data_30271 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30271 _Entry.Title ; Solution structure of VKK38 bound to plasminogen kringle 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-10 _Entry.Accession_date 2017-03-10 _Entry.Last_release_date 2017-06-20 _Entry.Original_release_date 2017-06-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Yuan Y. . . . 30271 2 F. Castellino F. . . . 30271 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BLOOD CLOTTING' . 30271 PROTEIN/PEPTIDE . 30271 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30271 spectral_peak_list 1 30271 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 133 30271 '15N chemical shifts' 37 30271 '1H chemical shifts' 170 30271 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 . . 2017-11-22 2017-03-10 update BMRB 'update entry citation' 30271 1 . . 2017-07-20 2017-03-10 original author 'original release' 30271 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5V4U 'BMRB Entry Tracking System' 30271 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30271 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.M117.794198 _Citation.PubMed_ID 28724633 _Citation.Full_citation . _Citation.Title ; Conformationally organized lysine isosteres in Streptococcus pyogenes M protein mediate direct high-affinity binding to human plasminogen ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 292 _Citation.Journal_issue 36 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0353 _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 15016 _Citation.Page_last 15027 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yue Yuan Y. . . . 30271 1 2 Jaroslav Zajicek J. . . . 30271 1 3 Cunjia Qiu C. . . . 30271 1 4 Vishwanatha Chandrahas V. . . . 30271 1 5 Shaun Lee S. W. . . 30271 1 6 Victoria Ploplis V. A. . . 30271 1 7 Francis Castellino F. J. . . 30271 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30271 _Assembly.ID 1 _Assembly.Name 'M protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 entity_1 1 $entity_1 A A yes . . . . . . 30271 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30271 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'M protein' _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 ; GSVKKLNDEVALERLKNERH VHDEEVELERLKNERHDHDY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 60-96' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4892.360 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 GLY . 30271 1 2 2 SER . 30271 1 3 3 VAL . 30271 1 4 4 LYS . 30271 1 5 5 LYS . 30271 1 6 6 LEU . 30271 1 7 7 ASN . 30271 1 8 8 ASP . 30271 1 9 9 GLU . 30271 1 10 10 VAL . 30271 1 11 11 ALA . 30271 1 12 12 LEU . 30271 1 13 13 GLU . 30271 1 14 14 ARG . 30271 1 15 15 LEU . 30271 1 16 16 LYS . 30271 1 17 17 ASN . 30271 1 18 18 GLU . 30271 1 19 19 ARG . 30271 1 20 20 HIS . 30271 1 21 21 VAL . 30271 1 22 22 HIS . 30271 1 23 23 ASP . 30271 1 24 24 GLU . 30271 1 25 25 GLU . 30271 1 26 26 VAL . 30271 1 27 27 GLU . 30271 1 28 28 LEU . 30271 1 29 29 GLU . 30271 1 30 30 ARG . 30271 1 31 31 LEU . 30271 1 32 32 LYS . 30271 1 33 33 ASN . 30271 1 34 34 GLU . 30271 1 35 35 ARG . 30271 1 36 36 HIS . 30271 1 37 37 ASP . 30271 1 38 38 HIS . 30271 1 39 39 ASP . 30271 1 40 40 TYR . 30271 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30271 1 . SER 2 2 30271 1 . VAL 3 3 30271 1 . LYS 4 4 30271 1 . LYS 5 5 30271 1 . LEU 6 6 30271 1 . ASN 7 7 30271 1 . ASP 8 8 30271 1 . GLU 9 9 30271 1 . VAL 10 10 30271 1 . ALA 11 11 30271 1 . LEU 12 12 30271 1 . GLU 13 13 30271 1 . ARG 14 14 30271 1 . LEU 15 15 30271 1 . LYS 16 16 30271 1 . ASN 17 17 30271 1 . GLU 18 18 30271 1 . ARG 19 19 30271 1 . HIS 20 20 30271 1 . VAL 21 21 30271 1 . HIS 22 22 30271 1 . ASP 23 23 30271 1 . GLU 24 24 30271 1 . GLU 25 25 30271 1 . VAL 26 26 30271 1 . GLU 27 27 30271 1 . LEU 28 28 30271 1 . GLU 29 29 30271 1 . ARG 30 30 30271 1 . LEU 31 31 30271 1 . LYS 32 32 30271 1 . ASN 33 33 30271 1 . GLU 34 34 30271 1 . ARG 35 35 30271 1 . HIS 36 36 30271 1 . ASP 37 37 30271 1 . HIS 38 38 30271 1 . ASP 39 39 30271 1 . TYR 40 40 30271 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 30271 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1314 organism . 'Streptococcus pyogenes' 'Streptococcus pyogenes' . . Bacteria . Streptococcus pyogenes . . . . . . . . . . . emm . 30271 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 30271 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . PET-15B . . . . . . 