data_27343 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27343 _Entry.Title ; Backbone 1H, 13C, 15N Chemical Shift Assignments of GB1 Seq2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-19 _Entry.Accession_date 2017-12-19 _Entry.Last_release_date 2017-12-21 _Entry.Original_release_date 2017-12-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Pengfei Tian . . . . 27343 2 John Louis . M. . . 27343 3 James Baber . L. . . 27343 4 Robert Best . B. . . 27343 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of Chemical Physics' . 27343 2 . 'National Institute of Diabetes and Digestive and Kidney Diseases' . 27343 3 . 'National Institutes of Health' . 27343 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 1 27343 assigned_chemical_shifts 1 27343 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 160 27343 '15N chemical shifts' 54 27343 '1H chemical shifts' 179 27343 'residual dipolar couplings' 51 27343 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 . . 2018-05-24 2017-12-19 update BMRB 'update entry citation' 27343 1 . . 2018-03-08 2017-12-19 original author 'original release' 27343 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27344 'GA Seq5 monomer' 27343 BMRB 27345 'SH3 Seq3 monomer' 27343 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27343 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29512300 _Citation.Full_citation . _Citation.Title ; Co-evolutionary fitness landscapes for sequence design ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 57 _Citation.Journal_issue 20 _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 5674 _Citation.Page_last 5678 _Citation.Year 2018 _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 Pengfei Tian . . . . 27343 1 2 John Louis . M. . . 27343 1 3 James Baber . L. . . 27343 1 4 A. Aniana . . . . 27343 1 5 Robert Best . B. . . 27343 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27343 _Assembly.ID 1 _Assembly.Name 'GB1 Seq2 monomer' _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 . _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 'GB1 Seq2 monomer' 1 $GB1_Seq2 A . yes native no no . . . 27343 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GB1_Seq2 _Entity.Sf_category entity _Entity.Sf_framecode GB1_Seq2 _Entity.Entry_ID 27343 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GB1_Seq2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSHHHHHHSSGMTYKLVIK GKTLKGSTTVEASDAETAEK YFKNYANDNGVYGVWTYDSA TGTWTVTE ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _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 -11 GLY . 27343 1 2 -10 SER . 27343 1 3 -9 SER . 27343 1 4 -8 HIS . 27343 1 5 -7 HIS . 27343 1 6 -6 HIS . 27343 1 7 -5 HIS . 27343 1 8 -4 HIS . 27343 1 9 -3 HIS . 27343 1 10 -2 SER . 27343 1 11 -1 SER . 27343 1 12 0 GLY . 27343 1 13 1 MET . 27343 1 14 2 THR . 27343 1 15 3 TYR . 27343 1 16 4 LYS . 27343 1 17 5 LEU . 27343 1 18 6 VAL . 27343 1 19 7 ILE . 27343 1 20 8 LYS . 27343 1 21 9 GLY . 27343 1 22 10 LYS . 27343 1 23 11 THR . 27343 1 24 12 LEU . 27343 1 25 13 LYS . 27343 1 26 14 GLY . 27343 1 27 15 SER . 27343 1 28 16 THR . 27343 1 29 17 THR . 27343 1 30 18 VAL . 27343 1 31 19 GLU . 27343 1 32 20 ALA . 27343 1 33 21 SER . 27343 1 34 22 ASP . 27343 1 35 23 ALA . 27343 1 36 24 GLU . 27343 1 37 25 THR . 27343 1 38 26 ALA . 27343 1 39 27 GLU . 27343 1 40 28 LYS . 27343 1 41 29 TYR . 27343 1 42 30 PHE . 27343 1 43 31 LYS . 27343 1 44 32 ASN . 27343 1 45 33 TYR . 27343 1 46 34 ALA . 27343 1 47 35 ASN . 27343 1 48 36 ASP . 27343 1 49 37 ASN . 27343 1 50 38 GLY . 27343 1 51 39 VAL . 27343 1 52 40 TYR . 27343 1 53 41 GLY . 27343 1 54 42 VAL . 27343 1 55 43 TRP . 27343 1 56 44 THR . 27343 1 57 45 TYR . 27343 1 58 46 ASP . 27343 1 59 47 SER . 27343 1 60 48 ALA . 27343 1 61 49 THR . 27343 1 62 50 GLY . 27343 1 63 51 THR . 27343 1 64 52 TRP . 27343 1 65 53 THR . 27343 1 66 54 VAL . 27343 1 67 55 THR . 27343 1 68 56 GLU . 27343 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 27343 1 . SER 2 2 27343 1 . SER 3 3 27343 1 . HIS 4 4 27343 1 . HIS 5 5 27343 1 . HIS 6 6 27343 1 . HIS 7 7 27343 1 . HIS 8 8 27343 1 . HIS 9 9 27343 1 . SER 10 10 27343 1 . SER 11 11 27343 1 . GLY 12 12 27343 1 . MET 13 13 27343 1 . THR 14 14 27343 1 . TYR 15 15 27343 1 . LYS 16 16 27343 1 . LEU 17 17 27343 1 . VAL 18 18 27343 1 . ILE 19 19 27343 1 . LYS 20 20 27343 1 . GLY 21 21 27343 1 . LYS 22 22 27343 1 . THR 23 23 27343 1 . LEU 24 24 27343 1 . LYS 25 25 27343 1 . GLY 26 26 27343 1 . SER 27 27 27343 1 . THR 28 28 27343 1 . THR 29 29 27343 1 . VAL 30 30 27343 1 . GLU 31 31 27343 1 . ALA 32 32 27343 1 . SER 33 33 27343 1 . ASP 34 34 27343 1 . ALA 35 35 27343 1 . GLU 36 36 27343 1 . THR 37 37 27343 1 . ALA 38 38 27343 1 . GLU 39 39 27343 1 . LYS 40 40 27343 1 . TYR 41 41 27343 1 . PHE 42 42 27343 1 . LYS 43 43 27343 1 . ASN 44 44 27343 1 . TYR 45 45 27343 1 . ALA 46 46 27343 1 . ASN 47 47 27343 1 . ASP 48 48 27343 1 . ASN 49 49 27343 1 . GLY 50 50 27343 1 . VAL 51 51 27343 1 . TYR 52 52 27343 1 . GLY 53 53 27343 1 . VAL 54 54 27343 1 . TRP 55 55 27343 1 . THR 56 56 27343 1 . TYR 57 57 27343 1 . ASP 58 58 27343 1 . SER 59 59 27343 1 . ALA 60 60 27343 1 . THR 61 61 27343 1 . GLY 62 62 27343 1 . THR 63 63 27343 1 . TRP 64 64 27343 1 . THR 65 65 27343 1 . VAL 66 66 27343 1 . THR 67 67 27343 1 . GLU 68 68 27343 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 27343 _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 $GB1_Seq2 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 27343 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 27343 _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 $GB1_Seq2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . na . . . 