data_27345 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27345 _Entry.Title ; Backbone 1H, 13C, 15N Chemical Shift Assignments of SH3 Seq3 ; _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 . . . . 27345 2 John Louis . M. . . 27345 3 James Baber . L. . . 27345 4 Robert Best . B. . . 27345 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 1 27345 assigned_chemical_shifts 1 27345 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 158 27345 '15N chemical shifts' 53 27345 '1H chemical shifts' 165 27345 'residual dipolar couplings' 45 27345 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' 27345 1 . . 2018-03-08 2017-12-19 original author 'original release' 27345 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27343 'GB1 Seq2 monomer' 27345 BMRB 27344 'GA Seq5 monomer' 27345 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27345 _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 . . . . 27345 1 2 John Louis . M. . . 27345 1 3 James Baber . L. . . 27345 1 4 A. Aniana . . . . 27345 1 5 Robert Best . B. . . 27345 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27345 _Assembly.ID 1 _Assembly.Name 'SH3 Seq3 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 'SH3 Seq3 monomer' 1 $SH3_Seq3 A . yes native no no . . . 27345 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH3_Seq3 _Entity.Sf_category entity _Entity.Sf_framecode SH3_Seq3 _Entity.Entry_ID 27345 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH3_Seq3 _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 ; GSSHHHHHHSSGPEFVRALY DYQAKSEDELSFKEGDILLV VEKDDDGWWEVELRWKRGLV PSNYVEKL ; _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 . 27345 1 2 -10 SER . 27345 1 3 -9 SER . 27345 1 4 -8 HIS . 27345 1 5 -7 HIS . 27345 1 6 -6 HIS . 27345 1 7 -5 HIS . 27345 1 8 -4 HIS . 27345 1 9 -3 HIS . 27345 1 10 -2 SER . 27345 1 11 -1 SER . 27345 1 12 0 GLY . 27345 1 13 1 PRO . 27345 1 14 2 GLU . 27345 1 15 3 PHE . 27345 1 16 4 VAL . 27345 1 17 5 ARG . 27345 1 18 6 ALA . 27345 1 19 7 LEU . 27345 1 20 8 TYR . 27345 1 21 9 ASP . 27345 1 22 10 TYR . 27345 1 23 11 GLN . 27345 1 24 12 ALA . 27345 1 25 13 LYS . 27345 1 26 14 SER . 27345 1 27 15 GLU . 27345 1 28 16 ASP . 27345 1 29 17 GLU . 27345 1 30 18 LEU . 27345 1 31 19 SER . 27345 1 32 20 PHE . 27345 1 33 21 LYS . 27345 1 34 22 GLU . 27345 1 35 23 GLY . 27345 1 36 24 ASP . 27345 1 37 25 ILE . 27345 1 38 26 LEU . 27345 1 39 27 LEU . 27345 1 40 28 VAL . 27345 1 41 29 VAL . 27345 1 42 30 GLU . 27345 1 43 31 LYS . 27345 1 44 32 ASP . 27345 1 45 33 ASP . 27345 1 46 34 ASP . 27345 1 47 35 GLY . 27345 1 48 36 TRP . 27345 1 49 37 TRP . 27345 1 50 38 GLU . 27345 1 51 39 VAL . 27345 1 52 40 GLU . 27345 1 53 41 LEU . 27345 1 54 42 ARG . 27345 1 55 43 TRP . 27345 1 56 44 LYS . 27345 1 57 45 ARG . 27345 1 58 46 GLY . 27345 1 59 47 LEU . 27345 1 60 48 VAL . 27345 1 61 49 PRO . 27345 1 62 50 SER . 