30271 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30271 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM [U-13C; U-15N] VKK38, 2.5 mM Kringle2, 20 mM [U-100% 2H] BisTris-d19, 0.2 mM DSS, 2 mM EDTA, 3 mM sodium azide, 95% H2O/5% D2O ; _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 BisTris-d19 '[U-100% 2H]' . . . . . . 20 . . mM . . . . 30271 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 30271 1 3 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 30271 1 4 Kringle2 'natural abundance' . . . . . . 2.5 . . mM . . . . 30271 1 5 VKK38 '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30271 1 6 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 30271 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 30271 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 30271 1 pH 6.7 . pH 30271 1 pressure 1 . atm 30271 1 temperature 298 . K 30271 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30271 _Software.ID 2 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30271 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30271 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30271 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30271 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30271 3 'peak picking' 30271 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30271 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30271 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30271 4 'structure calculation' 30271 4 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30271 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30271 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30271 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30271 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30271 _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 NMR_spectrometer_1 Bruker Avance . 800 . . . 30271 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 30271 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30271 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30271 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30271 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30271 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30271 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30271 1 7 '3D 15N HSQC-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30271 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30271 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.2514419530 . . . . . 30271 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30271 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 30271 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30271 _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 $chem_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 1 '2D 1H-15N HSQC' . . . 30271 1 2 '3D HNCO' . . . 30271 1 3 '3D C(CO)NH' . . . 30271 1 4 '3D CBCA(CO)NH' . . . 30271 1 5 '3D HNCA' . . . 30271 1 6 '2D 1H-13C HSQC aromatic' . . . 30271 1 7 '3D 15N HSQC-NOESY' . . . 30271 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.842 0.02 0.570 1 . . . . A 1 GLY HA2 . 30271 1 2 . 1 1 1 1 GLY HA3 H 1 3.842 0.02 0.570 1 . . . . A 1 GLY HA3 . 30271 1 3 . 1 1 1 1 GLY CA C 13 43.884 0.20 0.570 1 . . . . A 1 GLY CA . 30271 1 4 . 1 1 2 2 SER HA H 1 4.504 0.02 1.000 1 . . . . A 2 SER HA . 30271 1 5 . 1 1 2 2 SER HB2 H 1 3.804 0.02 1.000 2 . . . . A 2 SER HB2 . 30271 1 6 . 1 1 2 2 SER HB3 H 1 3.804 0.02 1.000 2 . . . . A 2 SER HB3 . 30271 1 7 . 1 1 2 2 SER C C 13 174.587 0.20 1.000 1 . . . . A 2 SER C . 30271 1 8 . 1 1 2 2 SER CA C 13 58.220 0.20 0.534 1 . . . . A 2 SER CA . 30271 1 9 . 1 1 2 2 SER CB C 13 64.119 0.20 1.000 1 . . . . A 2 SER CB . 30271 1 10 . 1 1 3 3 VAL H H 1 8.317 0.02 1.000 1 . . . . A 3 VAL H . 30271 1 11 . 1 1 3 3 VAL HA H 1 4.069 0.02 1.000 1 . . . . A 3 VAL HA . 30271 1 12 . 1 1 3 3 VAL HB H 1 2.014 0.02 1.000 1 . . . . A 3 VAL HB . 30271 1 13 . 1 1 3 3 VAL HG11 H 1 0.873 0.02 1.000 1 . . . . A 3 VAL HG11 . 30271 1 14 . 1 1 3 3 VAL HG12 H 1 0.873 0.02 1.000 1 . . . . A 3 VAL HG12 . 30271 1 15 . 1 1 3 3 VAL HG13 H 1 0.873 0.02 1.000 1 . . . . A 3 VAL HG13 . 30271 1 16 . 1 1 3 3 VAL HG21 H 1 0.873 0.02 1.000 1 . . . . A 3 VAL HG21 . 30271 1 17 . 1 1 3 3 VAL HG22 H 1 0.873 0.02 1.000 1 . . . . A 3 VAL HG22 . 30271 1 18 . 1 1 3 3 VAL HG23 H 1 0.873 0.02 1.000 1 . . . . A 3 VAL HG23 . 30271 1 19 . 1 1 3 3 VAL C C 13 176.155 0.20 1.000 1 . . . . A 3 VAL C . 30271 1 20 . 