27343 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27343 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'GB1 Seq2' '[U-99% 13C; U-99% 15N]' . . 1 $GB1_Seq2 . . 0.52 . . mM . . . . 27343 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27343 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27343 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'GB1 Seq2' '[U-99% 13C; U-99% 15N]' . . 1 $GB1_Seq2 . . 0.38 . . mM . . . . 27343 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27343 2 3 'Pf1 phage' 'natural abundance' . . . . . . 13 . . mg/mL . . . . 27343 2 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 27343 _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' 50 . mM 27343 1 pH 7 . pH 27343 1 pressure 1 . atm 27343 1 temperature 310 . K 27343 1 stop_ save_ ############################ # Computer software used # ############################ save_ccpnmr _Software.Sf_category software _Software.Sf_framecode ccpnmr _Software.Entry_ID 27343 _Software.ID 1 _Software.Type . _Software.Name ccpnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27343 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27343 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27343 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27343 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27343 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 27343 _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 27343 _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 . . . 27343 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 27343 _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 . . . . . . . . . . . . . . . . 27343 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27343 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27343 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27343 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27343 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27343 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27343 1 8 '2D 1H-15N HSQC IPAP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27343 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 27343 _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 0.00 na indirect 0.251449530 . . . . . 27343 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27343 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27343 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 27343 _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 1 '2D 1H-15N HSQC' . . . 27343 1 2 '3D CBCA(CO)NH' . . . 27343 1 3 '3D HNCACB' . . . 27343 1 5 '3D HNCO' . . . 27343 1 6 '3D HBHA(CO)NH' . . . 27343 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $ccpnmr . . 27343 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 12 12 GLY HA2 H 1 3.972 0.000 . 1 . . . . . 0 GLY HA2 . 27343 1 2 . 1 1 12 12 GLY C C 13 172.845 0.000 . 1 . . . . . 0 GLY C . 27343 1 3 . 1 1 12 12 GLY CA C 13 45.896 0.000 . 1 . . . . . 0 GLY CA . 27343 1 4 . 1 1 13 13 MET H H 1 8.194 0.001 . 1 . . . . . 1 MET H . 27343 1 5 . 1 1 13 13 MET HA H 1 4.566 0.000 . 1 . . . . . 1 MET HA . 27343 1 6 . 1 1 13 13 MET HB2 H 1 1.869 0.000 . 1 . . . . . 1 MET HB2 . 27343 1 7 . 1 1 13 13 MET C C 13 173.975 0.000 . 1 . . . . . 1 MET C . 27343 1 8 . 1 1 13 13 MET CA C 13 54.984 0.042 . 1 . . . . . 1 MET CA . 27343 1 9 . 1 1 13 13 MET CB C 13 34.637 0.006 . 1 . . . . . 1 MET CB . 27343 1 10 . 1 1 13 13 MET N N 15 121.187 0.007 . 1 . . . . . 1 MET N . 27343 1 11 . 1 1 14 14 THR H H 1 8.034 0.000 . 1 . . . . . 2 THR H . 27343 1 12 . 1 1 14 14 THR HA H 1 4.808 0.001 . 1 . . . . . 2 THR HA . 27343 1 13 . 1 1 14 14 THR HB H 1 3.932 0.000 . 1 . . . . . 2 THR HB . 27343 1 14 . 1 1 14 14 THR C C 13 174.068 0.000 . 1 . . . . . 2 THR C . 27343 1 15 . 1 1 14 14 THR CA C 13 63.125 0.019 . 1 . . . . . 2 THR CA . 27343 1 16 . 1 1 14 14 THR CB C 13 69.382 0.002 . 1 . . . . . 2 THR CB . 27343 1 17 . 1 1 14 14 THR N N 15 116.782 0.003 . 1 . . . . . 2 THR N . 27343 1 18 . 1 1 15 15 TYR H H 1 9.410 0.001 . 1 . . . . . 3 TYR H . 27343 1 19 . 1 1 15 15 TYR HA H 1 5.209 0.003 . 1 . . . . . 3 TYR HA . 27343 1 20 . 1 1 15 15 TYR HB2 H 1 2.919 0.000 . 1 . . . . . 3 TYR HB2 . 27343 1 21 . 1 1 15 15 TYR C C 13 174.974 0.000 . 1 . . . . . 3 TYR C . 27343 1 22 . 1 1 15 15 TYR CA C 13 57.962 0.019 . 1 . . . . . 3 TYR CA . 27343 1 23 . 1 1 15 15 TYR CB C 13 42.247 0.001 . 1 . . . . . 3 TYR CB . 27343 1 24 . 1 1 15 15 TYR N N 15 127.710 0.006 . 1 . . . . . 3 TYR N . 27343 1 25 . 1 1 16 16 LYS H H 1 9.030 0.001 . 1 . . . . . 4 LYS H . 27343 1 26 . 1 1 16 16 LYS HA H 1 5.298 0.001 . 1 . . . . . 4 LYS HA . 27343 1 27 . 1 1 16 16 LYS HB2 H 1 1.848 0.000 . 2 . . . . . 4 LYS HB2 . 27343 1 28 . 1 1 16 16 LYS HB3 H 1 2.006 0.000 . 2 . . . . . 4 LYS HB3 . 27343 1 29 . 1 1 16 16 LYS C C 13 172.480 0.000 . 1 . . . . . 4 LYS C . 27343 1 30 . 1 1 16 16 LYS CA C 13 55.820 0.014 . 1 . . . . . 4 LYS CA . 27343 1 31 . 1 1 16 16 LYS CB C 13 36.651 0.006 . 1 . . . . . 4 LYS CB . 27343 1 32 . 1 1 16 16 LYS N N 15 121.907 0.007 . 1 . . . . . 4 LYS N . 