27345 1 63 51 ASN . 27345 1 64 52 TYR . 27345 1 65 53 VAL . 27345 1 66 54 GLU . 27345 1 67 55 LYS . 27345 1 68 56 LEU . 27345 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 27345 1 . SER 2 2 27345 1 . SER 3 3 27345 1 . HIS 4 4 27345 1 . HIS 5 5 27345 1 . HIS 6 6 27345 1 . HIS 7 7 27345 1 . HIS 8 8 27345 1 . HIS 9 9 27345 1 . SER 10 10 27345 1 . SER 11 11 27345 1 . GLY 12 12 27345 1 . PRO 13 13 27345 1 . GLU 14 14 27345 1 . PHE 15 15 27345 1 . VAL 16 16 27345 1 . ARG 17 17 27345 1 . ALA 18 18 27345 1 . LEU 19 19 27345 1 . TYR 20 20 27345 1 . ASP 21 21 27345 1 . TYR 22 22 27345 1 . GLN 23 23 27345 1 . ALA 24 24 27345 1 . LYS 25 25 27345 1 . SER 26 26 27345 1 . GLU 27 27 27345 1 . ASP 28 28 27345 1 . GLU 29 29 27345 1 . LEU 30 30 27345 1 . SER 31 31 27345 1 . PHE 32 32 27345 1 . LYS 33 33 27345 1 . GLU 34 34 27345 1 . GLY 35 35 27345 1 . ASP 36 36 27345 1 . ILE 37 37 27345 1 . LEU 38 38 27345 1 . LEU 39 39 27345 1 . VAL 40 40 27345 1 . VAL 41 41 27345 1 . GLU 42 42 27345 1 . LYS 43 43 27345 1 . ASP 44 44 27345 1 . ASP 45 45 27345 1 . ASP 46 46 27345 1 . GLY 47 47 27345 1 . TRP 48 48 27345 1 . TRP 49 49 27345 1 . GLU 50 50 27345 1 . VAL 51 51 27345 1 . GLU 52 52 27345 1 . LEU 53 53 27345 1 . ARG 54 54 27345 1 . TRP 55 55 27345 1 . LYS 56 56 27345 1 . ARG 57 57 27345 1 . GLY 58 58 27345 1 . LEU 59 59 27345 1 . VAL 60 60 27345 1 . PRO 61 61 27345 1 . SER 62 62 27345 1 . ASN 63 63 27345 1 . TYR 64 64 27345 1 . VAL 65 65 27345 1 . GLU 66 66 27345 1 . LYS 67 67 27345 1 . LEU 68 68 27345 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 27345 _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 $SH3_Seq3 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 27345 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 27345 _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 $SH3_Seq3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . na . . . 27345 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27345 _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 'SH3 Seq3' '[U-99% 13C; U-99% 15N]' . . 1 $SH3_Seq3 . . 1.38 . . mM . . . . 27345 1 2 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 27345 1 3 'potassium phosphate' 'natural abundance' . . . . . . 17 . . mM . . . . 27345 1 4 'sodium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 27345 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27345 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27345 _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 'SH3 Seq3' '[U-99% 13C; U-99% 15N]' . . 1 $SH3_Seq3 . . 1.38 . . mM . . . . 27345 2 2 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 27345 2 3 'potassium phosphate' 'natural abundance' . . . . . . 17 . . mM . . . . 27345 2 4 'sodium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 27345 2 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27345 2 6 'Pf1 phage' 'natural abundance' . . . . . . 