1 1 3 3 VAL CA C 13 62.537 0.20 1.000 1 . . . . A 3 VAL CA . 30271 1 21 . 1 1 3 3 VAL CB C 13 32.722 0.20 1.000 1 . . . . A 3 VAL CB . 30271 1 22 . 1 1 3 3 VAL CG1 C 13 21.272 0.20 0.692 2 . . . . A 3 VAL CG1 . 30271 1 23 . 1 1 3 3 VAL CG2 C 13 21.272 0.20 0.210 2 . . . . A 3 VAL CG2 . 30271 1 24 . 1 1 3 3 VAL N N 15 122.402 0.20 1.000 1 . . . . A 3 VAL N . 30271 1 25 . 1 1 4 4 LYS H H 1 8.420 0.02 1.000 1 . . . . A 4 LYS H . 30271 1 26 . 1 1 4 4 LYS HA H 1 4.192 0.02 1.000 1 . . . . A 4 LYS HA . 30271 1 27 . 1 1 4 4 LYS HB2 H 1 1.684 0.02 0.686 2 . . . . A 4 LYS HB2 . 30271 1 28 . 1 1 4 4 LYS HG2 H 1 1.342 0.02 0.685 2 . . . . A 4 LYS HG2 . 30271 1 29 . 1 1 4 4 LYS HG3 H 1 1.342 0.02 0.685 2 . . . . A 4 LYS HG3 . 30271 1 30 . 1 1 4 4 LYS C C 13 176.296 0.20 1.000 1 . . . . A 4 LYS C . 30271 1 31 . 1 1 4 4 LYS CA C 13 56.507 0.20 0.746 1 . . . . A 4 LYS CA . 30271 1 32 . 1 1 4 4 LYS CB C 13 32.940 0.20 1.000 1 . . . . A 4 LYS CB . 30271 1 33 . 1 1 4 4 LYS CG C 13 24.884 0.20 0.067 1 . . . . A 4 LYS CG . 30271 1 34 . 1 1 4 4 LYS N N 15 125.837 0.20 1.000 1 . . . . A 4 LYS N . 30271 1 35 . 1 1 5 5 LYS H H 1 8.338 0.02 1.000 1 . . . . A 5 LYS H . 30271 1 36 . 1 1 5 5 LYS HA H 1 4.253 0.02 1.000 1 . . . . A 5 LYS HA . 30271 1 37 . 1 1 5 5 LYS HB2 H 1 1.716 0.02 1.000 2 . . . . A 5 LYS HB2 . 30271 1 38 . 1 1 5 5 LYS HB3 H 1 1.716 0.02 1.000 2 . . . . A 5 LYS HB3 . 30271 1 39 . 1 1 5 5 LYS HG2 H 1 1.352 0.02 1.000 2 . . . . A 5 LYS HG2 . 30271 1 40 . 1 1 5 5 LYS HG3 H 1 1.352 0.02 1.000 2 . . . . A 5 LYS HG3 . 30271 1 41 . 1 1 5 5 LYS HD2 H 1 0.924 0.02 1.000 2 . . . . A 5 LYS HD2 . 30271 1 42 . 1 1 5 5 LYS C C 13 176.422 0.20 1.000 1 . . . . A 5 LYS C . 30271 1 43 . 1 1 5 5 LYS CA C 13 56.427 0.20 1.000 1 . . . . A 5 LYS CA . 30271 1 44 . 1 1 5 5 LYS CB C 13 33.240 0.20 1.000 1 . . . . A 5 LYS CB . 30271 1 45 . 1 1 5 5 LYS CG C 13 24.885 0.20 0.826 1 . . . . A 5 LYS CG . 30271 1 46 . 1 1 5 5 LYS N N 15 123.031 0.20 1.000 1 . . . . A 5 LYS N . 30271 1 47 . 1 1 6 6 LEU H H 1 8.394 0.02 1.000 1 . . . . A 6 LEU H . 30271 1 48 . 1 1 6 6 LEU HA H 1 4.261 0.02 1.000 1 . . . . A 6 LEU HA . 30271 1 49 . 1 1 6 6 LEU HB2 H 1 1.595 0.02 1.000 2 . . . . A 6 LEU HB2 . 30271 1 50 . 1 1 6 6 LEU HB3 H 1 1.595 0.02 1.000 2 . . . . A 6 LEU HB3 . 30271 1 51 . 1 1 6 6 LEU HD11 H 1 0.938 0.02 1.000 2 . . . . A 6 LEU HD11 . 30271 1 52 . 1 1 6 6 LEU HD12 H 1 0.938 0.02 1.000 2 . . . . A 6 LEU HD12 . 30271 1 53 . 1 1 6 6 LEU HD13 H 1 0.938 0.02 1.000 2 . . . . A 6 LEU HD13 . 30271 1 54 . 1 1 6 6 LEU HD21 H 1 0.938 0.02 1.000 2 . . . . A 6 LEU HD21 . 30271 1 55 . 1 1 6 6 LEU HD22 H 1 0.938 0.02 1.000 2 . . . . A 6 LEU HD22 . 30271 1 56 . 1 1 6 6 LEU HD23 H 1 0.938 0.02 1.000 2 . . . . A 6 LEU HD23 . 30271 1 57 . 1 1 6 6 LEU C C 13 177.383 0.20 1.000 1 . . . . A 6 LEU C . 30271 1 58 . 1 1 6 6 LEU CA C 13 55.080 0.20 1.000 1 . . . . A 6 LEU CA . 30271 1 59 . 1 1 6 6 LEU CB C 13 42.853 0.20 1.000 1 . . . . A 6 LEU CB . 30271 1 60 . 1 1 6 6 LEU N N 15 123.979 0.20 1.000 1 . . . . A 6 LEU N . 30271 1 61 . 1 1 7 7 ASN H H 1 8.550 0.02 1.000 1 . . . . A 7 ASN H . 30271 1 62 . 1 1 7 7 ASN HA H 1 4.520 0.02 1.000 1 . . . . A 7 ASN HA . 30271 1 63 . 1 1 7 7 ASN HB2 H 1 2.844 0.02 0.818 2 . . . . A 7 ASN HB2 . 30271 1 64 . 1 1 7 7 ASN HB3 H 1 2.844 0.02 0.711 2 . . . . A 7 ASN HB3 . 30271 1 65 . 1 1 7 7 ASN C C 13 176.158 0.20 1.000 1 . . . . A 7 ASN C . 30271 1 66 . 1 1 7 7 ASN CA C 13 54.476 0.20 0.542 1 . . . . A 7 ASN CA . 30271 1 67 . 1 1 7 7 ASN CB C 13 38.708 0.20 1.000 1 . . . . A 7 ASN CB . 30271 1 68 . 1 1 7 7 ASN N N 15 118.782 0.20 1.000 1 . . . . A 7 ASN N . 30271 1 69 . 1 1 8 8 ASP H H 1 8.647 0.02 1.000 1 . . . . A 8 ASP H . 30271 1 70 . 1 1 8 8 ASP HA H 1 4.537 0.02 1.000 1 . . . . A 8 ASP HA . 30271 1 71 . 1 1 8 8 ASP HB2 H 1 2.579 0.02 1.000 2 . . . . A 8 ASP HB2 . 30271 1 72 . 1 1 8 8 ASP HB3 H 1 2.579 0.02 0.714 2 . . . . A 8 ASP HB3 . 30271 1 73 . 1 1 8 8 ASP C C 13 177.162 0.20 1.000 1 . . . . A 8 ASP C . 30271 1 74 . 1 1 8 8 ASP CA C 13 56.618 0.20 0.594 1 . . . . A 8 ASP CA . 30271 1 75 . 1 1 8 8 ASP CB C 13 41.005 0.20 1.000 1 . . . . A 8 ASP CB . 30271 1 76 . 1 1 8 8 ASP N N 15 120.026 0.20 1.000 1 . . . . A 8 ASP N . 30271 1 77 . 1 1 9 9 GLU H H 1 8.370 0.02 1.000 1 . . . . A 9 GLU H . 30271 1 78 . 1 1 9 9 GLU HA H 1 4.537 0.02 1.000 1 . . . . A 9 GLU HA . 30271 1 79 . 1 1 9 9 GLU HB2 H 1 2.579 0.02 1.000 2 . . . . A 9 GLU HB2 . 30271 1 80 . 1 1 9 9 GLU HB3 H 1 2.579 0.02 1.000 2 . . . . A 9 GLU HB3 . 30271 1 81 . 