27343 1 33 . 1 1 17 17 LEU H H 1 8.548 0.001 . 1 . . . . . 5 LEU H . 27343 1 34 . 1 1 17 17 LEU HA H 1 5.089 0.000 . 1 . . . . . 5 LEU HA . 27343 1 35 . 1 1 17 17 LEU HB2 H 1 0.909 0.000 . 1 . . . . . 5 LEU HB2 . 27343 1 36 . 1 1 17 17 LEU C C 13 175.171 0.000 . 1 . . . . . 5 LEU C . 27343 1 37 . 1 1 17 17 LEU CA C 13 52.720 0.031 . 1 . . . . . 5 LEU CA . 27343 1 38 . 1 1 17 17 LEU CB C 13 43.290 0.018 . 1 . . . . . 5 LEU CB . 27343 1 39 . 1 1 17 17 LEU N N 15 125.995 0.003 . 1 . . . . . 5 LEU N . 27343 1 40 . 1 1 18 18 VAL H H 1 9.287 0.001 . 1 . . . . . 6 VAL H . 27343 1 41 . 1 1 18 18 VAL HA H 1 4.151 0.001 . 1 . . . . . 6 VAL HA . 27343 1 42 . 1 1 18 18 VAL HB H 1 2.104 0.000 . 1 . . . . . 6 VAL HB . 27343 1 43 . 1 1 18 18 VAL C C 13 174.156 0.000 . 1 . . . . . 6 VAL C . 27343 1 44 . 1 1 18 18 VAL CA C 13 62.170 0.036 . 1 . . . . . 6 VAL CA . 27343 1 45 . 1 1 18 18 VAL CB C 13 32.878 0.001 . 1 . . . . . 6 VAL CB . 27343 1 46 . 1 1 18 18 VAL N N 15 127.917 0.003 . 1 . . . . . 6 VAL N . 27343 1 47 . 1 1 19 19 ILE H H 1 8.722 0.001 . 1 . . . . . 7 ILE H . 27343 1 48 . 1 1 19 19 ILE HA H 1 4.152 0.001 . 1 . . . . . 7 ILE HA . 27343 1 49 . 1 1 19 19 ILE HB H 1 1.563 0.000 . 1 . . . . . 7 ILE HB . 27343 1 50 . 1 1 19 19 ILE C C 13 175.781 0.000 . 1 . . . . . 7 ILE C . 27343 1 51 . 1 1 19 19 ILE CA C 13 60.836 0.029 . 1 . . . . . 7 ILE CA . 27343 1 52 . 1 1 19 19 ILE CB C 13 39.389 0.016 . 1 . . . . . 7 ILE CB . 27343 1 53 . 1 1 19 19 ILE N N 15 126.081 0.004 . 1 . . . . . 7 ILE N . 27343 1 54 . 1 1 20 20 LYS H H 1 8.943 0.001 . 1 . . . . . 8 LYS H . 27343 1 55 . 1 1 20 20 LYS HA H 1 4.714 0.002 . 1 . . . . . 8 LYS HA . 27343 1 56 . 1 1 20 20 LYS HB2 H 1 1.840 0.000 . 1 . . . . . 8 LYS HB2 . 27343 1 57 . 1 1 20 20 LYS C C 13 176.152 0.000 . 1 . . . . . 8 LYS C . 27343 1 58 . 1 1 20 20 LYS CA C 13 54.635 0.036 . 1 . . . . . 8 LYS CA . 27343 1 59 . 1 1 20 20 LYS CB C 13 31.697 0.005 . 1 . . . . . 8 LYS CB . 27343 1 60 . 1 1 20 20 LYS N N 15 131.393 0.003 . 1 . . . . . 8 LYS N . 27343 1 61 . 1 1 21 21 GLY H H 1 7.761 0.001 . 1 . . . . . 9 GLY H . 27343 1 62 . 1 1 21 21 GLY HA2 H 1 4.070 0.001 . 2 . . . . . 9 GLY HA2 . 27343 1 63 . 1 1 21 21 GLY HA3 H 1 4.476 0.003 . 2 . . . . . 9 GLY HA3 . 27343 1 64 . 1 1 21 21 GLY C C 13 173.958 0.000 . 1 . . . . . 9 GLY C . 27343 1 65 . 1 1 21 21 GLY CA C 13 44.768 0.001 . 1 . . . . . 9 GLY CA . 27343 1 66 . 1 1 21 21 GLY N N 15 110.899 0.006 . 1 . . . . . 9 GLY N . 27343 1 67 . 1 1 22 22 LYS H H 1 9.320 0.003 . 1 . . . . . 10 LYS H . 27343 1 68 . 1 1 22 22 LYS HA H 1 4.118 0.000 . 1 . . . . . 10 LYS HA . 27343 1 69 . 1 1 22 22 LYS HB2 H 1 1.845 0.000 . 1 . . . . . 10 LYS HB2 . 27343 1 70 . 1 1 22 22 LYS C C 13 178.579 0.000 . 1 . . . . . 10 LYS C . 27343 1 71 . 1 1 22 22 LYS CA C 13 58.993 0.023 . 1 . . . . . 10 LYS CA . 27343 1 72 . 1 1 22 22 LYS CB C 13 32.696 0.053 . 1 . . . . . 10 LYS CB . 27343 1 73 . 1 1 22 22 LYS N N 15 121.256 0.017 . 1 . . . . . 10 LYS N . 27343 1 74 . 1 1 23 23 THR H H 1 8.647 0.001 . 1 . . . . . 11 THR H . 27343 1 75 . 1 1 23 23 THR HA H 1 4.366 0.002 . 1 . . . . . 11 THR HA . 27343 1 76 . 1 1 23 23 THR HB H 1 4.185 0.000 . 1 . . . . . 11 THR HB . 27343 1 77 . 1 1 23 23 THR C C 13 173.847 0.000 . 1 . . . . . 11 THR C . 27343 1 78 . 1 1 23 23 THR CA C 13 62.222 0.043 . 1 . . . . . 11 THR CA . 27343 1 79 . 1 1 23 23 THR CB C 13 69.932 0.011 . 1 . . . . . 11 THR CB . 27343 1 80 . 1 1 23 23 THR N N 15 109.703 0.003 . 1 . . . . . 11 THR N . 27343 1 81 . 1 1 24 24 LEU H H 1 7.659 0.000 . 1 . . . . . 12 LEU H . 27343 1 82 . 1 1 24 24 LEU HA H 1 4.411 0.001 . 1 . . . . . 12 LEU HA . 27343 1 83 . 1 1 24 24 LEU HB2 H 1 1.422 0.000 . 2 . . . . . 12 LEU HB2 . 27343 1 84 . 1 1 24 24 LEU HB3 H 1 1.574 0.000 . 2 . . . . . 12 LEU HB3 . 27343 1 85 . 1 1 24 24 LEU C C 13 173.972 0.000 . 1 . . . . . 12 LEU C . 27343 1 86 . 1 1 24 24 LEU CA C 13 55.236 0.019 . 1 . . . . . 12 LEU CA . 27343 1 87 . 1 1 24 24 LEU CB C 13 43.296 0.012 . 1 . . . . . 12 LEU CB . 27343 1 88 . 1 1 24 24 LEU N N 15 125.346 0.004 . 1 . . . . . 12 LEU N . 27343 1 89 . 1 1 25 25 LYS H H 1 8.067 0.001 . 1 . . . . . 13 LYS H . 27343 1 90 . 1 1 25 25 LYS HA H 1 4.926 0.000 . 1 . . . . . 13 LYS HA . 27343 1 91 . 1 1 25 25 LYS HB2 H 1 1.890 0.000 . 2 . . . . . 13 LYS HB2 . 27343 1 92 . 1 1 25 25 LYS HB3 H 1 1.716 0.000 . 2 . . . . . 13 LYS HB3 . 27343 1 93 . 1 1 25 25 LYS C C 13 176.164 0.000 . 1 . . . . . 13 LYS C . 27343 1 94 . 1 1 25 25 LYS CA C 13 54.599 0.000 . 1 . . . . . 13 LYS CA . 27343 1 95 . 1 1 25 25 LYS CB C 13 34.747 0.003 . 1 . . . . . 13 LYS CB . 27343 1 96 . 1 1 25 25 LYS N N 15 123.005 0.004 . 1 . . . . . 13 LYS N . 27343 1 97 . 1 1 26 26 GLY H H 1 8.134 0.001 . 1 . . . . . 14 GLY H . 27343 1 98 . 1 1 26 26 GLY HA2 H 1 4.207 0.006 . 1 . . . . . 14 GLY HA2 . 27343 1 99 . 1 1 26 26 GLY C C 13 171.572 0.000 . 1 . . . . . 14 GLY C . 27343 1 100 . 1 1 26 26 GLY CA C 13 45.202 0.022 . 1 . . . . . 14 GLY CA . 27343 1 101 . 1 1 26 26 GLY N N 15 108.849 0.008 . 1 . . . . . 14 GLY N . 27343 1 102 . 1 1 27 27 SER H H 1 8.335 0.001 . 1 . . . . . 15 SER H . 27343 1 103 . 1 1 27 27 SER HA H 1 5.526 0.000 . 1 . . . . . 15 SER HA . 27343 1 104 . 1 1 27 27 SER HB2 H 1 3.875 0.000 . 1 . . . . . 15 SER HB2 . 27343 1 105 . 1 1 27 27 SER C C 13 173.343 0.000 . 1 . . . . . 15 SER C . 27343 1 106 . 1 1 27 27 SER CA C 13 57.199 0.030 . 1 . . . . . 15 SER CA . 27343 1 107 . 