13 . . mg/mL . . . . 27345 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 27345 _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' 0.18 . M 27345 1 pH 7.4 . pH 27345 1 pressure 1 . atm 27345 1 temperature 298 . K 27345 1 stop_ save_ ############################ # Computer software used # ############################ save_ccpnmr _Software.Sf_category software _Software.Sf_framecode ccpnmr _Software.Entry_ID 27345 _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 . . 27345 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27345 1 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 27345 _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' . . 27345 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27345 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 27345 _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 27345 _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 . . . 27345 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 27345 _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 . . . . . . . . . . . . . . . . 27345 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27345 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27345 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27345 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27345 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27345 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27345 1 8 '2D 1H-15N HSQC IPAP' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27345 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 27345 _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 . . . . . 27345 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27345 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27345 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 27345 _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' . . . 27345 1 2 '3D CBCA(CO)NH' . . . 27345 1 3 '3D HNCACB' . . . 27345 1 4 '3D HNCO' . . . 27345 1 5 '3D HBHA(CO)NH' . . . 27345 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 11 11 SER HA H 1 4.510 0.000 . 1 . . . . . -1 SER HA . 27345 1 2 . 1 1 11 11 SER HB2 H 1 3.875 0.000 . 1 . . . . . -1 SER HB2 . 27345 1 3 . 1 1 11 11 SER C C 13 174.366 0.000 . 1 . . . . . -1 SER C . 27345 1 4 . 1 1 11 11 SER CA C 13 58.400 0.000 . 1 . . . . . -1 SER CA . 27345 1 5 . 1 1 11 11 SER CB C 13 63.990 0.000 . 1 . . . . . -1 SER CB . 27345 1 6 . 1 1 12 12 GLY H H 1 8.172 0.002 . 1 . . . . . 0 GLY H . 27345 1 7 . 1 1 12 12 GLY CA C 13 44.624 0.000 . 1 . . . . . 0 GLY CA . 27345 1 8 . 1 1 12 12 GLY N N 15 110.623 0.012 . 1 . . . . . 0 GLY N . 27345 1 9 . 1 1 13 13 PRO HA H 1 4.166 0.000 . 1 . . . . . 1 PRO HA . 27345 1 10 . 1 1 13 13 PRO HB2 H 1 1.212 0.000 . 2 . . . . . 1 PRO HB2 . 27345 1 11 . 1 1 13 13 PRO HB3 H 1 1.855 0.000 . 2 . . . . . 1 PRO HB3 . 27345 1 12 . 1 1 13 13 PRO C C 13 175.043 0.000 . 