03 . 1 . 228 . A 25 TRP HB2 . 19832 1 290 . 1 1 25 25 TRP HB3 H 1 3.524 0.03 . 1 . 229 . A 25 TRP HB3 . 19832 1 291 . 1 1 25 25 TRP HD1 H 1 7.308 0.03 . 1 . 232 . A 25 TRP HD1 . 19832 1 292 . 1 1 25 25 TRP HE1 H 1 10.720 0.03 . 1 . 236 . A 25 TRP HE1 . 19832 1 293 . 1 1 25 25 TRP HE3 H 1 7.527 0.03 . 1 . 233 . A 25 TRP HE3 . 19832 1 294 . 1 1 25 25 TRP HZ2 H 1 7.156 0.03 . 1 . 239 . A 25 TRP HZ2 . 19832 1 295 . 1 1 25 25 TRP HZ3 H 1 7.062 0.03 . 1 . 237 . A 25 TRP HZ3 . 19832 1 296 . 1 1 25 25 TRP HH2 H 1 6.970 0.03 . 1 . 240 . A 25 TRP HH2 . 19832 1 297 . 1 1 25 25 TRP CA C 13 57.752 0.10 . 1 . 225 . A 25 TRP CA . 19832 1 298 . 1 1 25 25 TRP CB C 13 28.488 0.10 . 1 . 227 . A 25 TRP CB . 19832 1 299 . 1 1 25 25 TRP CD1 C 13 127.423 0.10 . 1 . 230 . A 25 TRP CD1 . 19832 1 300 . 1 1 25 25 TRP CE3 C 13 119.435 0.10 . 1 . 231 . A 25 TRP CE3 . 19832 1 301 . 1 1 25 25 TRP CZ2 C 13 115.224 0.10 . 1 . 235 . A 25 TRP CZ2 . 19832 1 302 . 1 1 25 25 TRP CZ3 C 13 121.436 0.10 . 1 . 234 . A 25 TRP CZ3 . 19832 1 303 . 1 1 25 25 TRP CH2 C 13 124.056 0.10 . 1 . 238 . A 25 TRP CH2 . 19832 1 304 . 1 1 26 26 GLU H H 1 7.653 0.03 . 1 . 242 . A 26 GLU H . 19832 1 305 . 1 1 26 26 GLU HA H 1 4.453 0.03 . 1 . 244 . A 26 GLU HA . 19832 1 306 . 1 1 26 26 GLU HB2 H 1 2.164 0.03 . 1 . 246 . A 26 GLU HB2 . 19832 1 307 . 1 1 26 26 GLU HB3 H 1 1.975 0.03 . 1 . 247 . A 26 GLU HB3 . 19832 1 308 . 1 1 26 26 GLU HG2 H 1 2.430 0.03 . 1 . 249 . A 26 GLU HG2 . 19832 1 309 . 1 1 26 26 GLU HG3 H 1 2.191 0.03 . 1 . 250 . A 26 GLU HG3 . 19832 1 310 . 1 1 26 26 GLU CA C 13 55.645 0.10 . 1 . 243 . A 26 GLU CA . 19832 1 311 . 1 1 26 26 GLU CB C 13 28.805 0.10 . 1 . 245 . A 26 GLU CB . 19832 1 312 . 1 1 26 26 GLU CG C 13 33.293 0.10 . 1 . 248 . A 26 GLU CG . 19832 1 313 . 1 1 26 26 GLU N N 15 119.971 0.10 . 1 . 241 . A 26 GLU N . 19832 1 314 . 1 1 27 27 ARG H H 1 8.162 0.03 . 1 . 252 . A 27 ARG H . 19832 1 315 . 1 1 27 27 ARG HA H 1 4.357 0.03 . 1 . 254 . A 27 ARG HA . 19832 1 316 . 1 1 27 27 ARG HB2 H 1 1.954 0.03 . 1 . 256 . A 27 ARG HB2 . 19832 1 317 . 1 1 27 27 ARG HB3 H 1 1.831 0.03 . 1 . 257 . A 27 ARG HB3 . 19832 1 318 . 1 1 27 27 ARG HG2 H 1 1.711 0.03 . 1 . 305 . A 27 ARG HG2 . 19832 1 319 . 1 1 27 27 ARG HG3 H 1 1.711 0.03 . 1 . 259 . A 27 ARG HG3 . 19832 1 320 . 1 1 27 27 ARG HD2 H 1 3.251 0.03 . 1 . 261 . A 27 ARG HD2 . 19832 1 321 . 1 1 27 27 ARG HD3 H 1 3.251 0.03 . 1 . 304 . A 27 ARG HD3 . 19832 1 322 . 1 1 27 27 ARG HE H 1 7.395 0.03 . 1 . 263 . A 27 ARG HE . 19832 1 323 . 