1 1 27 27 SER CB C 13 66.198 0.013 . 1 . . . . . 15 SER CB . 27343 1 108 . 1 1 27 27 SER N N 15 113.629 0.005 . 1 . . . . . 15 SER N . 27343 1 109 . 1 1 28 28 THR H H 1 8.741 0.001 . 1 . . . . . 16 THR H . 27343 1 110 . 1 1 28 28 THR HA H 1 4.850 0.006 . 1 . . . . . 16 THR HA . 27343 1 111 . 1 1 28 28 THR HB H 1 4.051 0.000 . 1 . . . . . 16 THR HB . 27343 1 112 . 1 1 28 28 THR C C 13 172.038 0.000 . 1 . . . . . 16 THR C . 27343 1 113 . 1 1 28 28 THR CA C 13 61.104 0.010 . 1 . . . . . 16 THR CA . 27343 1 114 . 1 1 28 28 THR CB C 13 70.007 0.009 . 1 . . . . . 16 THR CB . 27343 1 115 . 1 1 28 28 THR N N 15 115.824 0.016 . 1 . . . . . 16 THR N . 27343 1 116 . 1 1 29 29 THR H H 1 8.226 0.001 . 1 . . . . . 17 THR H . 27343 1 117 . 1 1 29 29 THR HA H 1 5.886 0.004 . 1 . . . . . 17 THR HA . 27343 1 118 . 1 1 29 29 THR HB H 1 4.393 0.000 . 1 . . . . . 17 THR HB . 27343 1 119 . 1 1 29 29 THR C C 13 173.780 0.000 . 1 . . . . . 17 THR C . 27343 1 120 . 1 1 29 29 THR CA C 13 60.107 0.031 . 1 . . . . . 17 THR CA . 27343 1 121 . 1 1 29 29 THR CB C 13 73.027 0.019 . 1 . . . . . 17 THR CB . 27343 1 122 . 1 1 29 29 THR N N 15 112.690 0.005 . 1 . . . . . 17 THR N . 27343 1 123 . 1 1 30 30 VAL H H 1 9.046 0.001 . 1 . . . . . 18 VAL H . 27343 1 124 . 1 1 30 30 VAL HA H 1 4.617 0.001 . 1 . . . . . 18 VAL HA . 27343 1 125 . 1 1 30 30 VAL HB H 1 1.592 0.000 . 1 . . . . . 18 VAL HB . 27343 1 126 . 1 1 30 30 VAL C C 13 172.163 0.000 . 1 . . . . . 18 VAL C . 27343 1 127 . 1 1 30 30 VAL CA C 13 60.563 0.055 . 1 . . . . . 18 VAL CA . 27343 1 128 . 1 1 30 30 VAL CB C 13 35.545 0.014 . 1 . . . . . 18 VAL CB . 27343 1 129 . 1 1 30 30 VAL N N 15 119.673 0.010 . 1 . . . . . 18 VAL N . 27343 1 130 . 1 1 31 31 GLU H H 1 8.026 0.001 . 1 . . . . . 19 GLU H . 27343 1 131 . 1 1 31 31 GLU HA H 1 5.292 0.000 . 1 . . . . . 19 GLU HA . 27343 1 132 . 1 1 31 31 GLU HB2 H 1 1.881 0.000 . 1 . . . . . 19 GLU HB2 . 27343 1 133 . 1 1 31 31 GLU C C 13 175.719 0.000 . 1 . . . . . 19 GLU C . 27343 1 134 . 1 1 31 31 GLU CA C 13 55.119 0.033 . 1 . . . . . 19 GLU CA . 27343 1 135 . 1 1 31 31 GLU CB C 13 30.384 0.006 . 1 . . . . . 19 GLU CB . 27343 1 136 . 1 1 31 31 GLU N N 15 126.881 0.008 . 1 . . . . . 19 GLU N . 27343 1 137 . 1 1 32 32 ALA H H 1 8.873 0.001 . 1 . . . . . 20 ALA H . 27343 1 138 . 1 1 32 32 ALA HA H 1 4.907 0.002 . 1 . . . . . 20 ALA HA . 27343 1 139 . 1 1 32 32 ALA HB1 H 1 1.273 0.000 . 1 . . . . . 20 ALA HB1 . 27343 1 140 . 1 1 32 32 ALA HB2 H 1 1.273 0.000 . 1 . . . . . 20 ALA HB2 . 27343 1 141 . 1 1 32 32 ALA HB3 H 1 1.273 0.000 . 1 . . . . . 20 ALA HB3 . 27343 1 142 . 1 1 32 32 ALA C C 13 177.059 0.000 . 1 . . . . . 20 ALA C . 27343 1 143 . 1 1 32 32 ALA CA C 13 50.979 0.027 . 1 . . . . . 20 ALA CA . 27343 1 144 . 1 1 32 32 ALA CB C 13 23.264 0.002 . 1 . . . . . 20 ALA CB . 27343 1 145 . 1 1 32 32 ALA N N 15 125.410 0.007 . 1 . . . . . 20 ALA N . 27343 1 146 . 1 1 33 33 SER H H 1 8.631 0.003 . 1 . . . . . 21 SER H . 27343 1 147 . 1 1 33 33 SER HA H 1 4.396 0.000 . 1 . . . . . 21 SER HA . 27343 1 148 . 1 1 33 33 SER HB2 H 1 3.920 0.000 . 1 . . . . . 21 SER HB2 . 27343 1 149 . 1 1 33 33 SER C C 13 173.834 0.000 . 1 . . . . . 21 SER C . 27343 1 150 . 1 1 33 33 SER CA C 13 60.282 0.000 . 1 . . . . . 21 SER CA . 27343 1 151 . 1 1 33 33 SER CB C 13 63.918 0.000 . 1 . . . . . 21 SER CB . 27343 1 152 . 1 1 33 33 SER N N 15 113.457 0.015 . 1 . . . . . 21 SER N . 27343 1 153 . 1 1 34 34 ASP H H 1 7.349 0.001 . 1 . . . . . 22 ASP H . 27343 1 154 . 1 1 34 34 ASP HA H 1 4.828 0.002 . 1 . . . . . 22 ASP HA . 27343 1 155 . 1 1 34 34 ASP HB2 H 1 2.993 0.000 . 1 . . . . . 22 ASP HB2 . 27343 1 156 . 1 1 34 34 ASP C C 13 174.828 0.000 . 1 . . . . . 22 ASP C . 27343 1 157 . 1 1 34 34 ASP CA C 13 53.325 0.019 . 1 . . . . . 22 ASP CA . 27343 1 158 . 1 1 34 34 ASP CB C 13 42.950 0.006 . 1 . . . . . 22 ASP CB . 27343 1 159 . 1 1 34 34 ASP N N 15 114.337 0.003 . 1 . . . . . 22 ASP N . 27343 1 160 . 1 1 35 35 ALA H H 1 8.605 0.000 . 1 . . . . . 23 ALA H . 27343 1 161 . 1 1 35 35 ALA HA H 1 3.490 0.000 . 1 . . . . . 23 ALA HA . 27343 1 162 . 1 1 35 35 ALA HB1 H 1 1.407 0.000 . 1 . . . . . 23 ALA HB1 . 27343 1 163 . 1 1 35 35 ALA HB2 H 1 1.407 0.000 . 1 . . . . . 23 ALA HB2 . 27343 1 164 . 1 1 35 35 ALA HB3 H 1 1.407 0.000 . 1 . . . . . 23 ALA HB3 . 27343 1 165 . 1 1 35 35 ALA C C 13 179.713 0.000 . 1 . . . . . 23 ALA C . 27343 1 166 . 1 1 35 35 ALA CA C 13 54.918 0.023 . 1 . . . . . 23 ALA CA . 27343 1 167 . 1 1 35 35 ALA CB C 13 18.336 0.010 . 1 . . . . . 23 ALA CB . 27343 1 168 . 1 1 35 35 ALA N N 15 121.863 0.002 . 1 . . . . . 23 ALA N . 27343 1 169 . 1 1 36 36 GLU H H 1 8.518 0.001 . 1 . . . . . 24 GLU H . 27343 1 170 . 1 1 36 36 GLU HA H 1 4.005 0.004 . 1 . . . . . 24 GLU HA . 27343 1 171 . 1 1 36 36 GLU HB2 H 1 2.053 0.000 . 2 . . . . . 24 GLU HB2 . 27343 1 172 . 1 1 36 36 GLU HB3 H 1 1.908 0.000 . 2 . . . . . 24 GLU HB3 . 27343 1 173 . 1 1 36 36 GLU C C 13 179.119 0.000 . 1 . . . . . 24 GLU C . 27343 1 174 . 1 1 36 36 GLU CA C 13 59.935 0.030 . 1 . . . . . 24 GLU CA . 27343 1 175 . 1 1 36 36 GLU CB C 13 28.958 0.001 . 1 . . . . . 24 GLU CB . 27343 1 176 . 1 1 36 36 GLU N N 15 119.916 0.003 . 1 . . . . . 24 GLU N . 27343 1 177 . 1 1 37 37 THR H H 1 8.378 0.001 . 1 . . . . . 25 THR H . 27343 1 178 . 1 1 37 37 THR HA H 1 3.898 0.000 . 1 . . . . . 25 THR HA . 27343 1 179 . 1 1 37 37 THR HB H 1 3.627 0.000 . 1 . . . . . 