1 1 9 9 GLU CA C 13 59.477 0.20 0.666 1 . . . . A 9 GLU CA . 30271 1 82 . 1 1 9 9 GLU CB C 13 30.309 0.20 0.375 1 . . . . A 9 GLU CB . 30271 1 83 . 1 1 9 9 GLU CG C 13 36.390 0.20 0.081 1 . . . . A 9 GLU CG . 30271 1 84 . 1 1 9 9 GLU N N 15 120.770 0.20 1.000 1 . . . . A 9 GLU N . 30271 1 85 . 1 1 10 10 VAL HA H 1 3.859 0.02 1.000 1 . . . . A 10 VAL HA . 30271 1 86 . 1 1 10 10 VAL HB H 1 2.186 0.02 1.000 1 . . . . A 10 VAL HB . 30271 1 87 . 1 1 10 10 VAL HG11 H 1 1.064 0.02 1.000 1 . . . . A 10 VAL HG11 . 30271 1 88 . 1 1 10 10 VAL HG12 H 1 1.064 0.02 1.000 1 . . . . A 10 VAL HG12 . 30271 1 89 . 1 1 10 10 VAL HG13 H 1 1.064 0.02 1.000 1 . . . . A 10 VAL HG13 . 30271 1 90 . 1 1 10 10 VAL HG21 H 1 1.064 0.02 1.000 1 . . . . A 10 VAL HG21 . 30271 1 91 . 1 1 10 10 VAL HG22 H 1 1.064 0.02 1.000 1 . . . . A 10 VAL HG22 . 30271 1 92 . 1 1 10 10 VAL HG23 H 1 1.064 0.02 1.000 1 . . . . A 10 VAL HG23 . 30271 1 93 . 1 1 10 10 VAL C C 13 178.427 0.20 0.980 1 . . . . A 10 VAL C . 30271 1 94 . 1 1 10 10 VAL CA C 13 65.944 0.20 1.000 1 . . . . A 10 VAL CA . 30271 1 95 . 1 1 10 10 VAL CB C 13 31.768 0.20 1.000 1 . . . . A 10 VAL CB . 30271 1 96 . 1 1 10 10 VAL CG1 C 13 22.650 0.20 0.503 2 . . . . A 10 VAL CG1 . 30271 1 97 . 1 1 10 10 VAL CG2 C 13 22.650 0.20 0.363 2 . . . . A 10 VAL CG2 . 30271 1 98 . 1 1 11 11 ALA H H 1 7.879 0.02 0.980 1 . . . . A 11 ALA H . 30271 1 99 . 1 1 11 11 ALA HA H 1 4.204 0.02 1.000 1 . . . . A 11 ALA HA . 30271 1 100 . 1 1 11 11 ALA HB1 H 1 1.626 0.02 1.000 1 . . . . A 11 ALA HB1 . 30271 1 101 . 1 1 11 11 ALA HB2 H 1 1.626 0.02 1.000 1 . . . . A 11 ALA HB2 . 30271 1 102 . 1 1 11 11 ALA HB3 H 1 1.626 0.02 1.000 1 . . . . A 11 ALA HB3 . 30271 1 103 . 1 1 11 11 ALA C C 13 180.878 0.20 0.990 1 . . . . A 11 ALA C . 30271 1 104 . 1 1 11 11 ALA CA C 13 55.240 0.20 1.000 1 . . . . A 11 ALA CA . 30271 1 105 . 1 1 11 11 ALA CB C 13 17.990 0.20 1.000 1 . . . . A 11 ALA CB . 30271 1 106 . 1 1 11 11 ALA N N 15 123.206 0.20 0.980 1 . . . . A 11 ALA N . 30271 1 107 . 1 1 12 12 LEU H H 1 8.168 0.02 0.990 1 . . . . A 12 LEU H . 30271 1 108 . 1 1 12 12 LEU HA H 1 4.199 0.02 1.000 1 . . . . A 12 LEU HA . 30271 1 109 . 1 1 12 12 LEU HD11 H 1 0.819 0.02 0.152 2 . . . . A 12 LEU HD11 . 30271 1 110 . 1 1 12 12 LEU HD12 H 1 0.819 0.02 0.152 2 . . . . A 12 LEU HD12 . 30271 1 111 . 1 1 12 12 LEU HD13 H 1 0.819 0.02 0.152 2 . . . . A 12 LEU HD13 . 30271 1 112 . 1 1 12 12 LEU HD21 H 1 0.819 0.02 0.152 2 . . . . A 12 LEU HD21 . 30271 1 113 . 1 1 12 12 LEU HD22 H 1 0.819 0.02 0.152 2 . . . . A 12 LEU HD22 . 30271 1 114 . 1 1 12 12 LEU HD23 H 1 0.819 0.02 0.152 2 . . . . A 12 LEU HD23 . 30271 1 115 . 1 1 12 12 LEU C C 13 177.600 0.20 0.990 1 . . . . A 12 LEU C . 30271 1 116 . 1 1 12 12 LEU CA C 13 58.272 0.20 1.000 1 . . . . A 12 LEU CA . 30271 1 117 . 1 1 12 12 LEU CB C 13 41.590 0.20 1.000 1 . . . . A 12 LEU CB . 30271 1 118 . 1 1 12 12 LEU CG C 13 27.490 0.20 1.000 1 . . . . A 12 LEU CG . 30271 1 119 . 1 1 12 12 LEU CD1 C 13 22.670 0.20 1.000 2 . . . . A 12 LEU CD1 . 30271 1 120 . 1 1 12 12 LEU CD2 C 13 22.670 0.20 1.000 2 . . . . A 12 LEU CD2 . 30271 1 121 . 1 1 12 12 LEU N N 15 118.187 0.20 0.990 1 . . . . A 12 LEU N . 30271 1 122 . 1 1 13 13 GLU H H 1 7.790 0.02 0.990 1 . . . . A 13 GLU H . 30271 1 123 . 1 1 13 13 GLU HB2 H 1 1.658 0.20 0.425 2 . . . . A 13 GLU HB2 . 30271 1 124 . 1 1 13 13 GLU HG2 H 1 2.208 0.20 0.425 2 . . . . A 13 GLU HG2 . 30271 1 125 . 1 1 13 13 GLU C C 13 180.183 0.20 0.453 1 . . . . A 13 GLU C . 30271 1 126 . 1 1 13 13 GLU CA C 13 59.802 0.20 0.453 1 . . . . A 13 GLU CA . 30271 1 127 . 1 1 13 13 GLU CB C 13 29.490 0.20 0.304 1 . . . . A 13 GLU CB . 30271 1 128 . 1 1 13 13 GLU CG C 13 35.880 0.20 0.304 1 . . . . A 13 GLU CG . 30271 1 129 . 1 1 13 13 GLU N N 15 120.620 0.20 0.990 1 . . . . A 13 GLU N . 30271 1 130 . 1 1 14 14 ARG H H 1 8.518 0.02 0.401 1 . . . . A 14 ARG H . 30271 1 131 . 1 1 14 14 ARG HA H 1 4.069 0.02 1.000 1 . . . . A 14 ARG HA . 30271 1 132 . 1 1 14 14 ARG HB2 H 1 2.153 0.02 0.804 2 . . . . A 14 ARG HB2 . 30271 1 133 . 1 1 14 14 ARG C C 13 180.419 0.20 0.991 1 . . . . A 14 ARG C . 30271 1 134 . 1 1 14 14 ARG CA C 13 58.176 0.20 1.000 1 . . . . A 14 ARG CA . 30271 1 135 . 1 1 14 14 ARG N N 15 121.156 0.20 0.401 1 . . . . A 14 ARG N . 30271 1 136 . 1 1 15 15 LEU H H 1 8.574 0.02 0.991 1 . . . . A 15 LEU H . 30271 1 137 . 1 1 15 15 LEU HA H 1 4.131 0.02 1.000 1 . . . . A 15 LEU HA . 30271 1 138 . 1 1 15 15 LEU C C 13 178.565 0.20 1.000 1 . . . . A 15 LEU C . 