data_27344 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27344 _Entry.Title ; Backbone 1H, 13C, 15N Chemical Shift Assignments of GA Seq5 ; _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 . . . . 27344 2 John Louis . M. . . 27344 3 James Baber . L. . . 27344 4 Robert Best . B. . . 27344 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 1 27344 assigned_chemical_shifts 1 27344 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 27344 '15N chemical shifts' 57 27344 '1H chemical shifts' 199 27344 'residual dipolar couplings' 33 27344 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' 27344 1 . . 2018-03-08 2017-12-19 original author 'original release' 27344 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27343 'GB1 Seq2 monomer' 27344 BMRB 27345 'SH3 Seq3 monomer' 27344 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27344 _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 . . . . 27344 1 2 John Louis . M. . . 27344 1 3 James Baber . L. . . 27344 1 4 A. Aniana . . . . 27344 1 5 Robert Best . B. . . 27344 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27344 _Assembly.ID 1 _Assembly.Name 'GA Seq5 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 'GA Seq5 monomer' 1 $GA_Seq5 A . yes native no no . . . 27344 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GA_Seq5 _Entity.Sf_category entity _Entity.Sf_framecode GA_Seq5 _Entity.Entry_ID 27344 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GA_Seq5 _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 ; GSSHHHHHHSSGMESAKAAE LAEAKKAALDEFEKYGVSDY FKKLVENAKTVDGVWALQAQ VVESLPTE ; _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 . 27344 1 2 -10 SER . 27344 1 3 -9 SER . 27344 1 4 -8 HIS . 27344 1 5 -7 HIS . 27344 1 6 -6 HIS . 27344 1 7 -5 HIS . 27344 1 8 -4 HIS . 27344 1 9 -3 HIS . 27344 1 10 -2 SER . 27344 1 11 -1 SER . 27344 1 12 0 GLY . 27344 1 13 1 MET . 27344 1 14 2 GLU . 27344 1 15 3 SER . 27344 1 16 4 ALA . 27344 1 17 5 LYS . 27344 1 18 6 ALA . 27344 1 19 7 ALA . 27344 1 20 8 GLU . 27344 1 21 9 LEU . 27344 1 22 10 ALA . 27344 1 23 11 GLU . 27344 1 24 12 ALA . 27344 1 25 13 LYS . 27344 1 26 14 LYS . 27344 1 27 15 ALA . 27344 1 28 16 ALA . 27344 1 29 17 LEU . 27344 1 30 18 ASP . 27344 1 31 19 GLU . 27344 1 32 20 PHE . 27344 1 33 21 GLU . 27344 1 34 22 LYS . 27344 1 35 23 TYR . 27344 1 36 24 GLY . 27344 1 37 25 VAL . 27344 1 38 26 SER . 27344 1 39 27 ASP . 27344 1 40 28 TYR . 27344 1 41 29 PHE . 27344 1 42 30 LYS . 27344 1 43 31 LYS . 27344 1 44 32 LEU . 27344 1 45 33 VAL . 27344 1 46 34 GLU . 27344 1 47 35 ASN . 27344 1 48 36 ALA . 27344 1 49 37 LYS . 27344 1 50 38 THR . 27344 1 51 39 VAL . 27344 1 52 40 ASP . 27344 1 53 41 GLY . 27344 1 54 42 VAL . 27344 1 55 43 TRP . 27344 1 56 44 ALA . 27344 1 57 45 LEU . 27344 1 58 46 GLN . 27344 1 59 47 ALA . 27344 1 60 48 GLN . 27344 1 61 49 VAL . 27344 1 62 50 VAL . 27344 1 63 51 GLU . 27344 1 64 52 SER . 27344 1 65 53 LEU . 27344 1 66 54 PRO . 27344 1 67 55 THR . 27344 1 68 56 GLU . 27344 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 27344 1 . SER 2 2 27344 1 . SER 3 3 27344 1 . HIS 4 4 27344 1 . HIS 5 5 27344 1 . HIS 6 6 27344 1 . HIS 7 7 27344 1 . HIS 8 8 27344 1 . HIS 9 9 27344 1 . SER 10 10 27344 1 . SER 11 11 27344 1 . GLY 12 12 27344 1 . MET 13 13 27344 1 . GLU 14 14 27344 1 . SER 15 15 27344 1 . ALA 16 16 27344 1 . LYS 17 17 27344 1 . ALA 18 18 27344 1 . ALA 19 19 27344 1 . GLU 20 20 27344 1 . LEU 21 21 27344 1 . ALA 22 22 27344 1 . GLU 23 23 27344 1 . ALA 24 24 27344 1 . LYS 25 25 27344 1 . LYS 26 26 27344 1 . ALA 27 27 27344 1 . ALA 28 28 27344 1 . LEU 29 29 27344 1 . ASP 30 30 27344 1 . GLU 31 31 27344 1 . PHE 32 32 27344 1 . GLU 33 33 27344 1 . LYS 34 34 27344 1 . TYR 35 35 27344 1 . GLY 36 36 27344 1 . VAL 37 37 27344 1 . SER 38 38 27344 1 . ASP 39 39 27344 1 . TYR 40 40 27344 1 . PHE 41 41 27344 1 . LYS 42 42 27344 1 . LYS 43 43 27344 1 . LEU 44 44 27344 1 . VAL 45 45 27344 1 . GLU 46 46 27344 1 . ASN 47 47 27344 1 . ALA 48 48 27344 1 . LYS 49 49 27344 1 . THR 50 50 27344 1 . VAL 51 51 27344 1 . ASP 52 52 27344 1 . GLY 53 53 27344 1 . VAL 54 54 27344 1 . TRP 55 55 27344 1 . ALA 56 56 27344 1 . LEU 57 57 27344 1 . GLN 58 58 27344 1 . ALA 59 59 27344 1 . GLN 60 60 27344 1 . VAL 61 61 27344 1 . VAL 62 62 27344 1 . GLU 63 63 27344 1 . SER 64 64 27344 1 . LEU 65 65 27344 1 . PRO 66 66 27344 1 . THR 67 67 27344 1 . GLU 68 68 27344 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 27344 _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 $GA_Seq5 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 27344 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 27344 _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 $GA_Seq5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . na . . . 