25 THR HB . 27343 1 180 . 1 1 37 37 THR C C 13 176.813 0.000 . 1 . . . . . 25 THR C . 27343 1 181 . 1 1 37 37 THR CA C 13 66.813 0.000 . 1 . . . . . 25 THR CA . 27343 1 182 . 1 1 37 37 THR CB C 13 67.773 0.071 . 1 . . . . . 25 THR CB . 27343 1 183 . 1 1 37 37 THR N N 15 118.746 0.002 . 1 . . . . . 25 THR N . 27343 1 184 . 1 1 38 38 ALA H H 1 7.070 0.001 . 1 . . . . . 26 ALA H . 27343 1 185 . 1 1 38 38 ALA HA H 1 3.231 0.003 . 1 . . . . . 26 ALA HA . 27343 1 186 . 1 1 38 38 ALA C C 13 176.717 0.000 . 1 . . . . . 26 ALA C . 27343 1 187 . 1 1 38 38 ALA CA C 13 55.154 0.020 . 1 . . . . . 26 ALA CA . 27343 1 188 . 1 1 38 38 ALA CB C 13 17.726 0.001 . 1 . . . . . 26 ALA CB . 27343 1 189 . 1 1 38 38 ALA N N 15 123.770 0.007 . 1 . . . . . 26 ALA N . 27343 1 190 . 1 1 39 39 GLU H H 1 7.979 0.002 . 1 . . . . . 27 GLU H . 27343 1 191 . 1 1 39 39 GLU HB2 H 1 1.818 0.000 . 1 . . . . . 27 GLU HB2 . 27343 1 192 . 1 1 39 39 GLU C C 13 177.627 0.000 . 1 . . . . . 27 GLU C . 27343 1 193 . 1 1 39 39 GLU CA C 13 59.850 0.024 . 1 . . . . . 27 GLU CA . 27343 1 194 . 1 1 39 39 GLU CB C 13 29.226 0.010 . 1 . . . . . 27 GLU CB . 27343 1 195 . 1 1 39 39 GLU N N 15 118.023 0.006 . 1 . . . . . 27 GLU N . 27343 1 196 . 1 1 40 40 LYS H H 1 7.363 0.001 . 1 . . . . . 28 LYS H . 27343 1 197 . 1 1 40 40 LYS HA H 1 3.593 0.001 . 1 . . . . . 28 LYS HA . 27343 1 198 . 1 1 40 40 LYS HB2 H 1 1.719 0.000 . 1 . . . . . 28 LYS HB2 . 27343 1 199 . 1 1 40 40 LYS C C 13 179.035 0.000 . 1 . . . . . 28 LYS C . 27343 1 200 . 1 1 40 40 LYS CA C 13 59.628 0.057 . 1 . . . . . 28 LYS CA . 27343 1 201 . 1 1 40 40 LYS CB C 13 32.242 0.008 . 1 . . . . . 28 LYS CB . 27343 1 202 . 1 1 40 40 LYS N N 15 116.618 0.004 . 1 . . . . . 28 LYS N . 27343 1 203 . 1 1 41 41 TYR H H 1 7.421 0.001 . 1 . . . . . 29 TYR H . 27343 1 204 . 1 1 41 41 TYR HA H 1 4.057 0.001 . 1 . . . . . 29 TYR HA . 27343 1 205 . 1 1 41 41 TYR HB2 H 1 2.867 0.000 . 2 . . . . . 29 TYR HB2 . 27343 1 206 . 1 1 41 41 TYR HB3 H 1 2.704 0.000 . 2 . . . . . 29 TYR HB3 . 27343 1 207 . 1 1 41 41 TYR C C 13 178.842 0.000 . 1 . . . . . 29 TYR C . 27343 1 208 . 1 1 41 41 TYR CA C 13 61.532 0.027 . 1 . . . . . 29 TYR CA . 27343 1 209 . 1 1 41 41 TYR CB C 13 37.456 0.003 . 1 . . . . . 29 TYR CB . 27343 1 210 . 1 1 41 41 TYR N N 15 119.849 0.009 . 1 . . . . . 29 TYR N . 27343 1 211 . 1 1 42 42 PHE H H 1 8.710 0.001 . 1 . . . . . 30 PHE H . 27343 1 212 . 1 1 42 42 PHE HA H 1 4.566 0.001 . 1 . . . . . 30 PHE HA . 27343 1 213 . 1 1 42 42 PHE HB2 H 1 2.910 0.000 . 2 . . . . . 30 PHE HB2 . 27343 1 214 . 1 1 42 42 PHE HB3 H 1 3.361 0.000 . 2 . . . . . 30 PHE HB3 . 27343 1 215 . 1 1 42 42 PHE C C 13 178.249 0.000 . 1 . . . . . 30 PHE C . 27343 1 216 . 1 1 42 42 PHE CA C 13 57.489 0.009 . 1 . . . . . 30 PHE CA . 27343 1 217 . 1 1 42 42 PHE CB C 13 37.823 0.029 . 1 . . . . . 30 PHE CB . 27343 1 218 . 1 1 42 42 PHE N N 15 120.205 0.007 . 1 . . . . . 30 PHE N . 27343 1 219 . 1 1 43 43 LYS H H 1 8.809 0.001 . 1 . . . . . 31 LYS H . 27343 1 220 . 1 1 43 43 LYS HA H 1 3.991 0.001 . 1 . . . . . 31 LYS HA . 27343 1 221 . 1 1 43 43 LYS HB2 H 1 1.469 0.000 . 1 . . . . . 31 LYS HB2 . 27343 1 222 . 1 1 43 43 LYS C C 13 179.422 0.000 . 1 . . . . . 31 LYS C . 27343 1 223 . 1 1 43 43 LYS CA C 13 59.790 0.025 . 1 . . . . . 31 LYS CA . 27343 1 224 . 1 1 43 43 LYS CB C 13 31.405 0.002 . 1 . . . . . 31 LYS CB . 27343 1 225 . 1 1 43 43 LYS N N 15 122.081 0.007 . 1 . . . . . 31 LYS N . 27343 1 226 . 1 1 44 44 ASN H H 1 7.537 0.001 . 1 . . . . . 32 ASN H . 27343 1 227 . 1 1 44 44 ASN HA H 1 4.386 0.001 . 1 . . . . . 32 ASN HA . 27343 1 228 . 1 1 44 44 ASN HB2 H 1 2.771 0.000 . 1 . . . . . 32 ASN HB2 . 27343 1 229 . 1 1 44 44 ASN C C 13 176.250 0.000 . 1 . . . . . 32 ASN C . 27343 1 230 . 1 1 44 44 ASN CA C 13 56.652 0.040 . 1 . . . . . 32 ASN CA . 27343 1 231 . 1 1 44 44 ASN CB C 13 38.156 0.001 . 1 . . . . . 32 ASN CB . 27343 1 232 . 1 1 44 44 ASN N N 15 118.882 0.003 . 1 . . . . . 32 ASN N . 27343 1 233 . 1 1 45 45 TYR H H 1 8.248 0.001 . 1 . . . . . 33 TYR H . 27343 1 234 . 1 1 45 45 TYR HA H 1 4.000 0.000 . 1 . . . . . 33 TYR HA . 27343 1 235 . 1 1 45 45 TYR HB2 H 1 2.701 0.000 . 2 . . . . . 33 TYR HB2 . 27343 1 236 . 1 1 45 45 TYR HB3 H 1 3.170 0.000 . 2 . . . . . 33 TYR HB3 . 27343 1 237 . 1 1 45 45 TYR C C 13 178.731 0.000 . 1 . . . . . 33 TYR C . 27343 1 238 . 1 1 45 45 TYR CA C 13 61.655 0.025 . 1 . . . . . 33 TYR CA . 27343 1 239 . 1 1 45 45 TYR CB C 13 38.625 0.072 . 1 . . . . . 33 TYR CB . 27343 1 240 . 1 1 45 45 TYR N N 15 122.113 0.002 . 1 . . . . . 33 TYR N . 27343 1 241 . 1 1 46 46 ALA H H 1 9.098 0.001 . 1 . . . . . 34 ALA H . 27343 1 242 . 1 1 46 46 ALA HA H 1 3.719 0.003 . 1 . . . . . 34 ALA HA . 27343 1 243 . 1 1 46 46 ALA HB1 H 1 1.780 0.000 . 1 . . . . . 34 ALA HB1 . 27343 1 244 . 1 1 46 46 ALA HB2 H 1 1.780 0.000 . 1 . . . . . 34 ALA HB2 . 27343 1 245 . 1 1 46 46 ALA HB3 H 1 1.780 0.000 . 1 . . . . . 34 ALA HB3 . 27343 1 246 . 1 1 46 46 ALA C C 13 179.238 0.000 . 1 . . . . . 34 ALA C . 27343 1 247 . 1 1 46 46 ALA CA C 13 56.110 0.020 . 1 . . . . . 34 ALA CA . 27343 1 248 . 1 1 46 46 ALA CB C 13 17.946 0.001 . 1 . . . . . 34 ALA CB . 27343 1 249 . 1 1 46 46 ALA N N 15 122.823 0.010 . 1 . . . . . 34 ALA N . 27343 1 250 . 1 1 47 47 ASN H H 1 8.127 0.001 . 1 . . . . . 35 ASN H . 27343 1 251 . 1 1 47 47 ASN HA H 1 4.256 0.000 . 1 . . . . . 35 ASN HA . 27343 1 252 . 