30271 1 139 . 1 1 15 15 LEU CA C 13 60.330 0.20 0.367 1 . . . . A 15 LEU CA . 30271 1 140 . 1 1 15 15 LEU CB C 13 41.730 0.20 1.000 1 . . . . A 15 LEU CB . 30271 1 141 . 1 1 15 15 LEU N N 15 123.694 0.20 0.991 1 . . . . A 15 LEU N . 30271 1 142 . 1 1 16 16 LYS H H 1 8.232 0.02 1.000 1 . . . . A 16 LYS H . 30271 1 143 . 1 1 16 16 LYS HA H 1 4.168 0.02 1.000 1 . . . . A 16 LYS HA . 30271 1 144 . 1 1 16 16 LYS HE2 H 1 2.723 0.02 1.000 2 . . . . A 16 LYS HE2 . 30271 1 145 . 1 1 16 16 LYS C C 13 177.969 0.20 1.000 1 . . . . A 16 LYS C . 30271 1 146 . 1 1 16 16 LYS CA C 13 56.219 0.20 1.000 1 . . . . A 16 LYS CA . 30271 1 147 . 1 1 16 16 LYS CB C 13 30.143 0.20 1.000 1 . . . . A 16 LYS CB . 30271 1 148 . 1 1 16 16 LYS N N 15 117.441 0.20 1.000 1 . . . . A 16 LYS N . 30271 1 149 . 1 1 17 17 ASN H H 1 8.063 0.02 1.000 1 . . . . A 17 ASN H . 30271 1 150 . 1 1 17 17 ASN HA H 1 4.492 0.02 1.000 1 . . . . A 17 ASN HA . 30271 1 151 . 1 1 17 17 ASN C C 13 179.026 0.20 0.990 1 . . . . A 17 ASN C . 30271 1 152 . 1 1 17 17 ASN CA C 13 59.470 0.20 0.659 1 . . . . A 17 ASN CA . 30271 1 153 . 1 1 17 17 ASN CB C 13 37.987 0.20 1.000 1 . . . . A 17 ASN CB . 30271 1 154 . 1 1 17 17 ASN N N 15 120.260 0.20 1.000 1 . . . . A 17 ASN N . 30271 1 155 . 1 1 18 18 GLU H H 1 7.927 0.02 0.990 1 . . . . A 18 GLU H . 30271 1 156 . 1 1 18 18 GLU HA H 1 4.231 0.02 1.000 1 . . . . A 18 GLU HA . 30271 1 157 . 1 1 18 18 GLU C C 13 178.708 0.20 0.990 1 . . . . A 18 GLU C . 30271 1 158 . 1 1 18 18 GLU CA C 13 59.380 0.20 1.000 1 . . . . A 18 GLU CA . 30271 1 159 . 1 1 18 18 GLU CB C 13 30.060 0.20 1.000 1 . . . . A 18 GLU CB . 30271 1 160 . 1 1 18 18 GLU N N 15 119.954 0.20 0.990 1 . . . . A 18 GLU N . 30271 1 161 . 1 1 19 19 ARG H H 1 7.796 0.02 0.990 1 . . . . A 19 ARG H . 30271 1 162 . 1 1 19 19 ARG HA H 1 4.059 0.20 0.135 1 . . . . A 19 ARG HA . 30271 1 163 . 1 1 19 19 ARG HB2 H 1 1.973 0.20 0.135 2 . . . . A 19 ARG HB2 . 30271 1 164 . 1 1 19 19 ARG HB3 H 1 2.021 0.20 0.135 2 . . . . A 19 ARG HB3 . 30271 1 165 . 1 1 19 19 ARG CA C 13 59.683 0.20 0.659 1 . . . . A 19 ARG CA . 30271 1 166 . 1 1 19 19 ARG CB C 13 29.572 0.20 0.522 1 . . . . A 19 ARG CB . 30271 1 167 . 1 1 19 19 ARG CG C 13 35.790 0.20 0.522 1 . . . . A 19 ARG CG . 30271 1 168 . 1 1 19 19 ARG N N 15 119.108 0.20 0.990 1 . . . . A 19 ARG N . 30271 1 169 . 1 1 20 20 HIS H H 1 8.059 0.20 1.000 1 . . . . A 20 HIS H . 30271 1 170 . 1 1 20 20 HIS HA H 1 4.660 0.02 0.680 1 . . . . A 20 HIS HA . 30271 1 171 . 1 1 20 20 HIS HB2 H 1 3.360 0.02 0.124 2 . . . . A 20 HIS HB2 . 30271 1 172 . 1 1 20 20 HIS HB3 H 1 3.360 0.02 0.668 2 . . . . A 20 HIS HB3 . 30271 1 173 . 1 1 20 20 HIS C C 13 177.922 0.20 0.990 1 . . . . A 20 HIS C . 30271 1 174 . 1 1 20 20 HIS CA C 13 59.300 0.20 1.000 1 . . . . A 20 HIS CA . 30271 1 175 . 1 1 20 20 HIS CB C 13 32.480 0.20 1.000 1 . . . . A 20 HIS CB . 30271 1 176 . 1 1 20 20 HIS N N 15 121.049 0.20 0.990 1 . . . . A 20 HIS N . 30271 1 177 . 1 1 21 21 VAL H H 1 8.586 0.02 0.990 1 . . . . A 21 VAL H . 30271 1 178 . 1 1 21 21 VAL HA H 1 4.117 0.02 1.000 1 . . . . A 21 VAL HA . 30271 1 179 . 1 1 21 21 VAL HB H 1 2.746 0.02 1.000 1 . . . . A 21 VAL HB . 30271 1 180 . 1 1 21 21 VAL C C 13 177.372 0.20 1.000 1 . . . . A 21 VAL C . 30271 1 181 . 1 1 21 21 VAL CA C 13 65.949 0.20 1.000 1 . . . . A 21 VAL CA . 30271 1 182 . 1 1 21 21 VAL CB C 13 38.714 0.20 1.000 1 . . . . A 21 VAL CB . 30271 1 183 . 1 1 21 21 VAL CG1 C 13 22.860 0.20 1.000 2 . . . . A 21 VAL CG1 . 30271 1 184 . 1 1 21 21 VAL CG2 C 13 22.860 0.20 1.000 2 . . . . A 21 VAL CG2 . 30271 1 185 . 1 1 21 21 VAL N N 15 121.154 0.20 0.990 1 . . . . A 21 VAL N . 30271 1 186 . 1 1 22 22 HIS H H 1 8.245 0.02 1.000 1 . . . . A 22 HIS H . 30271 1 187 . 1 1 22 22 HIS HA H 1 4.655 0.02 1.000 1 . . . . A 22 HIS HA . 30271 1 188 . 1 1 22 22 HIS HB2 H 1 3.365 0.02 0.888 2 . . . . A 22 HIS HB2 . 30271 1 189 . 1 1 22 22 HIS HB3 H 1 3.365 0.02 0.075 2 . . . . A 22 HIS HB3 . 30271 1 190 . 1 1 22 22 HIS C C 13 176.573 0.20 1.000 1 . . . . A 22 HIS C . 30271 1 191 . 1 1 22 22 HIS CA C 13 59.537 0.20 1.000 1 . . . . A 22 HIS CA . 30271 1 192 . 1 1 22 22 HIS N N 15 119.976 0.20 1.000 1 . . . . A 22 HIS N . 30271 1 193 . 1 1 23 23 ASP H H 1 7.754 0.02 1.000 1 . . . . A 23 ASP H . 30271 1 194 . 1 1 23 23 ASP HA H 1 4.523 0.02 1.000 1 . . . . A 23 ASP HA . 30271 1 195 . 1 1 23 23 ASP HB2 H 1 2.980 0.02 1.000 2 . . . . A 23 ASP HB2 . 30271 1 196 . 1 1 23 23 ASP HB3 H 1 2.786 0.02 0.074 2 . . . . A 23 ASP HB3 . 