1 . . . . . 1 PRO C . 27345 1 13 . 1 1 13 13 PRO CA C 13 62.735 0.000 . 1 . . . . . 1 PRO CA . 27345 1 14 . 1 1 13 13 PRO CB C 13 32.127 0.000 . 1 . . . . . 1 PRO CB . 27345 1 15 . 1 1 14 14 GLU H H 1 8.361 0.001 . 1 . . . . . 2 GLU H . 27345 1 16 . 1 1 14 14 GLU HA H 1 4.330 0.000 . 1 . . . . . 2 GLU HA . 27345 1 17 . 1 1 14 14 GLU HB2 H 1 1.618 0.000 . 2 . . . . . 2 GLU HB2 . 27345 1 18 . 1 1 14 14 GLU HB3 H 1 1.813 0.000 . 2 . . . . . 2 GLU HB3 . 27345 1 19 . 1 1 14 14 GLU C C 13 173.512 0.000 . 1 . . . . . 2 GLU C . 27345 1 20 . 1 1 14 14 GLU CA C 13 55.029 0.018 . 1 . . . . . 2 GLU CA . 27345 1 21 . 1 1 14 14 GLU CB C 13 32.081 0.022 . 1 . . . . . 2 GLU CB . 27345 1 22 . 1 1 14 14 GLU N N 15 122.296 0.029 . 1 . . . . . 2 GLU N . 27345 1 23 . 1 1 15 15 PHE H H 1 8.566 0.002 . 1 . . . . . 3 PHE H . 27345 1 24 . 1 1 15 15 PHE HA H 1 5.326 0.000 . 1 . . . . . 3 PHE HA . 27345 1 25 . 1 1 15 15 PHE HB2 H 1 2.459 0.000 . 1 . . . . . 3 PHE HB2 . 27345 1 26 . 1 1 15 15 PHE C C 13 176.047 0.000 . 1 . . . . . 3 PHE C . 27345 1 27 . 1 1 15 15 PHE CA C 13 56.604 0.012 . 1 . . . . . 3 PHE CA . 27345 1 28 . 1 1 15 15 PHE CB C 13 42.436 0.014 . 1 . . . . . 3 PHE CB . 27345 1 29 . 1 1 15 15 PHE N N 15 121.891 0.013 . 1 . . . . . 3 PHE N . 27345 1 30 . 1 1 16 16 VAL H H 1 8.933 0.002 . 1 . . . . . 4 VAL H . 27345 1 31 . 1 1 16 16 VAL HA H 1 5.030 0.000 . 1 . . . . . 4 VAL HA . 27345 1 32 . 1 1 16 16 VAL HB H 1 1.886 0.000 . 1 . . . . . 4 VAL HB . 27345 1 33 . 1 1 16 16 VAL C C 13 173.108 0.000 . 1 . . . . . 4 VAL C . 27345 1 34 . 1 1 16 16 VAL CA C 13 58.253 0.012 . 1 . . . . . 4 VAL CA . 27345 1 35 . 1 1 16 16 VAL CB C 13 35.897 0.020 . 1 . . . . . 4 VAL CB . 27345 1 36 . 1 1 16 16 VAL N N 15 112.350 0.025 . 1 . . . . . 4 VAL N . 27345 1 37 . 1 1 17 17 ARG H H 1 9.218 0.002 . 1 . . . . . 5 ARG H . 27345 1 38 . 1 1 17 17 ARG HA H 1 5.135 0.000 . 1 . . . . . 5 ARG HA . 27345 1 39 . 1 1 17 17 ARG HB2 H 1 1.521 0.000 . 2 . . . . . 5 ARG HB2 . 27345 1 40 . 1 1 17 17 ARG HB3 H 1 1.819 0.000 . 2 . . . . . 5 ARG HB3 . 27345 1 41 . 1 1 17 17 ARG C C 13 175.974 0.000 . 1 . . . . . 5 ARG C . 27345 1 42 . 1 1 17 17 ARG CA C 13 53.230 0.029 . 1 . . . . . 5 ARG CA . 27345 1 43 . 1 1 17 17 ARG CB C 13 33.866 0.018 . 1 . . . . . 5 ARG CB . 27345 1 44 . 1 1 17 17 ARG N N 15 121.078 0.016 . 1 . . . . . 5 ARG N . 27345 1 45 . 1 1 18 18 ALA H H 1 9.034 0.004 . 1 . . . . . 6 ALA H . 27345 1 46 . 1 1 18 18 ALA HA H 1 4.472 0.000 . 1 . . . . . 6 ALA HA . 27345 1 47 . 1 1 18 18 ALA HB1 H 1 1.595 0.000 . 1 . . . . . 6 ALA HB1 . 27345 1 48 . 1 1 18 18 ALA HB2 H 1 1.595 0.000 . 1 . . . . . 6 ALA HB2 . 27345 1 49 . 1 1 18 18 ALA HB3 H 1 1.595 0.000 . 1 . . . . . 6 ALA HB3 . 27345 1 50 . 1 1 18 18 ALA C C 13 179.247 0.000 . 1 . . . . . 6 ALA C . 27345 1 51 . 1 1 18 18 ALA CA C 13 52.319 0.017 . 1 . . . . . 6 ALA CA . 27345 1 52 . 1 1 18 18 ALA CB C 13 21.592 0.003 . 