1 1 47 47 ASN HB2 H 1 2.958 0.000 . 1 . . . . . 35 ASN HB2 . 27343 1 253 . 1 1 47 47 ASN C C 13 178.975 0.000 . 1 . . . . . 35 ASN C . 27343 1 254 . 1 1 47 47 ASN CA C 13 56.720 0.003 . 1 . . . . . 35 ASN CA . 27343 1 255 . 1 1 47 47 ASN CB C 13 38.497 0.001 . 1 . . . . . 35 ASN CB . 27343 1 256 . 1 1 47 47 ASN N N 15 117.563 0.002 . 1 . . . . . 35 ASN N . 27343 1 257 . 1 1 48 48 ASP H H 1 8.479 0.000 . 1 . . . . . 36 ASP H . 27343 1 258 . 1 1 48 48 ASP HA H 1 4.340 0.000 . 1 . . . . . 36 ASP HA . 27343 1 259 . 1 1 48 48 ASP HB2 H 1 2.618 0.000 . 2 . . . . . 36 ASP HB2 . 27343 1 260 . 1 1 48 48 ASP HB3 H 1 2.473 0.000 . 2 . . . . . 36 ASP HB3 . 27343 1 261 . 1 1 48 48 ASP C C 13 177.233 0.000 . 1 . . . . . 36 ASP C . 27343 1 262 . 1 1 48 48 ASP CA C 13 56.919 0.012 . 1 . . . . . 36 ASP CA . 27343 1 263 . 1 1 48 48 ASP CB C 13 40.138 0.010 . 1 . . . . . 36 ASP CB . 27343 1 264 . 1 1 48 48 ASP N N 15 120.729 0.002 . 1 . . . . . 36 ASP N . 27343 1 265 . 1 1 49 49 ASN H H 1 7.298 0.001 . 1 . . . . . 37 ASN H . 27343 1 266 . 1 1 49 49 ASN HA H 1 4.575 0.002 . 1 . . . . . 37 ASN HA . 27343 1 267 . 1 1 49 49 ASN HB2 H 1 2.630 0.000 . 2 . . . . . 37 ASN HB2 . 27343 1 268 . 1 1 49 49 ASN HB3 H 1 2.049 0.000 . 2 . . . . . 37 ASN HB3 . 27343 1 269 . 1 1 49 49 ASN C C 13 174.034 0.000 . 1 . . . . . 37 ASN C . 27343 1 270 . 1 1 49 49 ASN CA C 13 53.790 0.011 . 1 . . . . . 37 ASN CA . 27343 1 271 . 1 1 49 49 ASN CB C 13 40.047 0.013 . 1 . . . . . 37 ASN CB . 27343 1 272 . 1 1 49 49 ASN N N 15 115.076 0.002 . 1 . . . . . 37 ASN N . 27343 1 273 . 1 1 50 50 GLY H H 1 7.728 0.001 . 1 . . . . . 38 GLY H . 27343 1 274 . 1 1 50 50 GLY HA2 H 1 3.739 0.005 . 2 . . . . . 38 GLY HA2 . 27343 1 275 . 1 1 50 50 GLY HA3 H 1 3.872 0.009 . 2 . . . . . 38 GLY HA3 . 27343 1 276 . 1 1 50 50 GLY C C 13 173.574 0.000 . 1 . . . . . 38 GLY C . 27343 1 277 . 1 1 50 50 GLY CA C 13 46.986 0.016 . 1 . . . . . 38 GLY CA . 27343 1 278 . 1 1 50 50 GLY N N 15 108.697 0.002 . 1 . . . . . 38 GLY N . 27343 1 279 . 1 1 51 51 VAL H H 1 7.816 0.001 . 1 . . . . . 39 VAL H . 27343 1 280 . 1 1 51 51 VAL HA H 1 3.959 0.001 . 1 . . . . . 39 VAL HA . 27343 1 281 . 1 1 51 51 VAL HB H 1 1.694 0.000 . 1 . . . . . 39 VAL HB . 27343 1 282 . 1 1 51 51 VAL C C 13 173.593 0.000 . 1 . . . . . 39 VAL C . 27343 1 283 . 1 1 51 51 VAL CA C 13 61.838 0.027 . 1 . . . . . 39 VAL CA . 27343 1 284 . 1 1 51 51 VAL CB C 13 32.593 0.005 . 1 . . . . . 39 VAL CB . 27343 1 285 . 1 1 51 51 VAL N N 15 120.873 0.001 . 1 . . . . . 39 VAL N . 27343 1 286 . 1 1 52 52 TYR H H 1 8.474 0.001 . 1 . . . . . 40 TYR H . 27343 1 287 . 1 1 52 52 TYR HA H 1 4.858 0.001 . 1 . . . . . 40 TYR HA . 27343 1 288 . 1 1 52 52 TYR HB2 H 1 3.109 0.000 . 2 . . . . . 40 TYR HB2 . 27343 1 289 . 1 1 52 52 TYR HB3 H 1 2.833 0.000 . 2 . . . . . 40 TYR HB3 . 27343 1 290 . 1 1 52 52 TYR C C 13 174.760 0.000 . 1 . . . . . 40 TYR C . 27343 1 291 . 1 1 52 52 TYR CA C 13 56.068 0.022 . 1 . . . . . 40 TYR CA . 27343 1 292 . 1 1 52 52 TYR CB C 13 39.845 0.010 . 1 . . . . . 40 TYR CB . 27343 1 293 . 1 1 52 52 TYR N N 15 127.656 0.003 . 1 . . . . . 40 TYR N . 27343 1 294 . 1 1 53 53 GLY H H 1 7.887 0.000 . 1 . . . . . 41 GLY H . 27343 1 295 . 1 1 53 53 GLY HA2 H 1 3.689 0.002 . 2 . . . . . 41 GLY HA2 . 27343 1 296 . 1 1 53 53 GLY HA3 H 1 4.267 0.001 . 2 . . . . . 41 GLY HA3 . 27343 1 297 . 1 1 53 53 GLY C C 13 171.922 0.000 . 1 . . . . . 41 GLY C . 27343 1 298 . 1 1 53 53 GLY CA C 13 45.627 0.019 . 1 . . . . . 41 GLY CA . 27343 1 299 . 1 1 53 53 GLY N N 15 107.751 0.009 . 1 . . . . . 41 GLY N . 27343 1 300 . 1 1 54 54 VAL H H 1 8.204 0.001 . 1 . . . . . 42 VAL H . 27343 1 301 . 1 1 54 54 VAL HA H 1 4.420 0.000 . 1 . . . . . 42 VAL HA . 27343 1 302 . 1 1 54 54 VAL HB H 1 1.992 0.000 . 1 . . . . . 42 VAL HB . 27343 1 303 . 1 1 54 54 VAL C C 13 176.741 0.000 . 1 . . . . . 42 VAL C . 27343 1 304 . 1 1 54 54 VAL CA C 13 62.092 0.031 . 1 . . . . . 42 VAL CA . 27343 1 305 . 1 1 54 54 VAL CB C 13 33.715 0.002 . 1 . . . . . 42 VAL CB . 27343 1 306 . 1 1 54 54 VAL N N 15 120.247 0.003 . 1 . . . . . 42 VAL N . 27343 1 307 . 1 1 55 55 TRP H H 1 9.278 0.000 . 1 . . . . . 43 TRP H . 27343 1 308 . 1 1 55 55 TRP HA H 1 5.380 0.003 . 1 . . . . . 43 TRP HA . 27343 1 309 . 1 1 55 55 TRP HB2 H 1 3.242 0.000 . 2 . . . . . 43 TRP HB2 . 27343 1 310 . 1 1 55 55 TRP HB3 H 1 3.335 0.000 . 2 . . . . . 43 TRP HB3 . 27343 1 311 . 1 1 55 55 TRP C C 13 176.985 0.000 . 1 . . . . . 43 TRP C . 27343 1 312 . 1 1 55 55 TRP CA C 13 57.732 0.016 . 1 . . . . . 43 TRP CA . 27343 1 313 . 1 1 55 55 TRP CB C 13 30.201 0.014 . 1 . . . . . 43 TRP CB . 27343 1 314 . 1 1 55 55 TRP N N 15 130.804 0.002 . 1 . . . . . 43 TRP N . 27343 1 315 . 1 1 56 56 THR H H 1 9.419 0.001 . 1 . . . . . 44 THR H . 27343 1 316 . 1 1 56 56 THR HA H 1 4.828 0.002 . 1 . . . . . 44 THR HA . 27343 1 317 . 1 1 56 56 THR HB H 1 4.212 0.000 . 1 . . . . . 44 THR HB . 27343 1 318 . 1 1 56 56 THR C C 13 172.353 0.000 . 1 . . . . . 44 THR C . 27343 1 319 . 1 1 56 56 THR CA C 13 60.656 0.041 . 1 . . . . . 44 THR CA . 27343 1 320 . 1 1 56 56 THR CB C 13 72.011 0.008 . 1 . . . . . 44 THR CB . 27343 1 321 . 1 1 56 56 THR N N 15 115.524 0.003 . 1 . . . . . 44 THR N . 27343 1 322 . 1 1 57 57 TYR H H 1 8.618 0.001 . 1 . . . . . 45 TYR H . 27343 1 323 . 1 1 57 57 TYR HA H 1 4.878 0.006 . 1 . . . . . 45 TYR HA . 27343 1 324 . 1 1 57 57 TYR HB2 H 1 2.300 0.000 . 1 . . . . . 45 TYR HB2 . 