30271 1 197 . 1 1 23 23 ASP C C 13 179.217 0.20 1.000 1 . . . . A 23 ASP C . 30271 1 198 . 1 1 23 23 ASP CA C 13 57.332 0.20 0.654 1 . . . . A 23 ASP CA . 30271 1 199 . 1 1 23 23 ASP CB C 13 40.428 0.20 1.000 1 . . . . A 23 ASP CB . 30271 1 200 . 1 1 23 23 ASP N N 15 118.741 0.20 1.000 1 . . . . A 23 ASP N . 30271 1 201 . 1 1 24 24 GLU H H 1 8.230 0.02 1.000 1 . . . . A 24 GLU H . 30271 1 202 . 1 1 24 24 GLU HA H 1 4.463 0.02 1.000 1 . . . . A 24 GLU HA . 30271 1 203 . 1 1 24 24 GLU C C 13 177.911 0.20 1.000 1 . . . . A 24 GLU C . 30271 1 204 . 1 1 24 24 GLU CA C 13 60.150 0.20 1.000 1 . . . . A 24 GLU CA . 30271 1 205 . 1 1 24 24 GLU CB C 13 30.330 0.20 1.000 1 . . . . A 24 GLU CB . 30271 1 206 . 1 1 24 24 GLU CG C 13 36.900 0.20 1.000 1 . . . . A 24 GLU CG . 30271 1 207 . 1 1 24 24 GLU N N 15 122.440 0.20 1.000 1 . . . . A 24 GLU N . 30271 1 208 . 1 1 25 25 GLU H H 1 8.500 0.02 1.000 1 . . . . A 25 GLU H . 30271 1 209 . 1 1 25 25 GLU HA H 1 4.128 0.02 1.000 1 . . . . A 25 GLU HA . 30271 1 210 . 1 1 25 25 GLU HB2 H 1 2.137 0.02 1.000 2 . . . . A 25 GLU HB2 . 30271 1 211 . 1 1 25 25 GLU HB3 H 1 2.137 0.02 1.000 2 . . . . A 25 GLU HB3 . 30271 1 212 . 1 1 25 25 GLU HG2 H 1 2.469 0.02 1.000 2 . . . . A 25 GLU HG2 . 30271 1 213 . 1 1 25 25 GLU HG3 H 1 2.469 0.02 1.000 2 . . . . A 25 GLU HG3 . 30271 1 214 . 1 1 25 25 GLU C C 13 180.335 0.20 1.000 1 . . . . A 25 GLU C . 30271 1 215 . 1 1 25 25 GLU CA C 13 59.663 0.20 1.000 1 . . . . A 25 GLU CA . 30271 1 216 . 1 1 25 25 GLU CB C 13 29.140 0.20 1.000 1 . . . . A 25 GLU CB . 30271 1 217 . 1 1 25 25 GLU CG C 13 36.850 0.20 1.000 1 . . . . A 25 GLU CG . 30271 1 218 . 1 1 25 25 GLU N N 15 118.028 0.20 1.000 1 . . . . A 25 GLU N . 30271 1 219 . 1 1 26 26 VAL H H 1 8.179 0.02 1.000 1 . . . . A 26 VAL H . 30271 1 220 . 1 1 26 26 VAL HA H 1 3.775 0.02 1.000 1 . . . . A 26 VAL HA . 30271 1 221 . 1 1 26 26 VAL HB H 1 2.144 0.02 1.000 1 . . . . A 26 VAL HB . 30271 1 222 . 1 1 26 26 VAL HG11 H 1 0.933 0.02 1.000 2 . . . . A 26 VAL HG11 . 30271 1 223 . 1 1 26 26 VAL HG12 H 1 0.933 0.02 1.000 2 . . . . A 26 VAL HG12 . 30271 1 224 . 1 1 26 26 VAL HG13 H 1 0.933 0.02 1.000 2 . . . . A 26 VAL HG13 . 30271 1 225 . 1 1 26 26 VAL HG21 H 1 0.933 0.02 1.000 2 . . . . A 26 VAL HG21 . 30271 1 226 . 1 1 26 26 VAL HG22 H 1 0.933 0.02 1.000 2 . . . . A 26 VAL HG22 . 30271 1 227 . 1 1 26 26 VAL HG23 H 1 0.933 0.02 1.000 2 . . . . A 26 VAL HG23 . 30271 1 228 . 1 1 26 26 VAL C C 13 178.904 0.20 1.000 1 . . . . A 26 VAL C . 30271 1 229 . 1 1 26 26 VAL CA C 13 66.322 0.20 1.000 1 . . . . A 26 VAL CA . 30271 1 230 . 1 1 26 26 VAL CB C 13 32.160 0.20 1.000 1 . . . . A 26 VAL CB . 30271 1 231 . 1 1 26 26 VAL CG1 C 13 22.450 0.20 0.473 2 . . . . A 26 VAL CG1 . 30271 1 232 . 1 1 26 26 VAL CG2 C 13 22.450 0.20 0.058 2 . . . . A 26 VAL CG2 . 30271 1 233 . 1 1 26 26 VAL N N 15 120.498 0.20 1.000 1 . . . . A 26 VAL N . 30271 1 234 . 1 1 27 27 GLU H H 1 7.853 0.02 1.000 1 . . . . A 27 GLU H . 30271 1 235 . 1 1 27 27 GLU HA H 1 4.552 0.02 1.000 1 . . . . A 27 GLU HA . 30271 1 236 . 1 1 27 27 GLU C C 13 178.679 0.20 1.000 1 . . . . A 27 GLU C . 30271 1 237 . 1 1 27 27 GLU CA C 13 58.758 0.20 1.000 1 . . . . A 27 GLU CA . 30271 1 238 . 1 1 27 27 GLU CB C 13 29.140 0.20 1.000 1 . . . . A 27 GLU CB . 30271 1 239 . 1 1 27 27 GLU CG C 13 35.610 0.20 1.000 1 . . . . A 27 GLU CG . 30271 1 240 . 1 1 27 27 GLU N N 15 122.155 0.20 1.000 1 . . . . A 27 GLU N . 30271 1 241 . 1 1 28 28 LEU H H 1 8.503 0.02 1.000 1 . . . . A 28 LEU H . 30271 1 242 . 1 1 28 28 LEU HA H 1 4.140 0.02 1.000 1 . . . . A 28 LEU HA . 30271 1 243 . 1 1 28 28 LEU HG H 1 1.422 0.02 0.846 1 . . . . A 28 LEU HG . 30271 1 244 . 1 1 28 28 LEU HD11 H 1 0.811 0.02 0.846 2 . . . . A 28 LEU HD11 . 30271 1 245 . 1 1 28 28 LEU HD12 H 1 0.811 0.02 0.846 2 . . . . A 28 LEU HD12 . 30271 1 246 . 1 1 28 28 LEU HD13 H 1 0.811 0.02 0.846 2 . . . . A 28 LEU HD13 . 30271 1 247 . 1 1 28 28 LEU HD21 H 1 0.811 0.02 0.153 2 . . . . A 28 LEU HD21 . 30271 1 248 . 1 1 28 28 LEU HD22 H 1 0.811 0.02 0.153 2 . . . . A 28 LEU HD22 . 30271 1 249 . 1 1 28 28 LEU HD23 H 1 0.811 0.02 0.153 2 . . . . A 28 LEU HD23 . 30271 1 250 . 1 1 28 28 LEU C C 13 177.980 0.20 1.000 1 . . . . A 28 LEU C . 30271 1 251 . 1 1 28 28 LEU CA C 13 58.583 0.20 1.000 1 . . . . A 28 LEU CA . 30271 1 252 . 1 1 28 28 LEU CB C 13 42.320 0.20 1.000 1 . . . . A 28 LEU CB . 30271 1 253 . 1 1 28 28 LEU N N 15 120.080 0.20 1.000 1 . . . . A 28 LEU N . 30271 1 254 . 