1 . . . . . 6 ALA CB . 27345 1 53 . 1 1 18 18 ALA N N 15 127.966 0.028 . 1 . . . . . 6 ALA N . 27345 1 54 . 1 1 19 19 LEU H H 1 9.352 0.002 . 1 . . . . . 7 LEU H . 27345 1 55 . 1 1 19 19 LEU HA H 1 4.103 0.000 . 1 . . . . . 7 LEU HA . 27345 1 56 . 1 1 19 19 LEU C C 13 175.221 0.000 . 1 . . . . . 7 LEU C . 27345 1 57 . 1 1 19 19 LEU CA C 13 55.834 0.010 . 1 . . . . . 7 LEU CA . 27345 1 58 . 1 1 19 19 LEU CB C 13 43.611 0.043 . 1 . . . . . 7 LEU CB . 27345 1 59 . 1 1 19 19 LEU N N 15 125.622 0.018 . 1 . . . . . 7 LEU N . 27345 1 60 . 1 1 20 20 TYR H H 1 7.187 0.003 . 1 . . . . . 8 TYR H . 27345 1 61 . 1 1 20 20 TYR HA H 1 4.968 0.000 . 1 . . . . . 8 TYR HA . 27345 1 62 . 1 1 20 20 TYR HB2 H 1 3.391 0.000 . 2 . . . . . 8 TYR HB2 . 27345 1 63 . 1 1 20 20 TYR HB3 H 1 2.518 0.000 . 2 . . . . . 8 TYR HB3 . 27345 1 64 . 1 1 20 20 TYR C C 13 173.828 0.000 . 1 . . . . . 8 TYR C . 27345 1 65 . 1 1 20 20 TYR CA C 13 53.952 0.001 . 1 . . . . . 8 TYR CA . 27345 1 66 . 1 1 20 20 TYR CB C 13 43.097 0.027 . 1 . . . . . 8 TYR CB . 27345 1 67 . 1 1 20 20 TYR N N 15 111.719 0.037 . 1 . . . . . 8 TYR N . 27345 1 68 . 1 1 21 21 ASP H H 1 8.580 0.002 . 1 . . . . . 9 ASP H . 27345 1 69 . 1 1 21 21 ASP HA H 1 4.736 0.000 . 1 . . . . . 9 ASP HA . 27345 1 70 . 1 1 21 21 ASP HB2 H 1 2.735 0.000 . 1 . . . . . 9 ASP HB2 . 27345 1 71 . 1 1 21 21 ASP C C 13 176.116 0.000 . 1 . . . . . 9 ASP C . 27345 1 72 . 1 1 21 21 ASP CA C 13 54.734 0.019 . 1 . . . . . 9 ASP CA . 27345 1 73 . 1 1 21 21 ASP CB C 13 41.841 0.010 . 1 . . . . . 9 ASP CB . 27345 1 74 . 1 1 21 21 ASP N N 15 117.848 0.009 . 1 . . . . . 9 ASP N . 27345 1 75 . 1 1 22 22 TYR H H 1 8.219 0.002 . 1 . . . . . 10 TYR H . 27345 1 76 . 1 1 22 22 TYR C C 13 173.463 0.000 . 1 . . . . . 10 TYR C . 27345 1 77 . 1 1 22 22 TYR CA C 13 59.034 0.011 . 1 . . . . . 10 TYR CA . 27345 1 78 . 1 1 22 22 TYR CB C 13 42.855 0.020 . 1 . . . . . 10 TYR CB . 27345 1 79 . 1 1 22 22 TYR N N 15 120.046 0.012 . 1 . . . . . 10 TYR N . 27345 1 80 . 1 1 23 23 GLN H H 1 7.212 0.002 . 1 . . . . . 11 GLN H . 27345 1 81 . 1 1 23 23 GLN HA H 1 4.385 0.000 . 1 . . . . . 11 GLN HA . 27345 1 82 . 1 1 23 23 GLN HB2 H 1 1.671 0.000 . 1 . . . . . 11 GLN HB2 . 27345 1 83 . 1 1 23 23 GLN C C 13 173.108 0.000 . 1 . . . . . 11 GLN C . 27345 1 84 . 1 1 23 23 GLN CA C 13 52.825 0.004 . 1 . . . . . 11 GLN CA . 27345 1 85 . 1 1 23 23 GLN CB C 13 29.623 0.023 . 1 . . . . . 11 GLN CB . 27345 1 86 . 1 1 23 23 GLN N N 15 126.910 0.013 . 1 . . . . . 11 GLN N . 27345 1 87 . 1 1 24 24 ALA H H 1 8.452 0.001 . 1 . . . . . 12 ALA H . 27345 1 88 . 1 1 24 24 ALA HA H 1 4.115 0.000 . 1 . . . . . 12 ALA HA . 27345 1 89 . 1 1 24 24 ALA HB1 H 1 1.330 0.000 . 1 . . . . . 12 ALA HB1 . 27345 1 90 . 1 1 24 24 ALA HB2 H 1 1.330 0.000 . 1 . . . . . 12 ALA HB2 . 27345 1 91 . 1 1 24 24 ALA HB3 H 1 1.330 0.000 . 1 . . . . . 12 ALA HB3 . 27345 1 92 . 