data_16817 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16817 _Entry.Title ; Solution structure of dermcidin-1L, a human antibiotic peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2010-06-15 _Entry.Original_release_date 2010-06-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 'Hyun Ho' Jung . . . 16817 2 Sung-Tae Yang . . . 16817 3 'Jae Il' Kim . . . 16817 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 . 'not applicable' 'not applicable' . 16817 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antibiotic peptide' . 16817 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16817 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 47 16817 '1H chemical shifts' 297 16817 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-06-15 2010-03-31 original author . 16817 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KSG 'BMRB Entry Tracking System' 16817 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16817 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20510021 _Citation.Full_citation . _Citation.Title 'Analysis of the solution structure of the human antibiotic peptide dermcidin and its interaction with phospholipid vesicles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMB Rep.' _Citation.Journal_name_full 'BMB reports' _Citation.Journal_volume 43 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 362 _Citation.Page_last 368 _Citation.Year 2010 _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 'Hyun Ho' Jung . . . 16817 1 2 Sung-Tae Yang . . . 16817 1 3 Ji-Yeong Sim . . . 16817 1 4 Seungkyu Lee . . . 16817 1 5 'Ju Yeon' Lee . . . 16817 1 6 'Ha Hyung' Kim . . . 16817 1 7 'Song Yub' Shin . . . 16817 1 8 'Jae Il' Kim . . . 16817 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16817 _Assembly.ID 1 _Assembly.Name dermcidin-1L _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 dermcidin-1L 1 $entity A . yes native no no . . . 16817 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16817 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dermcidin-1L _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 ; SSLLEKGLDGAKKAVGGLGK LGKDAVEDLESVGKGAVHDV KDVLDSVL ; _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4826.549 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KSG . "Solution Structure Of Dermcidin-1l, A Human Antibiotic Peptide" . . . . . 100.00 48 100.00 100.00 5.87e-20 . . . . 16817 1 2 no PDB 2YMK . "Crystal Structure Of The Hexameric Anti-microbial Peptide Channel Dermcidin" . . . . . 100.00 48 100.00 100.00 5.87e-20 . . . . 16817 1 3 no GB AAH62682 . "Dermcidin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.16e-20 . . . . 16817 1 4 no GB AAH69108 . "Dermcidin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.16e-20 . . . . 16817 1 5 no GB AAK94785 . "survival/evasion peptide [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.16e-20 . . . . 16817 1 6 no GB AAL18349 . "dermcidin precursor [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.16e-20 . . . . 16817 1 7 no GB AAL25801 . "preproteolysin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.16e-20 . . . . 16817 1 8 no REF NP_001287783 . "dermcidin isoform 2 preproprotein [Homo sapiens]" . . . . . 72.92 121 100.00 100.00 9.82e-12 . . . . 16817 1 9 no REF NP_444513 . "dermcidin isoform 1 preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.16e-20 . . . . 16817 1 10 no REF XP_001170688 . "PREDICTED: dermcidin [Pan troglodytes]" . . . . . 100.00 110 100.00 100.00 1.16e-20 . . . . 16817 1 11 no REF XP_003807608 . "PREDICTED: dermcidin isoform X1 [Pan paniscus]" . . . . . 100.00 110 100.00 100.00 1.16e-20 . . . . 16817 1 12 no REF XP_004053332 . "PREDICTED: dermcidin [Gorilla gorilla gorilla]" . . . . . 100.00 110 100.00 100.00 1.01e-20 . . . . 16817 1 13 no SP P81605 . "RecName: Full=Dermcidin; AltName: Full=Preproteolysin; Contains: RecName: Full=Survival-promoting peptide; Contains: RecName: F" . . . . . 100.00 110 100.00 100.00 1.16e-20 . . . . 16817 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 . SER . 