1 1 29 29 GLU H H 1 7.872 0.02 1.000 1 . . . . A 29 GLU H . 30271 1 255 . 1 1 29 29 GLU HA H 1 4.158 0.02 1.000 1 . . . . A 29 GLU HA . 30271 1 256 . 1 1 29 29 GLU HG2 H 1 2.170 0.02 1.000 2 . . . . A 29 GLU HG2 . 30271 1 257 . 1 1 29 29 GLU C C 13 179.671 0.20 0.990 1 . . . . A 29 GLU C . 30271 1 258 . 1 1 29 29 GLU CA C 13 59.683 0.20 0.678 1 . . . . A 29 GLU CA . 30271 1 259 . 1 1 29 29 GLU CB C 13 29.260 0.20 1.000 1 . . . . A 29 GLU CB . 30271 1 260 . 1 1 29 29 GLU CG C 13 35.780 0.20 1.000 1 . . . . A 29 GLU CG . 30271 1 261 . 1 1 29 29 GLU N N 15 119.767 0.20 1.000 1 . . . . A 29 GLU N . 30271 1 262 . 1 1 30 30 ARG H H 1 8.059 0.02 0.990 1 . . . . A 30 ARG H . 30271 1 263 . 1 1 30 30 ARG HA H 1 4.184 0.02 1.000 1 . . . . A 30 ARG HA . 30271 1 264 . 1 1 30 30 ARG C C 13 180.465 0.20 0.990 1 . . . . A 30 ARG C . 30271 1 265 . 1 1 30 30 ARG CA C 13 58.263 0.20 1.000 1 . . . . A 30 ARG CA . 30271 1 266 . 1 1 30 30 ARG N N 15 121.049 0.20 0.990 1 . . . . A 30 ARG N . 30271 1 267 . 1 1 31 31 LEU H H 1 8.427 0.02 0.990 1 . . . . A 31 LEU H . 30271 1 268 . 1 1 31 31 LEU HA H 1 4.236 0.02 1.000 1 . . . . A 31 LEU HA . 30271 1 269 . 1 1 31 31 LEU C C 13 178.477 0.20 0.990 1 . . . . A 31 LEU C . 30271 1 270 . 1 1 31 31 LEU CA C 13 60.007 0.20 1.000 1 . . . . A 31 LEU CA . 30271 1 271 . 1 1 31 31 LEU CB C 13 38.190 0.20 1.000 1 . . . . A 31 LEU CB . 30271 1 272 . 1 1 31 31 LEU N N 15 123.299 0.20 0.990 1 . . . . A 31 LEU N . 30271 1 273 . 1 1 32 32 LYS H H 1 8.135 0.02 0.990 1 . . . . A 32 LYS H . 30271 1 274 . 1 1 32 32 LYS HA H 1 4.376 0.02 1.000 1 . . . . A 32 LYS HA . 30271 1 275 . 1 1 32 32 LYS HB2 H 1 2.869 0.02 1.000 2 . . . . A 32 LYS HB2 . 30271 1 276 . 1 1 32 32 LYS HB3 H 1 2.869 0.02 1.000 2 . . . . A 32 LYS HB3 . 30271 1 277 . 1 1 32 32 LYS C C 13 177.999 0.20 1.000 1 . . . . A 32 LYS C . 30271 1 278 . 1 1 32 32 LYS CA C 13 56.614 0.20 1.000 1 . . . . A 32 LYS CA . 30271 1 279 . 1 1 32 32 LYS CB C 13 29.910 0.20 1.000 1 . . . . A 32 LYS CB . 30271 1 280 . 1 1 32 32 LYS N N 15 123.299 0.20 0.990 1 . . . . A 32 LYS N . 30271 1 281 . 1 1 33 33 ASN H H 1 8.126 0.02 1.000 1 . . . . A 33 ASN H . 30271 1 282 . 1 1 33 33 ASN HA H 1 4.029 0.02 1.000 1 . . . . A 33 ASN HA . 30271 1 283 . 1 1 33 33 ASN HB2 H 1 2.592 0.02 0.763 2 . . . . A 33 ASN HB2 . 30271 1 284 . 1 1 33 33 ASN HB3 H 1 2.592 0.02 0.651 2 . . . . A 33 ASN HB3 . 30271 1 285 . 1 1 33 33 ASN C C 13 179.455 0.20 1.000 1 . . . . A 33 ASN C . 30271 1 286 . 1 1 33 33 ASN CA C 13 59.524 0.20 1.000 1 . . . . A 33 ASN CA . 30271 1 287 . 1 1 33 33 ASN CB C 13 38.180 0.20 0.740 1 . . . . A 33 ASN CB . 30271 1 288 . 1 1 33 33 ASN N N 15 118.942 0.20 1.000 1 . . . . A 33 ASN N . 30271 1 289 . 1 1 34 34 GLU H H 1 7.737 0.02 1.000 1 . . . . A 34 GLU H . 30271 1 290 . 1 1 34 34 GLU HA H 1 4.234 0.02 0.788 1 . . . . A 34 GLU HA . 30271 1 291 . 1 1 34 34 GLU C C 13 179.288 0.20 1.000 1 . . . . A 34 GLU C . 30271 1 292 . 1 1 34 34 GLU CA C 13 60.081 0.20 1.000 1 . . . . A 34 GLU CA . 30271 1 293 . 1 1 34 34 GLU CB C 13 29.750 0.20 1.000 1 . . . . A 34 GLU CB . 30271 1 294 . 1 1 34 34 GLU N N 15 120.076 0.20 1.000 1 . . . . A 34 GLU N . 30271 1 295 . 1 1 35 35 ARG H H 1 7.899 0.02 0.928 1 . . . . A 35 ARG H . 30271 1 296 . 1 1 35 35 ARG HA H 1 4.071 0.02 1.000 1 . . . . A 35 ARG HA . 30271 1 297 . 1 1 35 35 ARG C C 13 178.714 0.20 1.000 1 . . . . A 35 ARG C . 30271 1 298 . 1 1 35 35 ARG CA C 13 59.339 0.20 1.000 1 . . . . A 35 ARG CA . 30271 1 299 . 1 1 35 35 ARG CB C 13 30.020 0.20 1.000 1 . . . . A 35 ARG CB . 30271 1 300 . 1 1 35 35 ARG N N 15 118.600 0.20 0.928 1 . . . . A 35 ARG N . 30271 1 301 . 1 1 36 36 HIS H H 1 7.845 0.02 1.000 1 . . . . A 36 HIS H . 30271 1 302 . 1 1 36 36 HIS HA H 1 4.455 0.02 1.000 1 . . . . A 36 HIS HA . 30271 1 303 . 1 1 36 36 HIS HB2 H 1 2.935 0.02 1.000 2 . . . . A 36 HIS HB2 . 30271 1 304 . 1 1 36 36 HIS HB3 H 1 2.935 0.02 1.000 2 . . . . A 36 HIS HB3 . 30271 1 305 . 1 1 36 36 HIS C C 13 175.635 0.20 1.000 1 . . . . A 36 HIS C . 30271 1 306 . 1 1 36 36 HIS CA C 13 57.583 0.20 1.000 1 . . . . A 36 HIS CA . 30271 1 307 . 1 1 36 36 HIS CB C 13 30.400 0.20 1.000 1 . . . . A 36 HIS CB . 30271 1 308 . 1 1 36 36 HIS N N 15 116.033 0.20 1.000 1 . . . . A 36 HIS N . 30271 1 309 . 1 1 37 37 ASP H H 1 8.035 0.02 1.000 1 . . . . A 37 ASP H . 30271 1 310 . 1 1 37 37 ASP HA H 1 4.535 0.02 1.000 1 . . . . A 37 ASP HA . 30271 1 311 . 1 1 37 37 ASP HB2 H 1 2.661 0.02 1.000 2 . . . . A 37 ASP HB2 . 30271 1 312 . 1 1 37 37 ASP HB3 H 1 2.661 0.02 1.000 2 . . . . A 37 ASP HB3 . 