27344 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27344 _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 'GA Seq5' '[U-99% 13C; U-99% 15N]' . . 1 $GA_Seq5 . . 0.67 . . mM . . . . 27344 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27344 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27344 _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 'GA Seq5' '[U-99% 13C; U-99% 15N]' . . 1 $GA_Seq5 . . 0.67 . . mM . . . . 27344 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27344 2 3 'pf1 phage' 'natural abundance' . . . . . . 13 . . mg/mL . . . . 27344 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 27344 _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 27344 1 pH 7 . pH 27344 1 pressure 2 . atm 27344 1 temperature 298 . K 27344 1 stop_ save_ ############################ # Computer software used # ############################ save_ccpnmr _Software.Sf_category software _Software.Sf_framecode ccpnmr _Software.Entry_ID 27344 _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 . . 27344 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27344 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27344 _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' . . 27344 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27344 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 27344 _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 27344 _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 . . . 27344 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 27344 _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 . . . . . . . . . . . . . . . . 27344 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27344 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27344 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27344 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27344 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27344 1 7 '2D 1H-15N HSQC IPAP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27344 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27344 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 27344 _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 . . . . . 27344 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27344 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27344 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 27344 _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' . . . 27344 1 2 '3D CBCA(CO)NH' . . . 27344 1 3 '3D HNCACB' . . . 27344 1 5 '3D HBHA(CO)NH' . . . 27344 1 8 '3D HNCO' . . . 27344 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 10 10 SER HA H 1 4.472 0.000 . 1 . . . . . -2 SER HA . 27344 1 2 . 1 1 10 10 SER HB2 H 1 3.862 0.000 . 1 . . . . . -2 SER HB2 . 27344 1 3 . 1 1 10 10 SER CA C 13 58.543 0.000 . 1 . . . . . -2 SER CA . 27344 1 4 . 1 1 10 10 SER CB C 13 63.842 0.000 . 1 . . . . . -2 SER CB . 27344 1 5 . 1 1 11 11 SER H H 1 8.588 0.003 . 1 . . . . . -1 SER H . 27344 1 6 . 1 1 11 11 SER HA H 1 4.460 0.000 . 1 . . . . . -1 SER HA . 27344 1 7 . 1 1 11 11 SER HB2 H 1 3.922 0.000 . 1 . . . . . -1 SER HB2 . 27344 1 8 . 1 1 11 11 SER CA C 13 58.952 0.011 . 1 . . . . . -1 SER CA . 27344 1 9 . 1 1 11 11 SER CB C 13 63.871 0.009 . 1 . . . . . -1 SER CB . 27344 1 10 . 1 1 11 11 SER N N 15 118.401 0.052 . 1 . . . . . -1 SER N . 27344 1 11 . 1 1 12 12 GLY H H 1 8.550 0.003 . 1 . . . . . 0 GLY H . 27344 1 12 . 1 1 12 12 GLY HA2 H 1 4.001 0.000 . 1 . . . . . 0 GLY HA2 . 27344 1 13 . 1 1 12 12 GLY CA C 13 45.665 0.011 . 1 . . . . . 0 GLY CA . 27344 1 14 . 1 1 12 12 GLY N N 15 110.928 0.010 . 1 . . . . . 0 GLY N . 27344 1 15 . 1 1 13 13 MET H H 1 8.234 0.001 . 1 . . . . . 1 MET H . 27344 1 16 . 1 1 13 13 MET HA H 1 4.451 0.000 . 1 . . . . . 1 MET HA . 27344 1 17 . 1 1 13 13 MET HB2 H 1 2.075 0.000 . 1 . . . . . 1 MET HB2 . 27344 1 18 . 1 1 13 13 MET CA C 13 56.179 0.021 . 1 . . . . . 1 MET CA . 27344 1 19 . 1 1 13 13 MET CB C 13 32.723 0.065 . 1 . . . . . 1 MET CB . 27344 1 20 . 1 1 13 13 MET N N 15 120.051 0.010 . 1 . . . . . 1 MET N . 27344 1 21 . 1 1 14 14 GLU H H 1 8.676 0.000 . 1 . . . . . 2 GLU H . 27344 1 22 . 1 1 14 14 GLU HA H 1 4.165 0.000 . 1 . . . . . 2 GLU HA . 27344 1 23 . 1 1 14 14 GLU HB2 H 1 2.060 0.000 . 1 . . . . . 2 GLU HB2 . 27344 1 24 . 1 1 14 14 GLU CA C 13 58.371 0.031 . 1 . . . . . 2 GLU CA . 27344 1 25 . 1 1 14 14 GLU CB C 13 29.571 0.003 . 1 . . . . . 2 GLU CB . 27344 1 26 . 1 1 14 14 GLU N N 15 121.906 0.009 . 1 . . . . . 2 GLU N . 27344 1 27 . 1 1 15 15 SER H H 1 8.392 0.001 . 1 . . . . . 3 SER H . 27344 1 28 . 1 1 15 15 SER HA H 1 4.327 0.000 . 1 . . . . . 3 SER HA . 27344 1 29 . 1 1 15 15 SER HB2 H 1 3.937 0.000 . 1 . . . . . 3 SER HB2 . 27344 1 30 . 1 1 15 15 SER CA C 13 59.901 0.007 . 1 . . . . . 3 SER CA . 27344 1 31 . 1 1 15 15 SER CB C 13 63.133 0.004 . 1 . . . . . 