1 1 24 24 ALA C C 13 179.143 0.000 . 1 . . . . . 12 ALA C . 27345 1 93 . 1 1 24 24 ALA CA C 13 52.920 0.005 . 1 . . . . . 12 ALA CA . 27345 1 94 . 1 1 24 24 ALA CB C 13 20.513 0.014 . 1 . . . . . 12 ALA CB . 27345 1 95 . 1 1 24 24 ALA N N 15 127.309 0.033 . 1 . . . . . 12 ALA N . 27345 1 96 . 1 1 25 25 LYS H H 1 8.928 0.001 . 1 . . . . . 13 LYS H . 27345 1 97 . 1 1 25 25 LYS HA H 1 4.308 0.000 . 1 . . . . . 13 LYS HA . 27345 1 98 . 1 1 25 25 LYS HB2 H 1 1.989 0.000 . 1 . . . . . 13 LYS HB2 . 27345 1 99 . 1 1 25 25 LYS C C 13 175.959 0.000 . 1 . . . . . 13 LYS C . 27345 1 100 . 1 1 25 25 LYS CA C 13 55.824 0.003 . 1 . . . . . 13 LYS CA . 27345 1 101 . 1 1 25 25 LYS CB C 13 32.824 0.004 . 1 . . . . . 13 LYS CB . 27345 1 102 . 1 1 25 25 LYS N N 15 121.463 0.024 . 1 . . . . . 13 LYS N . 27345 1 103 . 1 1 26 26 SER H H 1 7.402 0.002 . 1 . . . . . 14 SER H . 27345 1 104 . 1 1 26 26 SER CA C 13 56.854 0.000 . 1 . . . . . 14 SER CA . 27345 1 105 . 1 1 26 26 SER CB C 13 65.600 0.000 . 1 . . . . . 14 SER CB . 27345 1 106 . 1 1 26 26 SER N N 15 112.087 0.017 . 1 . . . . . 14 SER N . 27345 1 107 . 1 1 27 27 GLU HA H 1 4.231 0.000 . 1 . . . . . 15 GLU HA . 27345 1 108 . 1 1 27 27 GLU HB2 H 1 2.057 0.000 . 2 . . . . . 15 GLU HB2 . 27345 1 109 . 1 1 27 27 GLU HB3 H 1 2.162 0.000 . 2 . . . . . 15 GLU HB3 . 27345 1 110 . 1 1 27 27 GLU C C 13 176.035 0.000 . 1 . . . . . 15 GLU C . 27345 1 111 . 1 1 27 27 GLU CA C 13 58.600 0.000 . 1 . . . . . 15 GLU CA . 27345 1 112 . 1 1 27 27 GLU CB C 13 29.369 0.000 . 1 . . . . . 15 GLU CB . 27345 1 113 . 1 1 28 28 ASP H H 1 8.085 0.001 . 1 . . . . . 16 ASP H . 27345 1 114 . 1 1 28 28 ASP HA H 1 4.713 0.000 . 1 . . . . . 16 ASP HA . 27345 1 115 . 1 1 28 28 ASP HB2 H 1 2.483 0.000 . 2 . . . . . 16 ASP HB2 . 27345 1 116 . 1 1 28 28 ASP HB3 H 1 2.732 0.000 . 2 . . . . . 16 ASP HB3 . 27345 1 117 . 1 1 28 28 ASP C C 13 176.518 0.000 . 1 . . . . . 16 ASP C . 27345 1 118 . 1 1 28 28 ASP CA C 13 54.444 0.002 . 1 . . . . . 16 ASP CA . 27345 1 119 . 1 1 28 28 ASP CB C 13 41.227 0.001 . 1 . . . . . 16 ASP CB . 27345 1 120 . 1 1 28 28 ASP N N 15 116.055 0.010 . 1 . . . . . 16 ASP N . 27345 1 121 . 1 1 29 29 GLU H H 1 7.425 0.001 . 1 . . . . . 17 GLU H . 27345 1 122 . 1 1 29 29 GLU HA H 1 5.338 0.000 . 1 . . . . . 17 GLU HA . 27345 1 123 . 1 1 29 29 GLU C C 13 175.205 0.000 . 1 . . . . . 17 GLU C . 27345 1 124 . 1 1 29 29 GLU CA C 13 55.007 0.012 . 1 . . . . . 17 GLU CA . 27345 1 125 . 1 1 29 29 GLU CB C 13 33.937 0.008 . 1 . . . . . 17 GLU CB . 27345 1 126 . 1 1 29 29 GLU N N 15 119.529 0.013 . 1 . . . . . 17 GLU N . 27345 1 127 . 1 1 30 30 LEU H H 1 7.880 0.002 . 1 . . . . . 18 LEU H . 27345 1 128 . 1 1 30 30 LEU HA H 1 4.749 0.000 . 1 . . . . . 18 LEU HA . 27345 1 129 . 1 1 30 30 LEU HB2 H 1 1.271 0.000 . 2 . . . . . 18 LEU HB2 . 27345 1 130 . 1 1 30 30 LEU HB3 H 1 1.628 0.000 . 2 . . . . . 18 LEU HB3 . 27345 1 131 . 