16817 1 2 . SER . 16817 1 3 . LEU . 16817 1 4 . LEU . 16817 1 5 . GLU . 16817 1 6 . LYS . 16817 1 7 . GLY . 16817 1 8 . LEU . 16817 1 9 . ASP . 16817 1 10 . GLY . 16817 1 11 . ALA . 16817 1 12 . LYS . 16817 1 13 . LYS . 16817 1 14 . ALA . 16817 1 15 . VAL . 16817 1 16 . GLY . 16817 1 17 . GLY . 16817 1 18 . LEU . 16817 1 19 . GLY . 16817 1 20 . LYS . 16817 1 21 . LEU . 16817 1 22 . GLY . 16817 1 23 . LYS . 16817 1 24 . ASP . 16817 1 25 . ALA . 16817 1 26 . VAL . 16817 1 27 . GLU . 16817 1 28 . ASP . 16817 1 29 . LEU . 16817 1 30 . GLU . 16817 1 31 . SER . 16817 1 32 . VAL . 16817 1 33 . GLY . 16817 1 34 . LYS . 16817 1 35 . GLY . 16817 1 36 . ALA . 16817 1 37 . VAL . 16817 1 38 . HIS . 16817 1 39 . ASP . 16817 1 40 . VAL . 16817 1 41 . LYS . 16817 1 42 . ASP . 16817 1 43 . VAL . 16817 1 44 . LEU . 16817 1 45 . ASP . 16817 1 46 . SER . 16817 1 47 . VAL . 16817 1 48 . LEU . 16817 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 . SER 1 1 16817 1 . SER 2 2 16817 1 . LEU 3 3 16817 1 . LEU 4 4 16817 1 . GLU 5 5 16817 1 . LYS 6 6 16817 1 . GLY 7 7 16817 1 . LEU 8 8 16817 1 . ASP 9 9 16817 1 . GLY 10 10 16817 1 . ALA 11 11 16817 1 . LYS 12 12 16817 1 . LYS 13 13 16817 1 . ALA 14 14 16817 1 . VAL 15 15 16817 1 . GLY 16 16 16817 1 . GLY 17 17 16817 1 . LEU 18 18 16817 1 . GLY 19 19 16817 1 . LYS 20 20 16817 1 . LEU 21 21 16817 1 . GLY 22 22 16817 1 . LYS 23 23 16817 1 . ASP 24 24 16817 1 . ALA 25 25 16817 1 . VAL 26 26 16817 1 . GLU 27 27 16817 1 . ASP 28 28 16817 1 . LEU 29 29 16817 1 . GLU 30 30 16817 1 . SER 31 31 16817 1 . VAL 32 32 16817 1 . GLY 33 33 16817 1 . LYS 34 34 16817 1 . GLY 35 35 16817 1 . ALA 36 36 16817 1 . VAL 37 37 16817 1 . HIS 38 38 16817 1 . ASP 39 39 16817 1 . VAL 40 40 16817 1 . LYS 41 41 16817 1 . ASP 42 42 16817 1 . VAL 43 43 16817 1 . LEU 44 44 16817 1 . ASP 45 45 16817 1 . SER 46 46 16817 1 . VAL 47 47 16817 1 . LEU 48 48 16817 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 16817 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16817 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 16817 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET31.b . . . . . . 16817 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16817 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 TFE '[U-99% 2H]' . . . . . . 50 . . % . . . . 16817 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 16817 1 3 H2O 'natural abundance' . . . . . . 40 . . % . . . . 16817 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 16817 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.2 . pH 16817 1 pressure 1 . atm 16817 1 temperature 298 . K 16817 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16817 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 16817 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16817 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16817 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16817 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16817 2 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 16817 _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 16817 _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 . . . 16817 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 16817 _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 . . . . . . . . . . . . . . . . 16817 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16817 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16817 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16817 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 16817 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16817 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16817 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16817 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D 1H-15N NOESY' . . . 16817 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER H H 1 8.707 0.001 . 1 . . . . 2 S H . 16817 1 2 . 1 1 2 2 SER HA H 1 4.692 0.000 . 1 . . . . 2 S HA . 16817 1 3 . 1 1 2 2 SER HB2 H 1 4.163 0.000 . 2 . . . . 