3 SER CB . 27344 1 32 . 1 1 15 15 SER N N 15 116.301 0.011 . 1 . . . . . 3 SER N . 27344 1 33 . 1 1 16 16 ALA H H 1 8.223 0.002 . 1 . . . . . 4 ALA H . 27344 1 34 . 1 1 16 16 ALA HA H 1 4.287 0.000 . 1 . . . . . 4 ALA HA . 27344 1 35 . 1 1 16 16 ALA HB1 H 1 1.472 0.000 . 1 . . . . . 4 ALA HB1 . 27344 1 36 . 1 1 16 16 ALA HB2 H 1 1.472 0.000 . 1 . . . . . 4 ALA HB2 . 27344 1 37 . 1 1 16 16 ALA HB3 H 1 1.472 0.000 . 1 . . . . . 4 ALA HB3 . 27344 1 38 . 1 1 16 16 ALA CA C 13 54.288 0.001 . 1 . . . . . 4 ALA CA . 27344 1 39 . 1 1 16 16 ALA CB C 13 18.549 0.017 . 1 . . . . . 4 ALA CB . 27344 1 40 . 1 1 16 16 ALA N N 15 126.098 0.017 . 1 . . . . . 4 ALA N . 27344 1 41 . 1 1 17 17 LYS H H 1 8.093 0.001 . 1 . . . . . 5 LYS H . 27344 1 42 . 1 1 17 17 LYS HB2 H 1 1.886 0.000 . 1 . . . . . 5 LYS HB2 . 27344 1 43 . 1 1 17 17 LYS CA C 13 58.199 0.037 . 1 . . . . . 5 LYS CA . 27344 1 44 . 1 1 17 17 LYS CB C 13 32.192 0.004 . 1 . . . . . 5 LYS CB . 27344 1 45 . 1 1 17 17 LYS N N 15 119.169 0.009 . 1 . . . . . 5 LYS N . 27344 1 46 . 1 1 18 18 ALA H H 1 8.139 0.001 . 1 . . . . . 6 ALA H . 27344 1 47 . 1 1 18 18 ALA HA H 1 4.175 0.000 . 1 . . . . . 6 ALA HA . 27344 1 48 . 1 1 18 18 ALA HB1 H 1 1.481 0.000 . 1 . . . . . 6 ALA HB1 . 27344 1 49 . 1 1 18 18 ALA HB2 H 1 1.481 0.000 . 1 . . . . . 6 ALA HB2 . 27344 1 50 . 1 1 18 18 ALA HB3 H 1 1.481 0.000 . 1 . . . . . 6 ALA HB3 . 27344 1 51 . 1 1 18 18 ALA CA C 13 54.823 0.043 . 1 . . . . . 6 ALA CA . 27344 1 52 . 1 1 18 18 ALA CB C 13 18.117 0.040 . 1 . . . . . 6 ALA CB . 27344 1 53 . 1 1 18 18 ALA N N 15 123.341 0.015 . 1 . . . . . 6 ALA N . 27344 1 54 . 1 1 19 19 ALA H H 1 8.134 0.001 . 1 . . . . . 7 ALA H . 27344 1 55 . 1 1 19 19 ALA HA H 1 4.244 0.000 . 1 . . . . . 7 ALA HA . 27344 1 56 . 1 1 19 19 ALA HB1 H 1 1.501 0.000 . 1 . . . . . 7 ALA HB1 . 27344 1 57 . 1 1 19 19 ALA HB2 H 1 1.501 0.000 . 1 . . . . . 7 ALA HB2 . 27344 1 58 . 1 1 19 19 ALA HB3 H 1 1.501 0.000 . 1 . . . . . 7 ALA HB3 . 27344 1 59 . 1 1 19 19 ALA CA C 13 54.726 0.056 . 1 . . . . . 7 ALA CA . 27344 1 60 . 1 1 19 19 ALA CB C 13 18.170 0.001 . 1 . . . . . 7 ALA CB . 27344 1 61 . 1 1 19 19 ALA N N 15 122.890 0.060 . 1 . . . . . 7 ALA N . 27344 1 62 . 1 1 20 20 GLU H H 1 8.122 0.001 . 1 . . . . . 8 GLU H . 27344 1 63 . 1 1 20 20 GLU HA H 1 4.079 0.000 . 1 . . . . . 8 GLU HA . 27344 1 64 . 1 1 20 20 GLU HB2 H 1 2.111 0.000 . 1 . . . . . 8 GLU HB2 . 27344 1 65 . 1 1 20 20 GLU CA C 13 58.981 0.022 . 1 . . . . . 8 GLU CA . 27344 1 66 . 1 1 20 20 GLU CB C 13 29.865 0.001 . 1 . . . . . 8 GLU CB . 27344 1 67 . 1 1 20 20 GLU N N 15 119.449 0.017 . 1 . . . . . 8 GLU N . 27344 1 68 . 1 1 21 21 LEU H H 1 8.008 0.001 . 1 . . . . . 9 LEU H . 27344 1 69 . 1 1 21 21 LEU HA H 1 3.955 0.000 . 1 . . . . . 9 LEU HA . 27344 1 70 . 1 1 21 21 LEU HB2 H 1 1.955 0.000 . 2 . . . . . 9 LEU HB2 . 27344 1 71 . 1 1 21 21 LEU HB3 H 1 1.456 0.000 . 2 . . . . . 9 LEU HB3 . 27344 1 72 . 1 1 21 21 LEU CA C 13 57.937 0.015 . 1 . . . . . 9 LEU CA . 27344 1 73 . 1 1 21 21 LEU CB C 13 41.493 0.002 . 1 . . . . . 9 LEU CB . 27344 1 74 . 1 1 21 21 LEU N N 15 121.640 0.008 . 1 . . . . . 9 LEU N . 27344 1 75 . 1 1 22 22 ALA H H 1 8.039 0.001 . 1 . . . . . 10 ALA H . 27344 1 76 . 1 1 22 22 ALA HA H 1 4.012 0.000 . 1 . . . . . 10 ALA HA . 27344 1 77 . 1 1 22 22 ALA HB1 H 1 1.510 0.000 . 1 . . . . . 10 ALA HB1 . 27344 1 78 . 1 1 22 22 ALA HB2 H 1 1.510 0.000 . 1 . . . . . 10 ALA HB2 . 27344 1 79 . 1 1 22 22 ALA HB3 H 1 1.510 0.000 . 1 . . . . . 10 ALA HB3 . 27344 1 80 . 1 1 22 22 ALA CA C 13 55.479 0.005 . 1 . . . . . 10 ALA CA . 27344 1 81 . 1 1 22 22 ALA CB C 13 17.922 0.001 . 1 . . . . . 10 ALA CB . 27344 1 82 . 1 1 22 22 ALA N N 15 120.880 0.016 . 1 . . . . . 10 ALA N . 27344 1 83 . 1 1 23 23 GLU H H 1 8.158 0.002 . 1 . . . . . 11 GLU H . 27344 1 84 . 1 1 23 23 GLU HA H 1 4.064 0.000 . 1 . . . . . 11 GLU HA . 27344 1 85 . 1 1 23 23 GLU HB2 H 1 2.130 0.000 . 1 . . . . . 11 GLU HB2 . 27344 1 86 . 1 1 23 23 GLU CA C 13 59.198 0.025 . 1 . . . . . 11 GLU CA . 27344 1 87 . 1 1 23 23 GLU CB C 13 29.487 0.054 . 1 . . . . . 11 GLU CB . 27344 1 88 . 1 1 23 23 GLU N N 15 118.577 0.009 . 1 . . . . . 11 GLU N . 27344 1 89 . 1 1 24 24 ALA H H 1 8.100 0.002 . 1 . . . . . 12 ALA H . 27344 1 90 . 1 1 24 24 ALA HA H 1 4.296 0.000 . 1 . . . . . 12 ALA HA . 27344 1 91 . 1 1 24 24 ALA HB1 H 1 1.437 0.000 . 1 . . . . . 12 ALA HB1 . 27344 1 92 . 1 1 24 24 ALA HB2 H 1 1.437 0.000 . 1 . . . . . 12 ALA HB2 . 27344 1 93 . 1 1 24 24 ALA HB3 H 1 1.437 0.000 . 1 . . . . . 12 ALA HB3 . 27344 1 94 . 1 1 24 24 ALA CA C 13 55.061 0.011 . 1 . . . . . 12 ALA CA . 27344 1 95 . 1 1 24 24 ALA CB C 13 18.135 0.013 . 1 . . . . . 12 ALA CB . 27344 1 96 . 1 1 24 24 ALA N N 15 123.401 0.013 . 1 . . . . . 12 ALA N . 27344 1 97 . 1 1 25 25 LYS H H 1 8.431 0.001 . 1 . . . . . 13 LYS H . 