27343 1 325 . 1 1 57 57 TYR C C 13 173.983 0.000 . 1 . . . . . 45 TYR C . 27343 1 326 . 1 1 57 57 TYR CA C 13 55.903 0.003 . 1 . . . . . 45 TYR CA . 27343 1 327 . 1 1 57 57 TYR CB C 13 40.862 0.038 . 1 . . . . . 45 TYR CB . 27343 1 328 . 1 1 57 57 TYR N N 15 122.642 0.004 . 1 . . . . . 45 TYR N . 27343 1 329 . 1 1 58 58 ASP H H 1 7.861 0.002 . 1 . . . . . 46 ASP H . 27343 1 330 . 1 1 58 58 ASP HA H 1 4.632 0.002 . 1 . . . . . 46 ASP HA . 27343 1 331 . 1 1 58 58 ASP HB2 H 1 2.289 0.000 . 2 . . . . . 46 ASP HB2 . 27343 1 332 . 1 1 58 58 ASP HB3 H 1 2.633 0.000 . 2 . . . . . 46 ASP HB3 . 27343 1 333 . 1 1 58 58 ASP C C 13 175.160 0.000 . 1 . . . . . 46 ASP C . 27343 1 334 . 1 1 58 58 ASP CA C 13 51.832 0.001 . 1 . . . . . 46 ASP CA . 27343 1 335 . 1 1 58 58 ASP CB C 13 42.312 0.013 . 1 . . . . . 46 ASP CB . 27343 1 336 . 1 1 58 58 ASP N N 15 128.168 0.008 . 1 . . . . . 46 ASP N . 27343 1 337 . 1 1 59 59 SER H H 1 8.374 0.003 . 1 . . . . . 47 SER H . 27343 1 338 . 1 1 59 59 SER HA H 1 3.989 0.000 . 1 . . . . . 47 SER HA . 27343 1 339 . 1 1 59 59 SER HB2 H 1 3.645 0.000 . 2 . . . . . 47 SER HB2 . 27343 1 340 . 1 1 59 59 SER HB3 H 1 3.808 0.000 . 2 . . . . . 47 SER HB3 . 27343 1 341 . 1 1 59 59 SER C C 13 176.431 0.000 . 1 . . . . . 47 SER C . 27343 1 342 . 1 1 59 59 SER CA C 13 60.225 0.024 . 1 . . . . . 47 SER CA . 27343 1 343 . 1 1 59 59 SER CB C 13 62.833 0.058 . 1 . . . . . 47 SER CB . 27343 1 344 . 1 1 59 59 SER N N 15 120.576 0.006 . 1 . . . . . 47 SER N . 27343 1 345 . 1 1 60 60 ALA H H 1 8.129 0.001 . 1 . . . . . 48 ALA H . 27343 1 346 . 1 1 60 60 ALA HA H 1 4.158 0.003 . 1 . . . . . 48 ALA HA . 27343 1 347 . 1 1 60 60 ALA HB1 H 1 1.481 0.000 . 1 . . . . . 48 ALA HB1 . 27343 1 348 . 1 1 60 60 ALA HB2 H 1 1.481 0.000 . 1 . . . . . 48 ALA HB2 . 27343 1 349 . 1 1 60 60 ALA HB3 H 1 1.481 0.000 . 1 . . . . . 48 ALA HB3 . 27343 1 350 . 1 1 60 60 ALA C C 13 179.348 0.000 . 1 . . . . . 48 ALA C . 27343 1 351 . 1 1 60 60 ALA CA C 13 54.705 0.032 . 1 . . . . . 48 ALA CA . 27343 1 352 . 1 1 60 60 ALA CB C 13 18.665 0.011 . 1 . . . . . 48 ALA CB . 27343 1 353 . 1 1 60 60 ALA N N 15 123.415 0.003 . 1 . . . . . 48 ALA N . 27343 1 354 . 1 1 61 61 THR H H 1 6.882 0.001 . 1 . . . . . 49 THR H . 27343 1 355 . 1 1 61 61 THR HA H 1 4.455 0.000 . 1 . . . . . 49 THR HA . 27343 1 356 . 1 1 61 61 THR C C 13 176.122 0.000 . 1 . . . . . 49 THR C . 27343 1 357 . 1 1 61 61 THR CA C 13 60.506 0.040 . 1 . . . . . 49 THR CA . 27343 1 358 . 1 1 61 61 THR CB C 13 71.072 0.002 . 1 . . . . . 49 THR CB . 27343 1 359 . 1 1 61 61 THR N N 15 102.249 0.000 . 1 . . . . . 49 THR N . 27343 1 360 . 1 1 62 62 GLY H H 1 7.682 0.001 . 1 . . . . . 50 GLY H . 27343 1 361 . 1 1 62 62 GLY HA2 H 1 3.988 0.001 . 2 . . . . . 50 GLY HA2 . 27343 1 362 . 1 1 62 62 GLY HA3 H 1 4.228 0.000 . 2 . . . . . 50 GLY HA3 . 27343 1 363 . 1 1 62 62 GLY C C 13 173.626 0.000 . 1 . . . . . 50 GLY C . 27343 1 364 . 1 1 62 62 GLY CA C 13 47.905 0.005 . 1 . . . . . 50 GLY CA . 27343 1 365 . 1 1 62 62 GLY N N 15 114.074 0.007 . 1 . . . . . 50 GLY N . 27343 1 366 . 1 1 63 63 THR H H 1 7.014 0.001 . 1 . . . . . 51 THR H . 27343 1 367 . 1 1 63 63 THR HA H 1 5.530 0.000 . 1 . . . . . 51 THR HA . 27343 1 368 . 1 1 63 63 THR CA C 13 61.632 0.000 . 1 . . . . . 51 THR CA . 27343 1 369 . 1 1 63 63 THR CB C 13 71.586 0.000 . 1 . . . . . 51 THR CB . 27343 1 370 . 1 1 63 63 THR N N 15 111.739 0.004 . 1 . . . . . 51 THR N . 27343 1 371 . 1 1 65 65 THR HA H 1 5.314 0.000 . 1 . . . . . 53 THR HA . 27343 1 372 . 1 1 65 65 THR HB H 1 3.804 0.000 . 1 . . . . . 53 THR HB . 27343 1 373 . 1 1 65 65 THR C C 13 172.995 0.000 . 1 . . . . . 53 THR C . 27343 1 374 . 1 1 65 65 THR CA C 13 61.450 0.000 . 1 . . . . . 53 THR CA . 27343 1 375 . 1 1 65 65 THR CB C 13 70.824 0.000 . 1 . . . . . 53 THR CB . 27343 1 376 . 1 1 66 66 VAL H H 1 8.332 0.001 . 1 . . . . . 54 VAL H . 27343 1 377 . 1 1 66 66 VAL HA H 1 4.481 0.003 . 1 . . . . . 54 VAL HA . 27343 1 378 . 1 1 66 66 VAL C C 13 173.304 0.000 . 1 . . . . . 54 VAL C . 27343 1 379 . 1 1 66 66 VAL CA C 13 58.258 0.028 . 1 . . . . . 54 VAL CA . 27343 1 380 . 1 1 66 66 VAL CB C 13 32.378 0.003 . 1 . . . . . 54 VAL CB . 27343 1 381 . 1 1 66 66 VAL N N 15 124.639 0.003 . 1 . . . . . 54 VAL N . 27343 1 382 . 1 1 67 67 THR H H 1 8.379 0.001 . 1 . . . . . 55 THR H . 27343 1 383 . 1 1 67 67 THR HA H 1 4.700 0.000 . 1 . . . . . 55 THR HA . 27343 1 384 . 1 1 67 67 THR HB H 1 3.854 0.000 . 1 . . . . . 55 THR HB . 27343 1 385 . 1 1 67 67 THR C C 13 174.331 0.000 . 1 . . . . . 55 THR C . 27343 1 386 . 1 1 67 67 THR CA C 13 61.237 0.013 . 1 . . . . . 55 THR CA . 27343 1 387 . 1 1 67 67 THR CB C 13 70.414 0.004 . 1 . . . . . 55 THR CB . 27343 1 388 . 1 1 67 67 THR N N 15 123.470 0.004 . 1 . . . . . 55 THR N . 27343 1 389 . 1 1 68 68 GLU H H 1 7.978 0.001 . 1 . . . . . 56 GLU H . 27343 1 390 . 1 1 68 68 GLU HA H 1 4.301 0.000 . 1 . . . . . 56 GLU HA . 27343 1 391 . 1 1 68 68 GLU CA C 13 58.622 0.000 . 1 . . . . . 56 GLU CA . 27343 1 392 . 1 1 68 68 GLU CB C 13 32.563 0.000 . 1 . . . . . 56 GLU CB . 27343 1 393 . 1 1 68 68 GLU N N 15 133.397 0.005 . 1 . . . . . 56 GLU N . 27343 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 27343 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 8 '2D 1H-15N HSQC IPAP' . . . 27343 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 1 $ccpnmr . . 27343 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 13 13 MET N N 15 . . 