30271 1 313 . 1 1 37 37 ASP C C 13 176.285 0.20 1.000 1 . . . . A 37 ASP C . 30271 1 314 . 1 1 37 37 ASP CA C 13 55.669 0.20 0.353 1 . . . . A 37 ASP CA . 30271 1 315 . 1 1 37 37 ASP CB C 13 41.010 0.20 1.000 1 . . . . A 37 ASP CB . 30271 1 316 . 1 1 37 37 ASP N N 15 120.280 0.20 1.000 1 . . . . A 37 ASP N . 30271 1 317 . 1 1 38 38 HIS H H 1 8.002 0.02 1.000 1 . . . . A 38 HIS H . 30271 1 318 . 1 1 38 38 HIS HA H 1 4.633 0.02 0.765 1 . . . . A 38 HIS HA . 30271 1 319 . 1 1 38 38 HIS HB2 H 1 3.126 0.02 1.000 2 . . . . A 38 HIS HB2 . 30271 1 320 . 1 1 38 38 HIS HB3 H 1 3.126 0.02 1.000 2 . . . . A 38 HIS HB3 . 30271 1 321 . 1 1 38 38 HIS C C 13 174.320 0.20 1.000 1 . . . . A 38 HIS C . 30271 1 322 . 1 1 38 38 HIS CA C 13 55.554 0.20 1.000 1 . . . . A 38 HIS CA . 30271 1 323 . 1 1 38 38 HIS CB C 13 29.788 0.20 1.000 1 . . . . A 38 HIS CB . 30271 1 324 . 1 1 38 38 HIS N N 15 117.129 0.20 1.000 1 . . . . A 38 HIS N . 30271 1 325 . 1 1 39 39 ASP H H 1 8.193 0.02 1.000 1 . . . . A 39 ASP H . 30271 1 326 . 1 1 39 39 ASP HA H 1 4.588 0.02 1.000 1 . . . . A 39 ASP HA . 30271 1 327 . 1 1 39 39 ASP HB2 H 1 2.625 0.02 0.892 2 . . . . A 39 ASP HB2 . 30271 1 328 . 1 1 39 39 ASP HB3 H 1 2.625 0.02 0.108 2 . . . . A 39 ASP HB3 . 30271 1 329 . 1 1 39 39 ASP C C 13 174.881 0.20 1.000 1 . . . . A 39 ASP C . 30271 1 330 . 1 1 39 39 ASP CA C 13 54.593 0.20 1.000 1 . . . . A 39 ASP CA . 30271 1 331 . 1 1 39 39 ASP CB C 13 41.047 0.20 1.000 1 . . . . A 39 ASP CB . 30271 1 332 . 1 1 39 39 ASP N N 15 121.780 0.20 1.000 1 . . . . A 39 ASP N . 30271 1 333 . 1 1 40 40 TYR H H 1 7.621 0.02 1.000 1 . . . . A 40 TYR H . 30271 1 334 . 1 1 40 40 TYR HA H 1 4.443 0.20 1.000 1 . . . . A 40 TYR HA . 30271 1 335 . 1 1 40 40 TYR HB2 H 1 3.033 0.02 1.000 2 . . . . A 40 TYR HB2 . 30271 1 336 . 1 1 40 40 TYR HB3 H 1 3.033 0.02 1.000 2 . . . . A 40 TYR HB3 . 30271 1 337 . 1 1 40 40 TYR C C 13 180.272 0.20 1.000 1 . . . . A 40 TYR C . 30271 1 338 . 1 1 40 40 TYR CA C 13 59.098 0.20 1.000 1 . . . . A 40 TYR CA . 30271 1 339 . 1 1 40 40 TYR CB C 13 39.293 0.02 1.000 1 . . . . A 40 TYR CB . 30271 1 340 . 1 1 40 40 TYR N N 15 124.679 0.20 1.000 1 . . . . A 40 TYR N . 30271 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30271 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # PEAKLIST_VERSION 1.1 # PEAKLIST_DIMENSION 2 # 2017-01-07T18:55:00 yyuan1 # DU=C:/Bruker/TopSpin3.5pl5/examdata, USER=yyuan1@ESC302642, NAME=VEK38dl-K2nl-2.5, EXPNO=2, PROCNO=1 # Manually picked peaks 0 624.0 232.0 8.0927 121.0626 247392.12 1 766.0 362.0 6.9154 112.9372 250124.59 2 566.0 216.0 8.5736 122.0626 315619.38 3 570.0 270.0 8.5404 118.6875 357533.28 4 575.0 249.0 8.4990 120.0000 359798.00 5 574.0 232.0 8.5073 121.0626 382927.34 6 609.0 212.0 8.2171 122.3126 395455.50 7 616.0 279.0 8.1591 118.1249 405120.66 8 629.0 234.0 8.0513 120.9375 409164.53 9 567.0 191.0 8.5653 123.6251 414641.44 10 585.0 198.0 8.4161 123.1876 439360.03 11 558.0 234.0 8.6399 120.9375 468226.00 12 648.0 273.0 7.8938 118.5000 487611.25 13 615.0 242.0 8.1674 120.4375 493858.59 14 620.0 292.0 8.1259 117.3124 495061.22 15 576.0 282.0 8.4907 117.9374 551654.41 16 666.0 271.0 7.7445 118.6250 556427.38 17 607.0 251.0 8.2337 119.8750 568197.97 18 668.0 249.0 7.7279 120.0000 580527.47 19 651.0 254.0 7.8689 119.6875 590877.00 20 645.0 251.0 7.9186 119.8750 596761.09 21 621.0 268.0 8.1176 118.8125 616511.16 22 661.0 265.0 7.7860 119.0000 620682.03 23 654.0 216.0 7.8440 122.0626 641568.81 24 643.0 231.0 7.9352 121.1251 648138.59 25 608.0 291.0 8.2254 117.3749 649132.44 26 655.0 314.0 7.8357 115.9374 681979.78 27 651.0 199.0 7.8689 123.1251 684340.00 28 592.0 238.0 8.3580 120.6875 689340.72 29 598.0 212.0 8.3083 122.3126 831260.47 30 596.0 202.0 8.3249 122.9376 924486.91 31 698.0 363.0 7.4792 112.8747 983042.59 32 662.0 241.0 7.7777 120.5000 1030581.66 33 670.0 350.0 7.7114 113.6873 1041399.53 34 586.0 157.0 8.4078 125.7502 1253446.94 35 758.0 350.0 6.9817 113.6873 1271548.84 36 589.0 187.0 8.3829 123.8752 1511885.62 37 632.0 246.0 8.0264 120.1875 1631089.53 38 636.0 296.0 7.9932 117.0624 2278472.44 39 683.0 366.0 7.6036 112.6872 2488775.34 40 613.0 222.0 8.1839 121.6876 2867237.75 41 745.0 365.0 7.0895 112.7497 3363344.75 42 682.0 176.0 7.6119 124.5627 7282036.81 43 627.9 246.6 8.0605 120.1473 669031.06 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 17 ppm . . . 4.76 . . 30271 1 2 . . N 15 N . 'not observed' 32 ppm . . . 119.5 . . 30271 1 stop_ save_