27344 1 98 . 1 1 25 25 LYS HA H 1 3.573 0.000 . 1 . . . . . 13 LYS HA . 27344 1 99 . 1 1 25 25 LYS HB2 H 1 1.856 0.000 . 2 . . . . . 13 LYS HB2 . 27344 1 100 . 1 1 25 25 LYS HB3 H 1 1.625 0.000 . 2 . . . . . 13 LYS HB3 . 27344 1 101 . 1 1 25 25 LYS CA C 13 60.743 0.019 . 1 . . . . . 13 LYS CA . 27344 1 102 . 1 1 25 25 LYS CB C 13 33.345 0.006 . 1 . . . . . 13 LYS CB . 27344 1 103 . 1 1 25 25 LYS N N 15 117.989 0.009 . 1 . . . . . 13 LYS N . 27344 1 104 . 1 1 26 26 LYS H H 1 7.734 0.002 . 1 . . . . . 14 LYS H . 27344 1 105 . 1 1 26 26 LYS HA H 1 3.880 0.000 . 1 . . . . . 14 LYS HA . 27344 1 106 . 1 1 26 26 LYS HB2 H 1 1.897 0.000 . 1 . . . . . 14 LYS HB2 . 27344 1 107 . 1 1 26 26 LYS CA C 13 59.482 0.004 . 1 . . . . . 14 LYS CA . 27344 1 108 . 1 1 26 26 LYS CB C 13 32.363 0.002 . 1 . . . . . 14 LYS CB . 27344 1 109 . 1 1 26 26 LYS N N 15 118.461 0.008 . 1 . . . . . 14 LYS N . 27344 1 110 . 1 1 27 27 ALA H H 1 7.895 0.001 . 1 . . . . . 15 ALA H . 27344 1 111 . 1 1 27 27 ALA HA H 1 4.172 0.000 . 1 . . . . . 15 ALA HA . 27344 1 112 . 1 1 27 27 ALA HB1 H 1 1.577 0.000 . 1 . . . . . 15 ALA HB1 . 27344 1 113 . 1 1 27 27 ALA HB2 H 1 1.577 0.000 . 1 . . . . . 15 ALA HB2 . 27344 1 114 . 1 1 27 27 ALA HB3 H 1 1.577 0.000 . 1 . . . . . 15 ALA HB3 . 27344 1 115 . 1 1 27 27 ALA CA C 13 54.964 0.028 . 1 . . . . . 15 ALA CA . 27344 1 116 . 1 1 27 27 ALA CB C 13 18.058 0.004 . 1 . . . . . 15 ALA CB . 27344 1 117 . 1 1 27 27 ALA N N 15 120.074 0.006 . 1 . . . . . 15 ALA N . 27344 1 118 . 1 1 28 28 ALA H H 1 7.845 0.001 . 1 . . . . . 16 ALA H . 27344 1 119 . 1 1 28 28 ALA HA H 1 3.848 0.000 . 1 . . . . . 16 ALA HA . 27344 1 120 . 1 1 28 28 ALA HB1 H 1 0.922 0.000 . 1 . . . . . 16 ALA HB1 . 27344 1 121 . 1 1 28 28 ALA HB2 H 1 0.922 0.000 . 1 . . . . . 16 ALA HB2 . 27344 1 122 . 1 1 28 28 ALA HB3 H 1 0.922 0.000 . 1 . . . . . 16 ALA HB3 . 27344 1 123 . 1 1 28 28 ALA CA C 13 54.976 0.022 . 1 . . . . . 16 ALA CA . 27344 1 124 . 1 1 28 28 ALA CB C 13 18.409 0.032 . 1 . . . . . 16 ALA CB . 27344 1 125 . 1 1 28 28 ALA N N 15 120.688 0.005 . 1 . . . . . 16 ALA N . 27344 1 126 . 1 1 29 29 LEU H H 1 8.473 0.001 . 1 . . . . . 17 LEU H . 27344 1 127 . 1 1 29 29 LEU HA H 1 3.759 0.000 . 1 . . . . . 17 LEU HA . 27344 1 128 . 1 1 29 29 LEU HB2 H 1 1.897 0.000 . 2 . . . . . 17 LEU HB2 . 27344 1 129 . 1 1 29 29 LEU HB3 H 1 1.506 0.000 . 2 . . . . . 17 LEU HB3 . 27344 1 130 . 1 1 29 29 LEU CA C 13 58.348 0.038 . 1 . . . . . 17 LEU CA . 27344 1 131 . 1 1 29 29 LEU CB C 13 40.715 0.003 . 1 . . . . . 17 LEU CB . 27344 1 132 . 1 1 29 29 LEU N N 15 117.429 0.010 . 1 . . . . . 17 LEU N . 27344 1 133 . 1 1 30 30 ASP H H 1 8.367 0.001 . 1 . . . . . 18 ASP H . 27344 1 134 . 1 1 30 30 ASP HA H 1 4.425 0.000 . 1 . . . . . 18 ASP HA . 27344 1 135 . 1 1 30 30 ASP HB2 H 1 2.822 0.000 . 2 . . . . . 18 ASP HB2 . 27344 1 136 . 1 1 30 30 ASP HB3 H 1 2.627 0.000 . 2 . . . . . 18 ASP HB3 . 27344 1 137 . 1 1 30 30 ASP CA C 13 57.531 0.004 . 1 . . . . . 18 ASP CA . 27344 1 138 . 1 1 30 30 ASP CB C 13 40.242 0.028 . 1 . . . . . 18 ASP CB . 27344 1 139 . 1 1 30 30 ASP N N 15 120.662 0.011 . 1 . . . . . 18 ASP N . 27344 1 140 . 1 1 31 31 GLU H H 1 7.627 0.001 . 1 . . . . . 19 GLU H . 27344 1 141 . 1 1 31 31 GLU HA H 1 4.090 0.000 . 1 . . . . . 19 GLU HA . 27344 1 142 . 1 1 31 31 GLU HB2 H 1 2.230 0.000 . 1 . . . . . 19 GLU HB2 . 27344 1 143 . 1 1 31 31 GLU CA C 13 59.474 0.002 . 1 . . . . . 19 GLU CA . 27344 1 144 . 1 1 31 31 GLU CB C 13 29.432 0.003 . 1 . . . . . 19 GLU CB . 27344 1 145 . 1 1 31 31 GLU N N 15 121.555 0.009 . 1 . . . . . 19 GLU N . 27344 1 146 . 1 1 32 32 PHE H H 1 9.060 0.001 . 1 . . . . . 20 PHE H . 27344 1 147 . 1 1 32 32 PHE HA H 1 4.491 0.000 . 1 . . . . . 20 PHE HA . 27344 1 148 . 1 1 32 32 PHE HB2 H 1 3.571 0.000 . 2 . . . . . 20 PHE HB2 . 27344 1 149 . 1 1 32 32 PHE HB3 H 1 3.067 0.000 . 2 . . . . . 20 PHE HB3 . 27344 1 150 . 1 1 32 32 PHE CA C 13 57.652 0.001 . 1 . . . . . 20 PHE CA . 27344 1 151 . 1 1 32 32 PHE CB C 13 36.768 0.006 . 1 . . . . . 20 PHE CB . 27344 1 152 . 1 1 32 32 PHE N N 15 118.700 0.006 . 1 . . . . . 20 PHE N . 27344 1 153 . 1 1 33 33 GLU H H 1 8.419 0.001 . 1 . . . . . 21 GLU H . 27344 1 154 . 1 1 33 33 GLU HA H 1 4.260 0.000 . 1 . . . . . 21 GLU HA . 27344 1 155 . 1 1 33 33 GLU HB2 H 1 2.192 0.000 . 1 . . . . . 21 GLU HB2 . 27344 1 156 . 1 1 33 33 GLU CA C 13 58.992 0.019 . 1 . . . . . 21 GLU CA . 27344 1 157 . 1 1 33 33 GLU CB C 13 29.431 0.006 . 1 . . . . . 21 GLU CB . 27344 1 158 . 1 1 33 33 GLU N N 15 120.291 0.008 . 1 . . . . . 21 GLU N . 27344 1 159 . 1 1 34 34 LYS H H 1 7.656 0.001 . 1 . . . . . 22 LYS H . 27344 1 160 . 1 1 34 34 LYS HA H 1 3.982 0.000 . 1 . . . . . 22 LYS HA . 27344 1 161 . 1 1 34 34 LYS HB2 H 1 1.747 0.000 . 1 . . . . . 22 LYS HB2 . 27344 1 162 . 1 1 34 34 LYS CA C 13 59.184 0.014 . 