1 1 27 27 ARG CA C 13 56.406 0.10 . 1 . 253 . A 27 ARG CA . 19832 1 324 . 1 1 27 27 ARG CB C 13 30.763 0.10 . 1 . 255 . A 27 ARG CB . 19832 1 325 . 1 1 27 27 ARG CG C 13 27.157 0.10 . 1 . 258 . A 27 ARG CG . 19832 1 326 . 1 1 27 27 ARG CD C 13 43.370 0.10 . 1 . 260 . A 27 ARG CD . 19832 1 327 . 1 1 27 27 ARG N N 15 120.787 0.10 . 1 . 251 . A 27 ARG N . 19832 1 328 . 1 1 27 27 ARG NE N 15 85.32 0.10 . 1 . 262 . A 27 ARG NE . 19832 1 329 . 1 1 28 28 GLY H H 1 8.483 0.03 . 1 . 265 . A 28 GLY H . 19832 1 330 . 1 1 28 28 GLY HA2 H 1 4.005 0.03 . 1 . 306 . A 28 GLY HA2 . 19832 1 331 . 1 1 28 28 GLY HA3 H 1 4.005 0.03 . 1 . 266 . A 28 GLY HA3 . 19832 1 332 . 1 1 28 28 GLY N N 15 109.282 0.10 . 1 . 264 . A 28 GLY N . 19832 1 333 . 1 1 29 29 LYS H H 1 8.112 0.03 . 1 . 268 . A 29 LYS H . 19832 1 334 . 1 1 29 29 LYS HA H 1 4.403 0.03 . 1 . 270 . A 29 LYS HA . 19832 1 335 . 1 1 29 29 LYS HB2 H 1 1.912 0.03 . 1 . 272 . A 29 LYS HB2 . 19832 1 336 . 1 1 29 29 LYS HB3 H 1 1.797 0.03 . 1 . 273 . A 29 LYS HB3 . 19832 1 337 . 1 1 29 29 LYS HG2 H 1 1.466 0.03 . 1 . 275 . A 29 LYS HG2 . 19832 1 338 . 1 1 29 29 LYS HG3 H 1 1.498 0.03 . 1 . 276 . A 29 LYS HG3 . 19832 1 339 . 1 1 29 29 LYS HD2 H 1 1.728 0.03 . 1 . 307 . A 29 LYS HD2 . 19832 1 340 . 1 1 29 29 LYS HD3 H 1 1.728 0.03 . 1 . 278 . A 29 LYS HD3 . 19832 1 341 . 1 1 29 29 LYS HE2 H 1 3.047 0.03 . 1 . 308 . A 29 LYS HE2 . 19832 1 342 . 1 1 29 29 LYS HE3 H 1 3.047 0.03 . 1 . 280 . A 29 LYS HE3 . 19832 1 343 . 1 1 29 29 LYS CA C 13 55.875 0.10 . 1 . 269 . A 29 LYS CA . 19832 1 344 . 1 1 29 29 LYS CB C 13 33.293 0.10 . 1 . 271 . A 29 LYS CB . 19832 1 345 . 1 1 29 29 LYS CG C 13 28.960 0.10 . 1 . 274 . A 29 LYS CG . 19832 1 346 . 1 1 29 29 LYS CD C 13 28.960 0.10 . 1 . 277 . A 29 LYS CD . 19832 1 347 . 1 1 29 29 LYS CE C 13 41.931 0.10 . 1 . 279 . A 29 LYS CE . 19832 1 348 . 1 1 29 29 LYS N N 15 120.396 0.10 . 1 . 267 . A 29 LYS N . 19832 1 349 . 1 1 30 30 ALA H H 1 8.319 0.03 . 1 . 282 . A 30 ALA H . 19832 1 350 . 1 1 30 30 ALA HA H 1 4.344 0.03 . 1 . 284 . A 30 ALA HA . 19832 1 351 . 1 1 30 30 ALA HB1 H 1 1.457 0.03 . 1 . 285 . A 30 ALA HB1 . 19832 1 352 . 1 1 30 30 ALA HB2 H 1 1.457 0.03 . 1 . 285 . A 30 ALA HB2 . 19832 1 353 . 1 1 30 30 ALA HB3 H 1 1.457 0.03 . 1 . 285 . A 30 ALA HB3 . 19832 1 354 . 1 1 30 30 ALA CA C 13 51.860 0.10 . 1 . 283 . A 30 ALA CA . 19832 1 355 . 1 1 30 30 ALA CB C 13 19.224 0.10 . 1 . 286 . A 30 ALA CB . 19832 1 356 . 1 1 30 30 ALA N N 15 126.340 0.10 . 1 . 281 . A 30 ALA N . 19832 1 stop_ save_