2 S HB2 . 16817 1 4 . 1 1 2 2 SER HB3 H 1 4.017 0.000 . 2 . . . . 2 S HB3 . 16817 1 5 . 1 1 2 2 SER N N 15 116.412 0.037 . 1 . . . . 2 S N . 16817 1 6 . 1 1 3 3 LEU H H 1 8.471 0.000 . 1 . . . . 3 L H . 16817 1 7 . 1 1 3 3 LEU HA H 1 4.195 0.000 . 1 . . . . 3 L HA . 16817 1 8 . 1 1 3 3 LEU HB2 H 1 1.726 0.000 . 2 . . . . 3 L QB . 16817 1 9 . 1 1 3 3 LEU HB3 H 1 1.726 0.000 . 2 . . . . 3 L QB . 16817 1 10 . 1 1 3 3 LEU HD11 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 11 . 1 1 3 3 LEU HD12 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 12 . 1 1 3 3 LEU HD13 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 13 . 1 1 3 3 LEU HD21 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 14 . 1 1 3 3 LEU HD22 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 15 . 1 1 3 3 LEU HD23 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 16 . 1 1 3 3 LEU N N 15 123.111 0.021 . 1 . . . . 3 L N . 16817 1 17 . 1 1 4 4 LEU H H 1 7.739 0.000 . 1 . . . . 4 L H . 16817 1 18 . 1 1 4 4 LEU HA H 1 4.225 0.000 . 1 . . . . 4 L HA . 16817 1 19 . 1 1 4 4 LEU HB2 H 1 1.665 0.000 . 2 . . . . 4 L QB . 16817 1 20 . 1 1 4 4 LEU HB3 H 1 1.665 0.000 . 2 . . . . 4 L QB . 16817 1 21 . 1 1 4 4 LEU N N 15 118.043 0.003 . 1 . . . . 4 L N . 16817 1 22 . 1 1 5 5 GLU H H 1 7.746 0.001 . 1 . . . . 5 E H . 16817 1 23 . 1 1 5 5 GLU HA H 1 4.079 0.000 . 1 . . . . 5 E HA . 16817 1 24 . 1 1 5 5 GLU HB2 H 1 2.188 0.000 . 2 . . . . 5 E QB . 16817 1 25 . 1 1 5 5 GLU HB3 H 1 2.188 0.000 . 2 . . . . 5 E QB . 16817 1 26 . 1 1 5 5 GLU HG2 H 1 2.442 0.000 . 2 . . . . 5 E QG . 16817 1 27 . 1 1 5 5 GLU HG3 H 1 2.442 0.000 . 2 . . . . 5 E QG . 16817 1 28 . 1 1 5 5 GLU N N 15 117.509 0.048 . 1 . . . . 5 E N . 16817 1 29 . 1 1 6 6 LYS H H 1 7.980 0.000 . 1 . . . . 6 K H . 16817 1 30 . 1 1 6 6 LYS HA H 1 4.237 0.000 . 1 . . . . 6 K HA . 16817 1 31 . 1 1 6 6 LYS HB2 H 1 1.977 0.000 . 2 . . . . 6 K QB . 16817 1 32 . 1 1 6 6 LYS HB3 H 1 1.977 0.000 . 2 . . . . 6 K QB . 16817 1 33 . 1 1 6 6 LYS HG2 H 1 1.624 0.000 . 2 . . . . 6 K QG . 16817 1 34 . 1 1 6 6 LYS HG3 H 1 1.624 0.000 . 2 . . . . 6 K QG . 16817 1 35 . 1 1 6 6 LYS N N 15 118.620 0.014 . 1 . . . . 6 K N . 16817 1 36 . 1 1 7 7 GLY H H 1 8.321 0.000 . 1 . . . . 7 G H . 16817 1 37 . 1 1 7 7 GLY HA2 H 1 3.960 0.000 . 2 . . . . 7 G HA . 16817 1 38 . 1 1 7 7 GLY HA3 H 1 3.960 0.000 . 2 . . . . 7 G HA . 16817 1 39 . 1 1 7 7 GLY N N 15 107.684 0.000 . 1 . . . . 7 G N . 16817 1 40 . 1 1 8 8 LEU H H 1 8.243 0.001 . 1 . . . . 8 L H . 16817 1 41 . 1 1 8 8 LEU HA H 1 4.298 0.000 . 1 . . . . 8 L HA . 16817 1 42 . 1 1 8 8 LEU HB2 H 1 1.814 0.000 . 2 . . . . 8 L QB . 16817 1 43 . 1 1 8 8 LEU HB3 H 1 1.814 0.000 . 2 . . . . 8 L QB . 16817 1 44 . 1 1 8 8 LEU HD11 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 45 . 1 1 8 8 LEU HD12 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 46 . 1 1 8 8 LEU HD13 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 47 . 1 1 8 8 LEU HD21 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 48 . 1 1 8 8 LEU HD22 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 49 . 1 1 8 8 LEU HD23 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 50 . 1 1 8 8 LEU HG H 1 1.653 0.000 . 1 . . . . 8 L HG . 16817 1 51 . 1 1 8 8 LEU N N 15 121.966 0.023 . 1 . . . . 8 L N . 16817 1 52 . 1 1 9 9 ASP H H 1 8.311 0.001 . 1 . . . . 9 D H . 16817 1 53 . 1 1 9 9 ASP HA H 1 4.518 0.000 . 1 . . . . 9 D HA . 16817 1 54 . 1 1 9 9 ASP HB2 H 1 2.923 0.000 . 2 . . . . 9 D HB2 . 16817 1 55 . 1 1 9 9 ASP HB3 H 1 2.793 0.000 . 2 . . . . 9 D HB3 . 16817 1 56 . 1 1 9 9 ASP N N 15 118.457 0.000 . 1 . . . . 9 D N . 16817 1 57 . 1 1 10 10 GLY H H 1 8.175 0.000 . 1 . . . . 10 G H . 16817 1 58 . 1 1 10 10 GLY HA2 H 1 3.936 0.000 . 2 . . . . 10 G HA . 16817 1 59 . 1 1 10 10 GLY HA3 H 1 3.936 0.000 . 2 . . . . 10 G HA . 16817 1 60 . 1 1 10 10 GLY N N 15 106.412 0.000 . 1 . . . . 10 G N . 16817 1 61 . 1 1 11 11 ALA H H 1 8.046 0.000 . 1 . . . . 11 A H . 16817 1 62 . 1 1 11 11 ALA HA H 1 4.259 0.000 . 1 . . . . 11 A HA . 16817 1 63 . 