1 . . . . . 22 LYS CA . 27344 1 163 . 1 1 34 34 LYS CB C 13 32.138 0.006 . 1 . . . . . 22 LYS CB . 27344 1 164 . 1 1 34 34 LYS N N 15 120.302 0.008 . 1 . . . . . 22 LYS N . 27344 1 165 . 1 1 35 35 TYR H H 1 7.739 0.001 . 1 . . . . . 23 TYR H . 27344 1 166 . 1 1 35 35 TYR HA H 1 4.696 0.000 . 1 . . . . . 23 TYR HA . 27344 1 167 . 1 1 35 35 TYR HB2 H 1 3.388 0.000 . 2 . . . . . 23 TYR HB2 . 27344 1 168 . 1 1 35 35 TYR HB3 H 1 2.690 0.000 . 2 . . . . . 23 TYR HB3 . 27344 1 169 . 1 1 35 35 TYR CA C 13 57.762 0.005 . 1 . . . . . 23 TYR CA . 27344 1 170 . 1 1 35 35 TYR CB C 13 39.425 0.003 . 1 . . . . . 23 TYR CB . 27344 1 171 . 1 1 35 35 TYR N N 15 114.609 0.009 . 1 . . . . . 23 TYR N . 27344 1 172 . 1 1 36 36 GLY H H 1 7.831 0.001 . 1 . . . . . 24 GLY H . 27344 1 173 . 1 1 36 36 GLY HA2 H 1 3.997 0.000 . 1 . . . . . 24 GLY HA2 . 27344 1 174 . 1 1 36 36 GLY CA C 13 46.965 0.009 . 1 . . . . . 24 GLY CA . 27344 1 175 . 1 1 36 36 GLY N N 15 109.330 0.011 . 1 . . . . . 24 GLY N . 27344 1 176 . 1 1 37 37 VAL H H 1 7.753 0.001 . 1 . . . . . 25 VAL H . 27344 1 177 . 1 1 37 37 VAL HA H 1 3.918 0.000 . 1 . . . . . 25 VAL HA . 27344 1 178 . 1 1 37 37 VAL HB H 1 1.829 0.000 . 1 . . . . . 25 VAL HB . 27344 1 179 . 1 1 37 37 VAL CA C 13 62.441 0.028 . 1 . . . . . 25 VAL CA . 27344 1 180 . 1 1 37 37 VAL CB C 13 32.817 0.034 . 1 . . . . . 25 VAL CB . 27344 1 181 . 1 1 37 37 VAL N N 15 118.441 0.007 . 1 . . . . . 25 VAL N . 27344 1 182 . 1 1 38 38 SER H H 1 8.455 0.000 . 1 . . . . . 26 SER H . 27344 1 183 . 1 1 38 38 SER HA H 1 4.376 0.000 . 1 . . . . . 26 SER HA . 27344 1 184 . 1 1 38 38 SER HB2 H 1 4.108 0.000 . 1 . . . . . 26 SER HB2 . 27344 1 185 . 1 1 38 38 SER CA C 13 58.826 0.028 . 1 . . . . . 26 SER CA . 27344 1 186 . 1 1 38 38 SER CB C 13 64.762 0.001 . 1 . . . . . 26 SER CB . 27344 1 187 . 1 1 38 38 SER N N 15 119.735 0.009 . 1 . . . . . 26 SER N . 27344 1 188 . 1 1 39 39 ASP H H 1 8.809 0.000 . 1 . . . . . 27 ASP H . 27344 1 189 . 1 1 39 39 ASP HB2 H 1 2.684 0.000 . 1 . . . . . 27 ASP HB2 . 27344 1 190 . 1 1 39 39 ASP CA C 13 57.512 0.001 . 1 . . . . . 27 ASP CA . 27344 1 191 . 1 1 39 39 ASP CB C 13 40.784 0.007 . 1 . . . . . 27 ASP CB . 27344 1 192 . 1 1 39 39 ASP N N 15 121.967 0.005 . 1 . . . . . 27 ASP N . 27344 1 193 . 1 1 40 40 TYR H H 1 8.116 0.001 . 1 . . . . . 28 TYR H . 27344 1 194 . 1 1 40 40 TYR HA H 1 4.048 0.000 . 1 . . . . . 28 TYR HA . 27344 1 195 . 1 1 40 40 TYR HB2 H 1 3.063 0.000 . 2 . . . . . 28 TYR HB2 . 27344 1 196 . 1 1 40 40 TYR HB3 H 1 2.429 0.000 . 2 . . . . . 28 TYR HB3 . 27344 1 197 . 1 1 40 40 TYR CA C 13 61.240 0.005 . 1 . . . . . 28 TYR CA . 27344 1 198 . 1 1 40 40 TYR CB C 13 38.544 0.008 . 1 . . . . . 28 TYR CB . 27344 1 199 . 1 1 40 40 TYR N N 15 119.218 0.007 . 1 . . . . . 28 TYR N . 27344 1 200 . 1 1 41 41 PHE H H 1 7.236 0.001 . 1 . . . . . 29 PHE H . 27344 1 201 . 1 1 41 41 PHE HA H 1 4.091 0.000 . 1 . . . . . 29 PHE HA . 27344 1 202 . 1 1 41 41 PHE HB2 H 1 2.886 0.000 . 2 . . . . . 29 PHE HB2 . 27344 1 203 . 1 1 41 41 PHE HB3 H 1 2.675 0.000 . 2 . . . . . 29 PHE HB3 . 27344 1 204 . 1 1 41 41 PHE CA C 13 61.499 0.010 . 1 . . . . . 29 PHE CA . 27344 1 205 . 1 1 41 41 PHE CB C 13 39.409 0.021 . 1 . . . . . 29 PHE CB . 27344 1 206 . 1 1 41 41 PHE N N 15 115.745 0.005 . 1 . . . . . 29 PHE N . 27344 1 207 . 1 1 42 42 LYS H H 1 7.720 0.001 . 1 . . . . . 30 LYS H . 27344 1 208 . 1 1 42 42 LYS HA H 1 4.032 0.000 . 1 . . . . . 30 LYS HA . 27344 1 209 . 1 1 42 42 LYS HB2 H 1 2.074 0.000 . 1 . . . . . 30 LYS HB2 . 27344 1 210 . 1 1 42 42 LYS CA C 13 60.917 0.044 . 1 . . . . . 30 LYS CA . 27344 1 211 . 1 1 42 42 LYS CB C 13 32.214 0.011 . 1 . . . . . 30 LYS CB . 27344 1 212 . 1 1 42 42 LYS N N 15 119.247 0.030 . 1 . . . . . 30 LYS N . 27344 1 213 . 1 1 43 43 LYS H H 1 8.186 0.001 . 1 . . . . . 31 LYS H . 27344 1 214 . 1 1 43 43 LYS HA H 1 4.012 0.000 . 1 . . . . . 31 LYS HA . 27344 1 215 . 1 1 43 43 LYS HB2 H 1 1.777 0.000 . 1 . . . . . 31 LYS HB2 . 27344 1 216 . 1 1 43 43 LYS CA C 13 58.736 0.079 . 1 . . . . . 31 LYS CA . 27344 1 217 . 1 1 43 43 LYS CB C 13 31.633 0.024 . 1 . . . . . 31 LYS CB . 27344 1 218 . 1 1 43 43 LYS N N 15 118.304 0.020 . 1 . . . . . 31 LYS N . 27344 1 219 . 1 1 44 44 LEU H H 1 7.261 0.002 . 1 . . . . . 32 LEU H . 27344 1 220 . 1 1 44 44 LEU HA H 1 3.955 0.000 . 1 . . . . . 32 LEU HA . 27344 1 221 . 1 1 44 44 LEU HB2 H 1 1.956 0.000 . 2 . . . . . 32 LEU HB2 . 27344 1 222 . 1 1 44 44 LEU HB3 H 1 1.434 0.000 . 2 . . . . . 32 LEU HB3 . 27344 1 223 . 1 1 44 44 LEU CA C 13 57.917 0.020 . 1 . . . . . 32 LEU CA . 27344 1 224 . 1 1 44 44 LEU CB C 13 41.679 0.000 . 1 . . . . . 32 LEU CB . 27344 1 225 . 1 1 44 44 LEU N N 15 118.286 0.020 . 1 . . . . . 32 LEU N . 27344 1 226 . 1 1 45 45 VAL H H 1 7.723 0.001 . 1 . . . . . 33 VAL H . 27344 1 227 . 