1 1 13 13 MET H H 1 . 12.5 . . 0.4 . . . . 1 MET N . 1 MET H 27343 1 2 DNH . 1 1 14 14 THR N N 15 . . 1 1 14 14 THR H H 1 . 1.2 . . 0.1 . . . . 2 THR N . 2 THR H 27343 1 3 DNH . 1 1 15 15 TYR N N 15 . . 1 1 15 15 TYR H H 1 . -6.6 . . 0.3 . . . . 3 TYR N . 3 TYR H 27343 1 4 DNH . 1 1 16 16 LYS N N 15 . . 1 1 16 16 LYS H H 1 . -16.3 . . 0.5 . . . . 4 LYS N . 4 LYS H 27343 1 5 DNH . 1 1 17 17 LEU N N 15 . . 1 1 17 17 LEU H H 1 . -7.8 . . 0.3 . . . . 5 LEU N . 5 LEU H 27343 1 6 DNH . 1 1 18 18 VAL N N 15 . . 1 1 18 18 VAL H H 1 . -0.1 . . 0.3 . . . . 6 VAL N . 6 VAL H 27343 1 7 DNH . 1 1 19 19 ILE N N 15 . . 1 1 19 19 ILE H H 1 . 8.6 . . 0.3 . . . . 7 ILE N . 7 ILE H 27343 1 8 DNH . 1 1 20 20 LYS N N 15 . . 1 1 20 20 LYS H H 1 . 22.0 . . 0.2 . . . . 8 LYS N . 8 LYS H 27343 1 9 DNH . 1 1 21 21 GLY N N 15 . . 1 1 21 21 GLY H H 1 . 1.5 . . 0.1 . . . . 9 GLY N . 9 GLY H 27343 1 10 DNH . 1 1 23 23 THR N N 15 . . 1 1 23 23 THR H H 1 . 23.4 . . 0.6 . . . . 11 THR N . 11 THR H 27343 1 11 DNH . 1 1 24 24 LEU N N 15 . . 1 1 24 24 LEU H H 1 . 6.1 . . 0.2 . . . . 12 LEU N . 12 LEU H 27343 1 12 DNH . 1 1 25 25 LYS N N 15 . . 1 1 25 25 LYS H H 1 . -6.8 . . 0.1 . . . . 13 LYS N . 13 LYS H 27343 1 13 DNH . 1 1 26 26 GLY N N 15 . . 1 1 26 26 GLY H H 1 . -4.9 . . 0.3 . . . . 14 GLY N . 14 GLY H 27343 1 14 DNH . 1 1 27 27 SER N N 15 . . 1 1 27 27 SER H H 1 . -4.2 . . 0.6 . . . . 15 SER N . 15 SER H 27343 1 15 DNH . 1 1 28 28 THR N N 15 . . 1 1 28 28 THR H H 1 . -11.1 . . 0.4 . . . . 16 THR N . 16 THR H 27343 1 16 DNH . 1 1 29 29 THR N N 15 . . 1 1 29 29 THR H H 1 . -13.8 . . 0.3 . . . . 17 THR N . 17 THR H 27343 1 17 DNH . 1 1 30 30 VAL N N 15 . . 1 1 30 30 VAL H H 1 . -15.7 . . 0.4 . . . . 18 VAL N . 18 VAL H 27343 1 18 DNH . 1 1 31 31 GLU N N 15 . . 1 1 31 31 GLU H H 1 . -15.3 . . 0.2 . . . . 19 GLU N . 19 GLU H 27343 1 19 DNH . 1 1 32 32 ALA N N 15 . . 1 1 32 32 ALA H H 1 . 2.7 . . 0.5 . . . . 20 ALA N . 20 ALA H 27343 1 20 DNH . 1 1 34 34 ASP N N 15 . . 1 1 34 34 ASP H H 1 . -21.4 . . 0.2 . . . . 22 ASP N . 22 ASP H 27343 1 21 DNH . 1 1 35 35 ALA N N 15 . . 1 1 35 35 ALA H H 1 . -21.3 . . 0.3 . . . . 23 ALA N . 23 ALA H 27343 1 22 DNH . 1 1 36 36 GLU N N 15 . . 1 1 36 36 GLU H H 1 . -16.5 . . 0.4 . . . . 24 GLU N . 24 GLU H 27343 1 23 DNH . 1 1 37 37 THR N N 15 . . 1 1 37 37 THR H H 1 . -21.3 . . 0.5 . . . . 25 THR N . 25 THR H 27343 1 24 DNH . 1 1 38 38 ALA N N 15 . . 1 1 38 38 ALA H H 1 . -24.1 . . 0.5 . . . . 26 ALA N . 26 ALA H 27343 1 25 DNH . 1 1 39 39 GLU N N 15 . . 1 1 39 39 GLU H H 1 . -18.9 . . 0.5 . . . . 27 GLU N . 27 GLU H 27343 1 26 DNH . 1 1 40 40 LYS N N 15 . . 1 1 40 40 LYS H H 1 . -18.2 . . 0.3 . . . . 28 LYS N . 28 LYS H 27343 1 27 DNH . 1 1 41 41 TYR N N 15 . . 1 1 41 41 TYR H H 1 . -23.0 . . 0.3 . . . . 29 TYR N . 29 TYR H 27343 1 28 DNH . 1 1 42 42 PHE N N 15 . . 1 1 42 42 PHE H H 1 . -22.8 . . 0.3 . . . . 30 PHE N . 30 PHE H 27343 1 29 DNH . 1 1 43 43 LYS N N 15 . . 1 1 43 43 LYS H H 1 . -12.1 . . 0.2 . . . . 31 LYS N . 31 LYS H 27343 1 30 DNH . 1 1 44 44 ASN N N 15 . . 1 1 44 44 ASN H H 1 . -20.1 . . 0.2 . . . . 32 ASN N . 32 ASN H 27343 1 31 DNH . 1 1 45 45 TYR N N 15 . . 1 1 45 45 TYR H H 1 . -22.5 . . 0.8 . . . . 33 TYR N . 33 TYR H 27343 1 32 DNH . 1 1 46 46 ALA N N 15 . . 1 1 46 46 ALA H H 1 . -17.2 . . 0.2 . . . . 34 ALA N . 34 ALA H 27343 1 33 DNH . 1 1 47 47 ASN N N 15 . . 1 1 47 47 ASN H H 1 . -13.1 . . 0.3 . . . . 35 ASN N . 35 ASN H 27343 1 34 DNH . 1 1 48 48 ASP N N 15 . . 1 1 48 48 ASP H H 1 . -21.5 . . 0.3 . . . . 36 ASP N . 36 ASP H 27343 1 35 DNH . 1 1 49 49 ASN N N 15 . . 1 1 49 49 ASN H H 1 . -20.3 . . 0.4 . . . . 37 ASN N . 37 ASN H 27343 1 36 DNH . 1 1 50 50 GLY N N 15 . . 1 1 50 50 GLY H H 1 . 22.6 . . 0.2 . . . . 38 GLY N . 38 GLY H 27343 1 37 DNH . 1 1 51 51 VAL N N 15 . . 1 1 51 51 VAL H H 1 . -0.9 . . 0.2 . . . . 39 VAL N . 39 VAL H 27343 1 38 DNH . 1 1 52 52 TYR N N 15 . . 1 1 52 52 TYR H H 1 . 10.3 . . 0.1 . . . . 40 TYR N . 40 TYR H 27343 1 39 DNH . 1 1 53 53 GLY N N 15 . . 1 1 53 53 GLY H H 1 . 10.9 . . 0.1 . . . . 41 GLY N . 41 GLY H 27343 1 40 DNH . 1 1 54 54 VAL N N 15 . . 1 1 54 54 VAL H H 1 . 29.2 . . 0.3 . . . . 42 VAL N . 42 VAL H 27343 1 41 DNH . 1 1 55 55 TRP N N 15 . . 1 1 55 55 TRP H H 1 . 25.8 . . 0.3 . . . . 43 TRP N . 43 TRP H 27343 1 42 DNH . 1 1 56 56 THR N N 15 . . 1 1 56 56 THR H H 1 . 0.1 . . 0.2 . . . . 44 THR N . 44 THR H 27343 1 43 DNH . 1 1 57 57 TYR N N 15 . . 1 1 57 57 TYR H H 1 . -4.3 . . 0.4 . . . . 45 TYR N . 45 TYR H 27343 1 44 DNH . 1 1 58 58 ASP N N 15 . . 1 1 58 58 ASP H H 1 . -15.9 . . 0.4 . . . . 46 ASP N . 46 ASP H 27343 1 45 DNH . 1 1 60 60 ALA N N 15 . . 1 1 60 60 ALA H H 1 . -11.5 . . 0.2 . . . . 48 ALA N . 48 ALA H 27343 1 46 DNH . 1 1 61 61 THR N N 15 . . 1 1 61 61 THR H H 1 . -9.2 . . 0.2 . . . . 49 THR N . 49 THR H 27343 1 47 DNH . 1 1 62 62 GLY N N 15 . . 1 1 62 62 GLY H H 1 . -12.7 . . 0.2 . . . . 50 GLY N . 50 GLY H 27343 1 48 DNH . 1 1 63 63 THR N N 15 . . 1 1 63 63 THR H H 1 . -14.7 . . 0.3 . . . . 51 THR N . 51 THR H 27343 1 49 DNH . 1 1 66 66 VAL N N 15 . . 1 1 66 66 VAL H H 1 . 10.3 . . 0.2 . . . . 54 VAL N . 54 VAL H 27343 1 50 DNH . 1 1 67 67 THR N N 15 . . 1 1 67 67 THR H H 1 . 15.0 . . 0.2 . . . . 55 THR N . 55 THR H 27343 1 51 DNH . 1 1 68 68 GLU N N 15 . . 1 1 68 68 GLU H H 1 . 20.1 . . 0.2 . . . . 56 GLU N . 56 GLU H 27343 1 stop_ save_