1 1 11 11 ALA HB1 H 1 1.537 0.000 . . . . . . 11 A QB . 16817 1 64 . 1 1 11 11 ALA HB2 H 1 1.537 0.000 . . . . . . 11 A QB . 16817 1 65 . 1 1 11 11 ALA HB3 H 1 1.537 0.000 . . . . . . 11 A QB . 16817 1 66 . 1 1 11 11 ALA N N 15 124.208 0.000 . 1 . . . . 11 A N . 16817 1 67 . 1 1 12 12 LYS H H 1 8.122 0.001 . 1 . . . . 12 K H . 16817 1 68 . 1 1 12 12 LYS HA H 1 4.063 0.000 . 1 . . . . 12 K HA . 16817 1 69 . 1 1 12 12 LYS HB2 H 1 1.969 0.000 . 2 . . . . 12 K QB . 16817 1 70 . 1 1 12 12 LYS HB3 H 1 1.969 0.000 . 2 . . . . 12 K QB . 16817 1 71 . 1 1 12 12 LYS HD2 H 1 1.689 0.000 . 2 . . . . 12 K QD . 16817 1 72 . 1 1 12 12 LYS HD3 H 1 1.689 0.000 . 2 . . . . 12 K QD . 16817 1 73 . 1 1 12 12 LYS HG2 H 1 1.527 0.000 . 2 . . . . 12 K QG . 16817 1 74 . 1 1 12 12 LYS HG3 H 1 1.527 0.000 . 2 . . . . 12 K QG . 16817 1 75 . 1 1 12 12 LYS N N 15 116.656 0.037 . 1 . . . . 12 K N . 16817 1 76 . 1 1 13 13 LYS H H 1 7.865 0.000 . 1 . . . . 13 K H . 16817 1 77 . 1 1 13 13 LYS HA H 1 4.177 0.000 . 1 . . . . 13 K HA . 16817 1 78 . 1 1 13 13 LYS HB2 H 1 1.953 0.000 . 2 . . . . 13 K QB . 16817 1 79 . 1 1 13 13 LYS HB3 H 1 1.953 0.000 . 2 . . . . 13 K QB . 16817 1 80 . 1 1 13 13 LYS HD2 H 1 1.625 0.000 . 2 . . . . 13 K QD . 16817 1 81 . 1 1 13 13 LYS HD3 H 1 1.625 0.000 . 2 . . . . 13 K QD . 16817 1 82 . 1 1 13 13 LYS HG2 H 1 1.520 0.000 . 2 . . . . 13 K QG . 16817 1 83 . 1 1 13 13 LYS HG3 H 1 1.520 0.000 . 2 . . . . 13 K QG . 16817 1 84 . 1 1 13 13 LYS N N 15 118.382 0.035 . 1 . . . . 13 K N . 16817 1 85 . 1 1 14 14 ALA H H 1 7.990 0.000 . 1 . . . . 14 A H . 16817 1 86 . 1 1 14 14 ALA HA H 1 4.277 0.000 . 1 . . . . 14 A HA . 16817 1 87 . 1 1 14 14 ALA HB1 H 1 1.537 0.000 . . . . . . 14 A QB . 16817 1 88 . 1 1 14 14 ALA HB2 H 1 1.537 0.000 . . . . . . 14 A QB . 16817 1 89 . 1 1 14 14 ALA HB3 H 1 1.537 0.000 . . . . . . 14 A QB . 16817 1 90 . 1 1 14 14 ALA N N 15 122.339 0.012 . 1 . . . . 14 A N . 16817 1 91 . 1 1 15 15 VAL H H 1 8.114 0.000 . 1 . . . . 15 V H . 16817 1 92 . 1 1 15 15 VAL HA H 1 4.002 0.000 . 1 . . . . 15 V HA . 16817 1 93 . 1 1 15 15 VAL HB H 1 2.222 0.000 . 1 . . . . 15 V HB . 16817 1 94 . 1 1 15 15 VAL HG11 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 95 . 1 1 15 15 VAL HG12 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 96 . 1 1 15 15 VAL HG13 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 97 . 1 1 15 15 VAL HG21 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 98 . 1 1 15 15 VAL HG22 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 99 . 1 1 15 15 VAL HG23 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 100 . 1 1 15 15 VAL N N 15 116.132 0.009 . 1 . . . . 15 V N . 16817 1 101 . 1 1 16 16 GLY H H 1 8.159 0.000 . 1 . . . . 16 G H . 16817 1 102 . 1 1 16 16 GLY HA2 H 1 3.985 0.000 . 2 . . . . 16 G HA . 16817 1 103 . 1 1 16 16 GLY HA3 H 1 3.985 0.000 . 2 . . . . 16 G HA . 16817 1 104 . 1 1 16 16 GLY N N 15 108.184 0.000 . 1 . . . . 16 G N . 16817 1 105 . 1 1 17 17 GLY H H 1 8.091 0.000 . 1 . . . . 17 G H . 16817 1 106 . 1 1 17 17 GLY HA2 H 1 3.975 0.000 . 2 . . . . 17 G HA . 16817 1 107 . 1 1 17 17 GLY HA3 H 1 3.975 0.000 . 2 . . . . 17 G HA . 16817 1 108 . 1 1 17 17 GLY N N 15 107.783 0.000 . 1 . . . . 17 G N . 16817 1 109 . 1 1 18 18 LEU H H 1 8.021 0.000 . 1 . . . . 18 L H . 16817 1 110 . 1 1 18 18 LEU HA H 1 4.295 0.000 . 1 . . . . 18 L HA . 16817 1 111 . 1 1 18 18 LEU HB2 H 1 1.822 0.000 . 2 . . . . 18 L QB . 16817 1 112 . 1 1 18 18 LEU HB3 H 1 1.822 0.000 . 2 . . . . 18 L QB . 16817 1 113 . 1 1 18 18 LEU HD11 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 114 . 1 1 18 18 LEU HD12 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 115 . 1 1 18 18 LEU HD13 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 116 . 1 1 18 18 LEU HD21 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 117 . 1 1 18 18 LEU HD22 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 118 . 1 1 18 18 LEU HD23 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 119 . 1 1 18 18 LEU HG H 1 1.660 0.000 . 1 . . . . 18 L HG . 16817 1 120 . 