1 1 45 45 VAL HA H 1 3.496 0.000 . 1 . . . . . 33 VAL HA . 27344 1 228 . 1 1 45 45 VAL HB H 1 2.321 0.000 . 1 . . . . . 33 VAL HB . 27344 1 229 . 1 1 45 45 VAL CA C 13 67.003 0.026 . 1 . . . . . 33 VAL CA . 27344 1 230 . 1 1 45 45 VAL CB C 13 31.634 0.000 . 1 . . . . . 33 VAL CB . 27344 1 231 . 1 1 45 45 VAL N N 15 119.391 0.009 . 1 . . . . . 33 VAL N . 27344 1 232 . 1 1 46 46 GLU H H 1 8.139 0.002 . 1 . . . . . 34 GLU H . 27344 1 233 . 1 1 46 46 GLU HA H 1 3.848 0.000 . 1 . . . . . 34 GLU HA . 27344 1 234 . 1 1 46 46 GLU HB2 H 1 2.148 0.000 . 1 . . . . . 34 GLU HB2 . 27344 1 235 . 1 1 46 46 GLU CA C 13 59.698 0.004 . 1 . . . . . 34 GLU CA . 27344 1 236 . 1 1 46 46 GLU CB C 13 29.759 0.015 . 1 . . . . . 34 GLU CB . 27344 1 237 . 1 1 46 46 GLU N N 15 118.513 0.016 . 1 . . . . . 34 GLU N . 27344 1 238 . 1 1 47 47 ASN H H 1 7.607 0.002 . 1 . . . . . 35 ASN H . 27344 1 239 . 1 1 47 47 ASN HA H 1 4.676 0.000 . 1 . . . . . 35 ASN HA . 27344 1 240 . 1 1 47 47 ASN HB2 H 1 2.849 0.000 . 2 . . . . . 35 ASN HB2 . 27344 1 241 . 1 1 47 47 ASN HB3 H 1 2.610 0.000 . 2 . . . . . 35 ASN HB3 . 27344 1 242 . 1 1 47 47 ASN CA C 13 53.115 0.026 . 1 . . . . . 35 ASN CA . 27344 1 243 . 1 1 47 47 ASN CB C 13 39.611 0.002 . 1 . . . . . 35 ASN CB . 27344 1 244 . 1 1 47 47 ASN N N 15 114.018 0.022 . 1 . . . . . 35 ASN N . 27344 1 245 . 1 1 48 48 ALA H H 1 7.448 0.001 . 1 . . . . . 36 ALA H . 27344 1 246 . 1 1 48 48 ALA HA H 1 4.199 0.000 . 1 . . . . . 36 ALA HA . 27344 1 247 . 1 1 48 48 ALA HB1 H 1 1.416 0.000 . 1 . . . . . 36 ALA HB1 . 27344 1 248 . 1 1 48 48 ALA HB2 H 1 1.416 0.000 . 1 . . . . . 36 ALA HB2 . 27344 1 249 . 1 1 48 48 ALA HB3 H 1 1.416 0.000 . 1 . . . . . 36 ALA HB3 . 27344 1 250 . 1 1 48 48 ALA CA C 13 53.609 0.017 . 1 . . . . . 36 ALA CA . 27344 1 251 . 1 1 48 48 ALA CB C 13 19.191 0.004 . 1 . . . . . 36 ALA CB . 27344 1 252 . 1 1 48 48 ALA N N 15 124.999 0.012 . 1 . . . . . 36 ALA N . 27344 1 253 . 1 1 49 49 LYS H H 1 8.684 0.003 . 1 . . . . . 37 LYS H . 27344 1 254 . 1 1 49 49 LYS HA H 1 4.372 0.000 . 1 . . . . . 37 LYS HA . 27344 1 255 . 1 1 49 49 LYS HB2 H 1 2.004 0.000 . 2 . . . . . 37 LYS HB2 . 27344 1 256 . 1 1 49 49 LYS HB3 H 1 1.771 0.000 . 2 . . . . . 37 LYS HB3 . 27344 1 257 . 1 1 49 49 LYS CA C 13 56.369 0.005 . 1 . . . . . 37 LYS CA . 27344 1 258 . 1 1 49 49 LYS CB C 13 34.739 0.008 . 1 . . . . . 37 LYS CB . 27344 1 259 . 1 1 49 49 LYS N N 15 117.413 0.005 . 1 . . . . . 37 LYS N . 27344 1 260 . 1 1 50 50 THR H H 1 7.410 0.002 . 1 . . . . . 38 THR H . 27344 1 261 . 1 1 50 50 THR HA H 1 4.730 0.000 . 1 . . . . . 38 THR HA . 27344 1 262 . 1 1 50 50 THR HB H 1 4.463 0.000 . 1 . . . . . 38 THR HB . 27344 1 263 . 1 1 50 50 THR CA C 13 58.496 0.022 . 1 . . . . . 38 THR CA . 27344 1 264 . 1 1 50 50 THR CB C 13 72.722 0.003 . 1 . . . . . 38 THR CB . 27344 1 265 . 1 1 50 50 THR N N 15 106.245 0.028 . 1 . . . . . 38 THR N . 27344 1 266 . 1 1 51 51 VAL H H 1 8.914 0.001 . 1 . . . . . 39 VAL H . 27344 1 267 . 1 1 51 51 VAL HA H 1 3.106 0.000 . 1 . . . . . 39 VAL HA . 27344 1 268 . 1 1 51 51 VAL HB H 1 1.460 0.000 . 1 . . . . . 39 VAL HB . 27344 1 269 . 1 1 51 51 VAL CA C 13 66.378 0.020 . 1 . . . . . 39 VAL CA . 27344 1 270 . 1 1 51 51 VAL CB C 13 30.830 0.012 . 1 . . . . . 39 VAL CB . 27344 1 271 . 1 1 51 51 VAL N N 15 122.152 0.007 . 1 . . . . . 39 VAL N . 27344 1 272 . 1 1 52 52 ASP H H 1 8.067 0.001 . 1 . . . . . 40 ASP H . 27344 1 273 . 1 1 52 52 ASP HA H 1 4.243 0.000 . 1 . . . . . 40 ASP HA . 27344 1 274 . 1 1 52 52 ASP HB2 H 1 2.595 0.000 . 2 . . . . . 40 ASP HB2 . 27344 1 275 . 1 1 52 52 ASP HB3 H 1 2.526 0.000 . 2 . . . . . 40 ASP HB3 . 27344 1 276 . 1 1 52 52 ASP CA C 13 56.802 0.025 . 1 . . . . . 40 ASP CA . 27344 1 277 . 1 1 52 52 ASP CB C 13 40.049 0.005 . 1 . . . . . 40 ASP CB . 27344 1 278 . 1 1 52 52 ASP N N 15 116.948 0.017 . 1 . . . . . 40 ASP N . 27344 1 279 . 1 1 53 53 GLY H H 1 7.953 0.001 . 1 . . . . . 41 GLY H . 27344 1 280 . 1 1 53 53 GLY HA2 H 1 3.859 0.000 . 1 . . . . . 41 GLY HA2 . 27344 1 281 . 1 1 53 53 GLY CA C 13 46.527 0.009 . 1 . . . . . 41 GLY CA . 27344 1 282 . 1 1 53 53 GLY N N 15 108.754 0.011 . 1 . . . . . 41 GLY N . 27344 1 283 . 1 1 54 54 VAL H H 1 7.491 0.001 . 1 . . . . . 42 VAL H . 27344 1 284 . 1 1 54 54 VAL HA H 1 3.448 0.000 . 1 . . . . . 42 VAL HA . 27344 1 285 . 1 1 54 54 VAL HB H 1 2.055 0.000 . 1 . . . . . 42 VAL HB . 27344 1 286 . 1 1 54 54 VAL CA C 13 67.311 0.033 . 1 . . . . . 42 VAL CA . 27344 1 287 . 1 1 54 54 VAL CB C 13 31.142 0.023 . 1 . . . . . 42 VAL CB . 27344 1 288 . 1 1 54 54 VAL N N 15 123.129 0.011 . 1 . . . . . 42 VAL N . 27344 1 289 . 1 1 55 55 TRP H H 1 8.312 0.001 . 1 . . . . . 43 TRP H . 27344 1 290 . 1 1 55 55 TRP HA H 1 4.743 0.000 . 1 . . . . . 43 TRP HA . 27344 1 291 . 1 1 55 55 TRP HB2 H 1 3.304 0.000 . 1 . . . . . 43 TRP HB2 . 