1 1 18 18 LEU N N 15 120.851 0.032 . 1 . . . . 18 L N . 16817 1 121 . 1 1 19 19 GLY H H 1 8.255 0.000 . 1 . . . . 19 G H . 16817 1 122 . 1 1 19 19 GLY HA2 H 1 3.951 0.000 . 2 . . . . 19 G HA . 16817 1 123 . 1 1 19 19 GLY HA3 H 1 3.951 0.000 . 2 . . . . 19 G HA . 16817 1 124 . 1 1 19 19 GLY N N 15 106.349 0.000 . 1 . . . . 19 G N . 16817 1 125 . 1 1 20 20 LYS H H 1 7.891 0.000 . 1 . . . . 20 K H . 16817 1 126 . 1 1 20 20 LYS HA H 1 4.299 0.000 . 1 . . . . 20 K HA . 16817 1 127 . 1 1 20 20 LYS HB2 H 1 1.913 0.000 . 2 . . . . 20 K QB . 16817 1 128 . 1 1 20 20 LYS HB3 H 1 1.913 0.000 . 2 . . . . 20 K QB . 16817 1 129 . 1 1 20 20 LYS HG2 H 1 1.518 0.000 . 2 . . . . 20 K QG . 16817 1 130 . 1 1 20 20 LYS HG3 H 1 1.518 0.000 . 2 . . . . 20 K QG . 16817 1 131 . 1 1 20 20 LYS N N 15 119.740 0.000 . 1 . . . . 20 K N . 16817 1 132 . 1 1 21 21 LEU H H 1 7.891 0.001 . 1 . . . . 21 L H . 16817 1 133 . 1 1 21 21 LEU HA H 1 4.320 0.000 . 1 . . . . 21 L HA . 16817 1 134 . 1 1 21 21 LEU HB2 H 1 1.819 0.000 . 2 . . . . 21 L QB . 16817 1 135 . 1 1 21 21 LEU HB3 H 1 1.819 0.000 . 2 . . . . 21 L QB . 16817 1 136 . 1 1 21 21 LEU HD11 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 137 . 1 1 21 21 LEU HD12 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 138 . 1 1 21 21 LEU HD13 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 139 . 1 1 21 21 LEU HD21 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 140 . 1 1 21 21 LEU HD22 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 141 . 1 1 21 21 LEU HD23 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 142 . 1 1 21 21 LEU HG H 1 1.677 0.000 . 1 . . . . 21 L HG . 16817 1 143 . 1 1 21 21 LEU N N 15 119.714 0.050 . 1 . . . . 21 L N . 16817 1 144 . 1 1 22 22 GLY H H 1 8.079 0.000 . 1 . . . . 22 G H . 16817 1 145 . 1 1 22 22 GLY HA2 H 1 3.983 0.000 . 2 . . . . 22 G HA . 16817 1 146 . 1 1 22 22 GLY HA3 H 1 3.983 0.000 . 2 . . . . 22 G HA . 16817 1 147 . 1 1 22 22 GLY N N 15 106.618 0.000 . 1 . . . . 22 G N . 16817 1 148 . 1 1 23 23 LYS H H 1 8.036 0.001 . 1 . . . . 23 K H . 16817 1 149 . 1 1 23 23 LYS HA H 1 4.155 0.000 . 1 . . . . 23 K HA . 16817 1 150 . 1 1 23 23 LYS HB2 H 1 1.919 0.000 . 2 . . . . 23 K QB . 16817 1 151 . 1 1 23 23 LYS HB3 H 1 1.919 0.000 . 2 . . . . 23 K QB . 16817 1 152 . 1 1 23 23 LYS HD2 H 1 1.753 0.000 . 2 . . . . 23 K QD . 16817 1 153 . 1 1 23 23 LYS HD3 H 1 1.753 0.000 . 2 . . . . 23 K QD . 16817 1 154 . 1 1 23 23 LYS HG2 H 1 1.528 0.000 . 2 . . . . 23 K QG . 16817 1 155 . 1 1 23 23 LYS HG3 H 1 1.528 0.000 . 2 . . . . 23 K QG . 16817 1 156 . 1 1 23 23 LYS N N 15 120.138 0.013 . 1 . . . . 23 K N . 16817 1 157 . 1 1 24 24 ASP H H 1 8.325 0.000 . 1 . . . . 24 D H . 16817 1 158 . 1 1 24 24 ASP HA H 1 4.556 0.000 . 1 . . . . 24 D HA . 16817 1 159 . 1 1 24 24 ASP HB2 H 1 2.881 0.000 . 2 . . . . 24 D QB . 16817 1 160 . 1 1 24 24 ASP HB3 H 1 2.881 0.000 . 2 . . . . 24 D QB . 16817 1 161 . 1 1 24 24 ASP N N 15 117.847 0.044 . 1 . . . . 24 D N . 16817 1 162 . 1 1 25 25 ALA H H 1 7.988 0.000 . 1 . . . . 25 A H . 16817 1 163 . 1 1 25 25 ALA HA H 1 4.186 0.000 . 1 . . . . 25 A HA . 16817 1 164 . 1 1 25 25 ALA HB1 H 1 1.529 0.000 . . . . . . 25 A QB . 16817 1 165 . 1 1 25 25 ALA HB2 H 1 1.529 0.000 . . . . . . 25 A QB . 16817 1 166 . 1 1 25 25 ALA HB3 H 1 1.529 0.000 . . . . . . 25 A QB . 16817 1 167 . 1 1 25 25 ALA N N 15 122.327 0.000 . 1 . . . . 25 A N . 16817 1 168 . 1 1 26 26 VAL H H 1 7.847 0.000 . 1 . . . . 26 V H . 16817 1 169 . 1 1 26 26 VAL HA H 1 3.759 0.000 . 1 . . . . 26 V HA . 16817 1 170 . 1 1 26 26 VAL HB H 1 2.186 0.000 . 1 . . . . 26 V HB . 16817 1 171 . 1 1 26 26 VAL HG11 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 172 . 1 1 26 26 VAL HG12 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 173 . 1 1 26 26 VAL HG13 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 174 . 1 1 26 26 VAL HG21 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 175 . 1 1 26 26 VAL HG22 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 176 . 1 1 26 26 VAL HG23 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 177 . 