27344 1 292 . 1 1 55 55 TRP CA C 13 58.514 0.041 . 1 . . . . . 43 TRP CA . 27344 1 293 . 1 1 55 55 TRP CB C 13 28.789 0.011 . 1 . . . . . 43 TRP CB . 27344 1 294 . 1 1 55 55 TRP N N 15 119.224 0.015 . 1 . . . . . 43 TRP N . 27344 1 295 . 1 1 56 56 ALA H H 1 8.339 0.001 . 1 . . . . . 44 ALA H . 27344 1 296 . 1 1 56 56 ALA HA H 1 4.284 0.000 . 1 . . . . . 44 ALA HA . 27344 1 297 . 1 1 56 56 ALA HB1 H 1 1.568 0.000 . 1 . . . . . 44 ALA HB1 . 27344 1 298 . 1 1 56 56 ALA HB2 H 1 1.568 0.000 . 1 . . . . . 44 ALA HB2 . 27344 1 299 . 1 1 56 56 ALA HB3 H 1 1.568 0.000 . 1 . . . . . 44 ALA HB3 . 27344 1 300 . 1 1 56 56 ALA CA C 13 55.121 0.030 . 1 . . . . . 44 ALA CA . 27344 1 301 . 1 1 56 56 ALA CB C 13 18.186 0.007 . 1 . . . . . 44 ALA CB . 27344 1 302 . 1 1 56 56 ALA N N 15 121.826 0.008 . 1 . . . . . 44 ALA N . 27344 1 303 . 1 1 57 57 LEU H H 1 7.583 0.001 . 1 . . . . . 45 LEU H . 27344 1 304 . 1 1 57 57 LEU HA H 1 4.245 0.000 . 1 . . . . . 45 LEU HA . 27344 1 305 . 1 1 57 57 LEU HB2 H 1 2.169 0.000 . 2 . . . . . 45 LEU HB2 . 27344 1 306 . 1 1 57 57 LEU HB3 H 1 1.515 0.000 . 2 . . . . . 45 LEU HB3 . 27344 1 307 . 1 1 57 57 LEU CA C 13 57.813 0.028 . 1 . . . . . 45 LEU CA . 27344 1 308 . 1 1 57 57 LEU CB C 13 42.785 0.008 . 1 . . . . . 45 LEU CB . 27344 1 309 . 1 1 57 57 LEU N N 15 120.385 0.008 . 1 . . . . . 45 LEU N . 27344 1 310 . 1 1 58 58 GLN H H 1 8.597 0.001 . 1 . . . . . 46 GLN H . 27344 1 311 . 1 1 58 58 GLN HA H 1 4.106 0.000 . 1 . . . . . 46 GLN HA . 27344 1 312 . 1 1 58 58 GLN HB2 H 1 2.366 0.000 . 2 . . . . . 46 GLN HB2 . 27344 1 313 . 1 1 58 58 GLN HB3 H 1 2.217 0.000 . 2 . . . . . 46 GLN HB3 . 27344 1 314 . 1 1 58 58 GLN CA C 13 60.267 0.046 . 1 . . . . . 46 GLN CA . 27344 1 315 . 1 1 58 58 GLN CB C 13 29.516 0.006 . 1 . . . . . 46 GLN CB . 27344 1 316 . 1 1 58 58 GLN N N 15 118.538 0.012 . 1 . . . . . 46 GLN N . 27344 1 317 . 1 1 59 59 ALA H H 1 8.020 0.001 . 1 . . . . . 47 ALA H . 27344 1 318 . 1 1 59 59 ALA HA H 1 4.124 0.000 . 1 . . . . . 47 ALA HA . 27344 1 319 . 1 1 59 59 ALA HB1 H 1 1.456 0.000 . 1 . . . . . 47 ALA HB1 . 27344 1 320 . 1 1 59 59 ALA HB2 H 1 1.456 0.000 . 1 . . . . . 47 ALA HB2 . 27344 1 321 . 1 1 59 59 ALA HB3 H 1 1.456 0.000 . 1 . . . . . 47 ALA HB3 . 27344 1 322 . 1 1 59 59 ALA CA C 13 54.645 0.035 . 1 . . . . . 47 ALA CA . 27344 1 323 . 1 1 59 59 ALA CB C 13 18.140 0.010 . 1 . . . . . 47 ALA CB . 27344 1 324 . 1 1 59 59 ALA N N 15 119.378 0.007 . 1 . . . . . 47 ALA N . 27344 1 325 . 1 1 60 60 GLN H H 1 7.763 0.001 . 1 . . . . . 48 GLN H . 27344 1 326 . 1 1 60 60 GLN HA H 1 4.053 0.000 . 1 . . . . . 48 GLN HA . 27344 1 327 . 1 1 60 60 GLN HB2 H 1 2.227 0.000 . 1 . . . . . 48 GLN HB2 . 27344 1 328 . 1 1 60 60 GLN CA C 13 58.306 0.035 . 1 . . . . . 48 GLN CA . 27344 1 329 . 1 1 60 60 GLN CB C 13 28.996 0.003 . 1 . . . . . 48 GLN CB . 27344 1 330 . 1 1 60 60 GLN N N 15 116.986 0.011 . 1 . . . . . 48 GLN N . 27344 1 331 . 1 1 61 61 VAL H H 1 7.839 0.001 . 1 . . . . . 49 VAL H . 27344 1 332 . 1 1 61 61 VAL HA H 1 3.392 0.000 . 1 . . . . . 49 VAL HA . 27344 1 333 . 1 1 61 61 VAL HB H 1 1.863 0.000 . 1 . . . . . 49 VAL HB . 27344 1 334 . 1 1 61 61 VAL CA C 13 65.079 0.014 . 1 . . . . . 49 VAL CA . 27344 1 335 . 1 1 61 61 VAL CB C 13 31.831 0.010 . 1 . . . . . 49 VAL CB . 27344 1 336 . 1 1 61 61 VAL N N 15 118.206 0.004 . 1 . . . . . 49 VAL N . 27344 1 337 . 1 1 62 62 VAL H H 1 7.981 0.001 . 1 . . . . . 50 VAL H . 27344 1 338 . 1 1 62 62 VAL HA H 1 3.606 0.000 . 1 . . . . . 50 VAL HA . 27344 1 339 . 1 1 62 62 VAL HB H 1 2.094 0.000 . 1 . . . . . 50 VAL HB . 27344 1 340 . 1 1 62 62 VAL CA C 13 65.070 0.017 . 1 . . . . . 50 VAL CA . 27344 1 341 . 1 1 62 62 VAL CB C 13 31.983 0.000 . 1 . . . . . 50 VAL CB . 27344 1 342 . 1 1 62 62 VAL N N 15 118.790 0.012 . 1 . . . . . 50 VAL N . 27344 1 343 . 1 1 63 63 GLU H H 1 7.920 0.001 . 1 . . . . . 51 GLU H . 27344 1 344 . 1 1 63 63 GLU HA H 1 4.119 0.000 . 1 . . . . . 51 GLU HA . 27344 1 345 . 1 1 63 63 GLU HB2 H 1 2.036 0.000 . 1 . . . . . 51 GLU HB2 . 27344 1 346 . 1 1 63 63 GLU CA C 13 57.829 0.007 . 1 . . . . . 51 GLU CA . 27344 1 347 . 1 1 63 63 GLU CB C 13 29.619 0.007 . 1 . . . . . 51 GLU CB . 27344 1 348 . 1 1 63 63 GLU N N 15 119.829 0.017 . 1 . . . . . 51 GLU N . 27344 1 349 . 1 1 64 64 SER H H 1 7.643 0.001 . 1 . . . . . 52 SER H . 27344 1 350 . 1 1 64 64 SER HA H 1 4.460 0.000 . 1 . . . . . 52 SER HA . 27344 1 351 . 1 1 64 64 SER HB2 H 1 3.891 0.000 . 1 . . . . . 52 SER HB2 . 27344 1 352 . 1 1 64 64 SER CA C 13 58.344 0.002 . 1 . . . . . 52 SER CA . 27344 1 353 . 1 1 64 64 SER CB C 13 64.185 0.011 . 1 . . . . . 52 SER CB . 27344 1 354 . 1 1 64 64 SER N N 15 113.755 0.022 . 1 . . . . . 52 SER N . 27344 1 355 . 1 1 65 65 LEU H H 1 7.566 0.001 . 1 . . . . . 53 LEU H . 27344 1 356 . 1 1 65 65 LEU CA C 13 53.529 0.000 . 