1 1 26 26 VAL N N 15 116.439 0.006 . 1 . . . . 26 V N . 16817 1 178 . 1 1 27 27 GLU H H 1 8.117 0.001 . 1 . . . . 27 E H . 16817 1 179 . 1 1 27 27 GLU HA H 1 4.135 0.000 . 1 . . . . 27 E HA . 16817 1 180 . 1 1 27 27 GLU HB2 H 1 2.199 0.000 . 2 . . . . 27 E QB . 16817 1 181 . 1 1 27 27 GLU HB3 H 1 2.199 0.000 . 2 . . . . 27 E QB . 16817 1 182 . 1 1 27 27 GLU HG2 H 1 2.615 0.000 . 2 . . . . 27 E HG2 . 16817 1 183 . 1 1 27 27 GLU HG3 H 1 2.493 0.000 . 2 . . . . 27 E HG3 . 16817 1 184 . 1 1 27 27 GLU N N 15 118.440 0.018 . 1 . . . . 27 E N . 16817 1 185 . 1 1 28 28 ASP H H 1 8.267 0.001 . 1 . . . . 28 D H . 16817 1 186 . 1 1 28 28 ASP HA H 1 4.549 0.000 . 1 . . . . 28 D HA . 16817 1 187 . 1 1 28 28 ASP HB2 H 1 3.088 0.000 . 2 . . . . 28 D HB2 . 16817 1 188 . 1 1 28 28 ASP HB3 H 1 2.876 0.000 . 2 . . . . 28 D HB3 . 16817 1 189 . 1 1 28 28 ASP N N 15 118.996 0.004 . 1 . . . . 28 D N . 16817 1 190 . 1 1 29 29 LEU H H 1 8.293 0.001 . 1 . . . . 29 L H . 16817 1 191 . 1 1 29 29 LEU HA H 1 4.173 0.000 . 1 . . . . 29 L HA . 16817 1 192 . 1 1 29 29 LEU HB2 H 1 1.932 0.000 . 2 . . . . 29 L QB . 16817 1 193 . 1 1 29 29 LEU HB3 H 1 1.932 0.000 . 2 . . . . 29 L QB . 16817 1 194 . 1 1 29 29 LEU HD11 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 195 . 1 1 29 29 LEU HD12 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 196 . 1 1 29 29 LEU HD13 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 197 . 1 1 29 29 LEU HD21 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 198 . 1 1 29 29 LEU HD22 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 199 . 1 1 29 29 LEU HD23 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 200 . 1 1 29 29 LEU HG H 1 1.660 0.000 . 1 . . . . 29 L HG . 16817 1 201 . 1 1 29 29 LEU N N 15 121.144 0.003 . 1 . . . . 29 L N . 16817 1 202 . 1 1 30 30 GLU H H 1 8.409 0.000 . 1 . . . . 30 E H . 16817 1 203 . 1 1 30 30 GLU HA H 1 4.173 0.000 . 1 . . . . 30 E HA . 16817 1 204 . 1 1 30 30 GLU HB2 H 1 2.225 0.000 . 2 . . . . 30 E QB . 16817 1 205 . 1 1 30 30 GLU HB3 H 1 2.225 0.000 . 2 . . . . 30 E QB . 16817 1 206 . 1 1 30 30 GLU HG2 H 1 2.676 0.000 . 2 . . . . 30 E HG2 . 16817 1 207 . 1 1 30 30 GLU HG3 H 1 2.491 0.000 . 2 . . . . 30 E HG3 . 16817 1 208 . 1 1 30 30 GLU N N 15 116.788 0.004 . 1 . . . . 30 E N . 16817 1 209 . 1 1 31 31 SER H H 1 7.974 0.000 . 1 . . . . 31 S H . 16817 1 210 . 1 1 31 31 SER HA H 1 4.384 0.000 . 1 . . . . 31 S HA . 16817 1 211 . 1 1 31 31 SER HB2 H 1 4.142 0.000 . 2 . . . . 31 S HB2 . 16817 1 212 . 1 1 31 31 SER HB3 H 1 4.050 0.000 . 2 . . . . 31 S HB3 . 16817 1 213 . 1 1 31 31 SER N N 15 113.825 0.014 . 1 . . . . 31 S N . 16817 1 214 . 1 1 32 32 VAL H H 1 7.857 0.001 . 1 . . . . 32 V H . 16817 1 215 . 1 1 32 32 VAL HA H 1 4.016 0.000 . 1 . . . . 32 V HA . 16817 1 216 . 1 1 32 32 VAL HB H 1 2.259 0.000 . 1 . . . . 32 V HB . 16817 1 217 . 1 1 32 32 VAL HG11 H 1 1.096 0.000 . . . . . . 32 V QG1 . 16817 1 218 . 1 1 32 32 VAL HG12 H 1 1.096 0.000 . . . . . . 32 V QG1 . 16817 1 219 . 1 1 32 32 VAL HG13 H 1 1.096 0.000 . . . . . . 32 V QG1 . 16817 1 220 . 1 1 32 32 VAL HG21 H 1 1.019 0.000 . . . . . . 32 V QG2 . 16817 1 221 . 1 1 32 32 VAL HG22 H 1 1.019 0.000 . . . . . . 32 V QG2 . 16817 1 222 . 1 1 32 32 VAL HG23 H 1 1.019 0.000 . . . . . . 32 V QG2 . 16817 1 223 . 1 1 32 32 VAL N N 15 120.809 0.005 . 1 . . . . 32 V N . 16817 1 224 . 1 1 33 33 GLY H H 1 8.304 0.000 . 1 . . . . 33 G H . 16817 1 225 . 1 1 33 33 GLY HA2 H 1 3.983 0.000 . 2 . . . . 33 G HA . 16817 1 226 . 1 1 33 33 GLY HA3 H 1 3.983 0.000 . 2 . . . . 33 G HA . 16817 1 227 . 1 1 33 33 GLY N N 15 108.725 0.000 . 1 . . . . 33 G N . 16817 1 228 . 1 1 34 34 LYS H H 1 7.970 0.002 . 1 . . . . 34 K H . 16817 1 229 . 1 1 34 34 LYS HA H 1 4.296 0.000 . 1 . . . . 34 K HA . 16817 1 230 . 1 1 34 34 LYS HB2 H 1 1.942 0.000 . 2 . . . . 34 K QB . 16817 1 231 . 1 1 34 34 LYS HB3 H 1 1.942 0.000 . 2 . . . . 34 K QB . 16817 1 232 . 1 1 34 34 LYS HD2 H 1 1.734 0.000 . 2 . . . . 34 K QD . 16817 1 233 . 1 1 34 34 LYS HD3 H 1 1.734 0.000 . 2 . . . . 34 K QD . 16817 1 234 . 1 1 34 34 LYS HG2 H 1 1.609 0.000 . 2 . . . . 34 K QG . 16817 1 235 . 1 1 34 34 LYS HG3 H 1 1.609 0.000 . 2 . . . . 34 K QG . 16817 1 236 . 1 1 34 34 LYS N N 15 119.040 0.000 . 1 . . . . 34 K N . 16817 1 237 . 1 1 35 35 GLY H H 1 8.216 0.000 . 1 . . . . 35 G H . 16817 1 238 . 1 1 35 35 GLY HA2 H 1 3.993 0.000 . 2 . . . . 35 G HA . 16817 1 239 . 1 1 35 35 GLY HA3 H 1 3.993 0.000 . 2 . . . . 35 G HA . 16817 1 240 . 1 1 35 35 GLY N N 15 107.328 0.000 . 1 . . . . 35 G N . 16817 1 241 . 1 1 36 36 ALA H H 1 7.976 0.001 . 1 . . . . 36 A H . 16817 1 242 . 1 1 36 36 ALA HA H 1 4.349 0.000 . 1 . . . . 36 A HA . 16817 1 243 . 1 1 36 36 ALA HB1 H 1 1.459 0.000 . . . . . . 36 A QB . 16817 1 244 . 1 1 36 36 ALA HB2 H 1 1.459 0.000 . . . . . . 36 A QB . 16817 1 245 . 1 1 36 36 ALA HB3 H 1 1.459 0.000 . . . . . . 36 A QB . 16817 1 246 . 1 1 36 36 ALA N N 15 122.727 0.000 . 1 . . . . 36 A N . 16817 1 247 . 1 1 37 37 VAL H H 1 7.750 0.000 . 1 . . . . 37 V H . 16817 1 248 . 1 1 37 37 VAL HA H 1 3.965 0.000 . 1 . . . . 37 V HA . 16817 1 249 . 1 1 37 37 VAL HB H 1 2.114 0.000 . 1 . . . . 37 V HB . 16817 1 250 . 1 1 37 37 VAL HG11 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 251 . 1 1 37 37 VAL HG12 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 252 . 1 1 37 37 VAL HG13 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 253 . 1 1 37 37 VAL HG21 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 254 . 1 1 37 37 VAL HG22 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 255 . 1 1 37 37 VAL HG23 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 256 . 1 1 37 37 VAL N N 15 116.405 0.015 . 1 . . . . 37 V N . 16817 1 257 . 1 1 38 38 HIS H H 1 8.295 0.001 . 1 . . . . 38 H H . 16817 1 258 . 1 1 38 38 HIS HA H 1 4.637 0.000 . 1 . . . . 38 H HA . 16817 1 259 . 1 1 38 38 HIS HB2 H 1 3.350 0.000 . 2 . . . . 38 H HB2 . 16817 1 260 . 1 1 38 38 HIS HB3 H 1 3.272 0.000 . 2 . . . . 38 H HB3 . 16817 1 261 . 1 1 38 38 HIS N N 15 119.030 0.003 . 1 . . . . 38 H N . 16817 1 262 . 1 1 39 39 ASP H H 1 8.213 0.002 . 1 . . . . 39 D H . 16817 1 263 . 1 1 39 39 ASP HA H 1 4.719 0.000 . 1 . . . . 39 D HA . 16817 1 264 . 1 1 39 39 ASP HB2 H 1 2.928 0.000 . 2 . . . . 39 D QB . 16817 1 265 . 1 1 39 39 ASP HB3 H 1 2.928 0.000 . 2 . . . . 39 D QB . 16817 1 266 . 1 1 39 39 ASP N N 15 118.838 0.001 . 1 . . . . 39 D N . 16817 1 267 . 1 1 40 40 VAL H H 1 8.102 0.000 . 1 . . . . 40 V H . 16817 1 268 . 1 1 40 40 VAL HA H 1 3.840 0.000 . 1 . . . . 40 V HA . 16817 1 269 . 1 1 40 40 VAL HB H 1 2.167 0.000 . 1 . . . . 40 V HB . 16817 1 270 . 1 1 40 40 VAL HG11 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 271 . 1 1 40 40 VAL HG12 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 272 . 1 1 40 40 VAL HG13 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 273 . 1 1 40 40 VAL HG21 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 274 . 1 1 40 40 VAL HG22 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 275 . 1 1 40 40 VAL HG23 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 276 . 1 1 40 40 VAL N N 15 120.250 0.008 . 1 . . . . 40 V N . 16817 1 277 . 1 1 41 41 LYS H H 1 8.143 0.001 . 1 . . . . 41 K H . 16817 1 278 . 1 1 41 41 LYS HA H 1 4.004 0.000 . 1 . . . . 41 K HA . 16817 1 279 . 1 1 41 41 LYS HB2 H 1 1.893 0.000 . 2 . . . . 41 K QB . 16817 1 280 . 1 1 41 41 LYS HB3 H 1 1.893 0.000 . 2 . . . . 41 K QB . 16817 1 281 . 1 1 41 41 LYS HD2 H 1 1.719 0.000 . 2 . . . . 41 K QD . 16817 1 282 . 1 1 41 41 LYS HD3 H 1 1.719 0.000 . 2 . . . . 41 K QD . 16817 1 283 . 1 1 41 41 LYS HG2 H 1 1.516 0.000 . 2 . . . . 41 K QG . 16817 1 284 . 1 1 41 41 LYS HG3 H 1 1.516 0.000 . 2 . . . . 41 K QG . 16817 1 285 . 1 1 41 41 LYS N N 15 120.022 0.007 . 1 . . . . 41 K N . 16817 1 286 . 1 1 42 42 ASP H H 1 7.834 0.000 . 1 . . . . 42 D H . 16817 1 287 . 1 1 42 42 ASP HA H 1 4.558 0.000 . 1 . . . . 42 D HA . 16817 1 288 . 1 1 42 42 ASP HB2 H 1 2.931 0.000 . 2 . . . . 42 D QB . 16817 1 289 . 1 1 42 42 ASP HB3 H 1 2.931 0.000 . 2 . . . . 42 D QB . 16817 1 290 . 