1 . . . . . 53 LEU CA . 27344 1 357 . 1 1 65 65 LEU CB C 13 41.049 0.000 . 1 . . . . . 53 LEU CB . 27344 1 358 . 1 1 65 65 LEU N N 15 124.697 0.013 . 1 . . . . . 53 LEU N . 27344 1 359 . 1 1 66 66 PRO HA H 1 4.527 0.000 . 1 . . . . . 54 PRO HA . 27344 1 360 . 1 1 66 66 PRO HB2 H 1 2.307 0.000 . 2 . . . . . 54 PRO HB2 . 27344 1 361 . 1 1 66 66 PRO HB3 H 1 1.974 0.000 . 2 . . . . . 54 PRO HB3 . 27344 1 362 . 1 1 66 66 PRO CA C 13 63.092 0.000 . 1 . . . . . 54 PRO CA . 27344 1 363 . 1 1 66 66 PRO CB C 13 32.083 0.000 . 1 . . . . . 54 PRO CB . 27344 1 364 . 1 1 67 67 THR H H 1 8.304 0.001 . 1 . . . . . 55 THR H . 27344 1 365 . 1 1 67 67 THR CA C 13 61.646 0.020 . 1 . . . . . 55 THR CA . 27344 1 366 . 1 1 67 67 THR CB C 13 69.998 0.004 . 1 . . . . . 55 THR CB . 27344 1 367 . 1 1 67 67 THR N N 15 114.349 0.003 . 1 . . . . . 55 THR N . 27344 1 368 . 1 1 68 68 GLU H H 1 7.936 0.000 . 1 . . . . . 56 GLU H . 27344 1 369 . 1 1 68 68 GLU CA C 13 57.970 0.000 . 1 . . . . . 56 GLU CA . 27344 1 370 . 1 1 68 68 GLU CB C 13 31.202 0.000 . 1 . . . . . 56 GLU CB . 27344 1 371 . 1 1 68 68 GLU N N 15 127.493 0.016 . 1 . . . . . 56 GLU N . 27344 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 27344 _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 7 '2D 1H-15N HSQC IPAP' . . . 27344 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 14 14 GLU N N 15 . . 1 1 14 14 GLU H H 1 . 11.4 . . 0.3 . . . . 2 GLU N . 2 GLU H 27344 1 2 DNH . 1 1 15 15 SER N N 15 . . 1 1 15 15 SER H H 1 . 6.0 . . 1.1 . . . . 3 SER N . 3 SER H 27344 1 3 DNH . 1 1 16 16 ALA N N 15 . . 1 1 16 16 ALA H H 1 . 8.2 . . 0.6 . . . . 4 ALA N . 4 ALA H 27344 1 4 DNH . 1 1 20 20 GLU N N 15 . . 1 1 20 20 GLU H H 1 . 20.1 . . 0.3 . . . . 8 GLU N . 8 GLU H 27344 1 5 DNH . 1 1 21 21 LEU N N 15 . . 1 1 21 21 LEU H H 1 . 25.0 . . 0.3 . . . . 9 LEU N . 9 LEU H 27344 1 6 DNH . 1 1 22 22 ALA N N 15 . . 1 1 22 22 ALA H H 1 . 10.2 . . 0.3 . . . . 10 ALA N . 10 ALA H 27344 1 7 DNH . 1 1 25 25 LYS N N 15 . . 1 1 25 25 LYS H H 1 . 18.3 . . 0.3 . . . . 13 LYS N . 13 LYS H 27344 1 8 DNH . 1 1 28 28 ALA N N 15 . . 1 1 28 28 ALA H H 1 . 26.8 . . 0.3 . . . . 16 ALA N . 16 ALA H 27344 1 9 DNH . 1 1 29 29 LEU N N 15 . . 1 1 29 29 LEU H H 1 . 12.7 . . 0.4 . . . . 17 LEU N . 17 LEU H 27344 1 10 DNH . 1 1 30 30 ASP N N 15 . . 1 1 30 30 ASP H H 1 . 1.8 . . 0.2 . . . . 18 ASP N . 18 ASP H 27344 1 11 DNH . 1 1 31 31 GLU N N 15 . . 1 1 31 31 GLU H H 1 . 17.3 . . 0.3 . . . . 19 GLU N . 19 GLU H 27344 1 12 DNH . 1 1 32 32 PHE N N 15 . . 1 1 32 32 PHE H H 1 . 18.5 . . 0.4 . . . . 20 PHE N . 20 PHE H 27344 1 13 DNH . 1 1 33 33 GLU N N 15 . . 1 1 33 33 GLU H H 1 . -0.4 . . 0.3 . . . . 21 GLU N . 21 GLU H 27344 1 14 DNH . 1 1 34 34 LYS N N 15 . . 1 1 34 34 LYS H H 1 . -0.3 . . 0.3 . . . . 22 LYS N . 22 LYS H 27344 1 15 DNH . 1 1 35 35 TYR N N 15 . . 1 1 35 35 TYR H H 1 . 21.2 . . 0.3 . . . . 23 TYR N . 23 TYR H 27344 1 16 DNH . 1 1 36 36 GLY N N 15 . . 1 1 36 36 GLY H H 1 . -10.5 . . 0.2 . . . . 24 GLY N . 24 GLY H 27344 1 17 DNH . 1 1 38 38 SER N N 15 . . 1 1 38 38 SER H H 1 . -16.4 . . 0.2 . . . . 26 SER N . 26 SER H 27344 1 18 DNH . 1 1 39 39 ASP N N 15 . . 1 1 39 39 ASP H H 1 . -5.6 . . 0.3 . . . . 27 ASP N . 27 ASP H 27344 1 19 DNH . 1 1 41 41 PHE N N 15 . . 1 1 41 41 PHE H H 1 . 18.2 . . 0.4 . . . . 29 PHE N . 29 PHE H 27344 1 20 DNH . 1 1 44 44 LEU N N 15 . . 1 1 44 44 LEU H H 1 . 18.5 . . 0.5 . . . . 32 LEU N . 32 LEU H 27344 1 21 DNH . 1 1 48 48 ALA N N 15 . . 1 1 48 48 ALA H H 1 . 21.7 . . 0.2 . . . . 36 ALA N . 36 ALA H 27344 1 22 DNH . 1 1 50 50 THR N N 15 . . 1 1 50 50 THR H H 1 . 0.5 . . 0.6 . . . . 38 THR N . 38 THR H 27344 1 23 DNH . 1 1 51 51 VAL N N 15 . . 1 1 51 51 VAL H H 1 . 4.5 . . 0.4 . . . . 39 VAL N . 39 VAL H 27344 1 24 DNH . 1 1 52 52 ASP N N 15 . . 1 1 52 52 ASP H H 1 . 20.3 . . 0.5 . . . . 40 ASP N . 40 ASP H 27344 1 25 DNH . 1 1 53 53 GLY N N 15 . . 1 1 53 53 GLY H H 1 . 14.6 . . 0.2 . . . . 41 GLY N . 41 GLY H 27344 1 26 DNH . 1 1 54 54 VAL N N 15 . . 1 1 54 54 VAL H H 1 . 0.4 . . 0.4 . . . . 42 VAL N . 42 VAL H 27344 1 27 DNH . 1 1 55 55 TRP N N 15 . . 1 1 55 55 TRP H H 1 . 10.6 . . 0.5 . . . . 43 TRP N . 43 TRP H 27344 1 28 DNH . 1 1 56 56 ALA N N 15 . . 1 1 56 56 ALA H H 1 . 26.8 . . 0.4 . . . . 44 ALA N . 44 ALA H 27344 1 29 DNH . 1 1 57 57 LEU N N 15 . . 1 1 57 57 LEU H H 1 . 6.1 . . 0.3 . . . . 45 LEU N . 45 LEU H 27344 1 30 DNH . 1 1 59 59 ALA N N 15 . . 1 1 59 59 ALA H H 1 . 22.0 . . 0.5 . . . . 47 ALA N . 47 ALA H 27344 1 31 DNH . 1 1 60 60 GLN N N 15 . . 1 1 60 60 GLN H H 1 . 18.4 . . 0.2 . . . . 48 GLN N . 48 GLN H 27344 1 32 DNH . 1 1 61 61 VAL N N 15 . . 1 1 61 61 VAL H H 1 . 3.0 . . 0.4 . . . . 49 VAL N . 49 VAL H 27344 1 33 DNH . 1 1 62 62 VAL N N 15 . . 1 1 62 62 VAL H H 1 . 9.7 . . 0.4 . . . . 50 VAL N . 50 VAL H 27344 1 stop_ save_