1 1 42 42 ASP N N 15 116.115 0.011 . 1 . . . . 42 D N . 16817 1 291 . 1 1 43 43 VAL H H 1 7.720 0.000 . 1 . . . . 43 V H . 16817 1 292 . 1 1 43 43 VAL HA H 1 3.820 0.000 . 1 . . . . 43 V HA . 16817 1 293 . 1 1 43 43 VAL HB H 1 2.288 0.000 . 1 . . . . 43 V HB . 16817 1 294 . 1 1 43 43 VAL HG11 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 295 . 1 1 43 43 VAL HG12 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 296 . 1 1 43 43 VAL HG13 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 297 . 1 1 43 43 VAL HG21 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 298 . 1 1 43 43 VAL HG22 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 299 . 1 1 43 43 VAL HG23 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 300 . 1 1 43 43 VAL N N 15 119.706 0.007 . 1 . . . . 43 V N . 16817 1 301 . 1 1 44 44 LEU H H 1 8.314 0.001 . 1 . . . . 44 L H . 16817 1 302 . 1 1 44 44 LEU HA H 1 4.151 0.000 . 1 . . . . 44 L HA . 16817 1 303 . 1 1 44 44 LEU HB2 H 1 1.841 0.000 . 2 . . . . 44 L QB . 16817 1 304 . 1 1 44 44 LEU HB3 H 1 1.841 0.000 . 2 . . . . 44 L QB . 16817 1 305 . 1 1 44 44 LEU HD11 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 306 . 1 1 44 44 LEU HD12 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 307 . 1 1 44 44 LEU HD13 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 308 . 1 1 44 44 LEU HD21 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 309 . 1 1 44 44 LEU HD22 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 310 . 1 1 44 44 LEU HD23 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 311 . 1 1 44 44 LEU HG H 1 1.581 0.000 . 1 . . . . 44 L HG . 16817 1 312 . 1 1 44 44 LEU N N 15 120.133 0.026 . 1 . . . . 44 L N . 16817 1 313 . 1 1 45 45 ASP H H 1 8.342 0.000 . 1 . . . . 45 D H . 16817 1 314 . 1 1 45 45 ASP HA H 1 4.628 0.000 . 1 . . . . 45 D HA . 16817 1 315 . 1 1 45 45 ASP HB2 H 1 3.009 0.000 . 2 . . . . 45 D QB . 16817 1 316 . 1 1 45 45 ASP HB3 H 1 3.009 0.000 . 2 . . . . 45 D QB . 16817 1 317 . 1 1 45 45 ASP N N 15 114.945 0.001 . 1 . . . . 45 D N . 16817 1 318 . 1 1 46 46 SER H H 1 7.828 0.000 . 1 . . . . 46 S H . 16817 1 319 . 1 1 46 46 SER HA H 1 4.534 0.000 . 1 . . . . 46 S HA . 16817 1 320 . 1 1 46 46 SER HB2 H 1 4.114 0.000 . 2 . . . . 46 S HB2 . 16817 1 321 . 1 1 46 46 SER HB3 H 1 4.011 0.000 . 2 . . . . 46 S HB3 . 16817 1 322 . 1 1 46 46 SER N N 15 113.573 0.011 . 1 . . . . 46 S N . 16817 1 323 . 1 1 47 47 VAL H H 1 7.733 0.001 . 1 . . . . 47 V H . 16817 1 324 . 1 1 47 47 VAL HA H 1 4.271 0.000 . 1 . . . . 47 V HA . 16817 1 325 . 1 1 47 47 VAL HB H 1 2.225 0.000 . 1 . . . . 47 V HB . 16817 1 326 . 1 1 47 47 VAL HG11 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 327 . 1 1 47 47 VAL HG12 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 328 . 1 1 47 47 VAL HG13 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 329 . 1 1 47 47 VAL HG21 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 330 . 1 1 47 47 VAL HG22 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 331 . 1 1 47 47 VAL HG23 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 332 . 1 1 47 47 VAL N N 15 118.034 0.008 . 1 . . . . 47 V N . 16817 1 333 . 1 1 48 48 LEU H H 1 7.826 0.001 . 1 . . . . 48 L H . 16817 1 334 . 1 1 48 48 LEU HA H 1 4.445 0.000 . 1 . . . . 48 L HA . 16817 1 335 . 1 1 48 48 LEU HB2 H 1 1.794 0.000 . 2 . . . . 48 L QB . 16817 1 336 . 1 1 48 48 LEU HB3 H 1 1.794 0.000 . 2 . . . . 48 L QB . 16817 1 337 . 1 1 48 48 LEU HD11 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 338 . 1 1 48 48 LEU HD12 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 339 . 1 1 48 48 LEU HD13 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 340 . 1 1 48 48 LEU HD21 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 341 . 1 1 48 48 LEU HD22 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 342 . 1 1 48 48 LEU HD23 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 343 . 1 1 48 48 LEU HG H 1 1.656 0.000 . 1 . . . . 48 L HG . 16817 1 344 . 1 1 48 48 LEU N N 15 122.474 0.009 . 1 . . . . 48 L N . 16817 1 stop_ save_