1 1 30 30 LEU C C 13 175.323 0.000 . 1 . . . . . 18 LEU C . 27345 1 132 . 1 1 30 30 LEU CA C 13 53.803 0.015 . 1 . . . . . 18 LEU CA . 27345 1 133 . 1 1 30 30 LEU CB C 13 45.922 0.008 . 1 . . . . . 18 LEU CB . 27345 1 134 . 1 1 30 30 LEU N N 15 120.573 0.020 . 1 . . . . . 18 LEU N . 27345 1 135 . 1 1 31 31 SER H H 1 7.613 0.001 . 1 . . . . . 19 SER H . 27345 1 136 . 1 1 31 31 SER HA H 1 5.009 0.000 . 1 . . . . . 19 SER HA . 27345 1 137 . 1 1 31 31 SER HB2 H 1 3.732 0.000 . 2 . . . . . 19 SER HB2 . 27345 1 138 . 1 1 31 31 SER HB3 H 1 4.084 0.000 . 2 . . . . . 19 SER HB3 . 27345 1 139 . 1 1 31 31 SER C C 13 173.937 0.000 . 1 . . . . . 19 SER C . 27345 1 140 . 1 1 31 31 SER CA C 13 57.839 0.011 . 1 . . . . . 19 SER CA . 27345 1 141 . 1 1 31 31 SER CB C 13 64.609 0.008 . 1 . . . . . 19 SER CB . 27345 1 142 . 1 1 31 31 SER N N 15 115.017 0.008 . 1 . . . . . 19 SER N . 27345 1 143 . 1 1 32 32 PHE H H 1 8.660 0.001 . 1 . . . . . 20 PHE H . 27345 1 144 . 1 1 32 32 PHE HA H 1 4.909 0.000 . 1 . . . . . 20 PHE HA . 27345 1 145 . 1 1 32 32 PHE HB2 H 1 3.249 0.000 . 2 . . . . . 20 PHE HB2 . 27345 1 146 . 1 1 32 32 PHE HB3 H 1 3.400 0.000 . 2 . . . . . 20 PHE HB3 . 27345 1 147 . 1 1 32 32 PHE C C 13 173.773 0.000 . 1 . . . . . 20 PHE C . 27345 1 148 . 1 1 32 32 PHE CA C 13 56.466 0.001 . 1 . . . . . 20 PHE CA . 27345 1 149 . 1 1 32 32 PHE CB C 13 40.184 0.015 . 1 . . . . . 20 PHE CB . 27345 1 150 . 1 1 32 32 PHE N N 15 117.230 0.020 . 1 . . . . . 20 PHE N . 27345 1 151 . 1 1 33 33 LYS H H 1 9.620 0.005 . 1 . . . . . 21 LYS H . 27345 1 152 . 1 1 33 33 LYS HA H 1 5.101 0.000 . 1 . . . . . 21 LYS HA . 27345 1 153 . 1 1 33 33 LYS HB2 H 1 1.715 0.000 . 2 . . . . . 21 LYS HB2 . 27345 1 154 . 1 1 33 33 LYS HB3 H 1 1.867 0.000 . 2 . . . . . 21 LYS HB3 . 27345 1 155 . 1 1 33 33 LYS C C 13 175.637 0.000 . 1 . . . . . 21 LYS C . 27345 1 156 . 1 1 33 33 LYS CA C 13 53.579 0.007 . 1 . . . . . 21 LYS CA . 27345 1 157 . 1 1 33 33 LYS CB C 13 35.617 0.001 . 1 . . . . . 21 LYS CB . 27345 1 158 . 1 1 33 33 LYS N N 15 121.479 0.042 . 1 . . . . . 21 LYS N . 27345 1 159 . 1 1 34 34 GLU H H 1 9.346 0.001 . 1 . . . . . 22 GLU H . 27345 1 160 . 1 1 34 34 GLU C C 13 176.059 0.000 . 1 . . . . . 22 GLU C . 27345 1 161 . 1 1 34 34 GLU CA C 13 58.663 0.028 . 1 . . . . . 22 GLU CA . 27345 1 162 . 1 1 34 34 GLU CB C 13 29.610 0.032 . 1 . . . . . 22 GLU CB . 27345 1 163 . 1 1 34 34 GLU N N 15 121.463 0.019 . 1 . . . . . 22 GLU N . 27345 1 164 . 1 1 35 35 GLY H H 1 8.750 0.007 . 1 . . . . . 23 GLY H . 27345 1 165 . 1 1 35 35 GLY C C 13 175.052 0.000 . 1 . . . . . 23 GLY C . 27345 1 166 . 1 1 35 35 GLY CA C 13 45.053 0.000 . 1 . . . . . 23 GLY CA . 27345 1 167 . 1 1 35 35 GLY N N 15 113.048 0.031 . 1 . . . . . 23 GLY N . 27345 1 168 . 1 1 36 36 ASP H H 1 8.672 0.003 . 1 . . . . . 24 ASP H . 27345 1 169 . 1 1 36 36 ASP C C 13 174.594 0.000 . 1 . . . . . 24 ASP C . 27345 1 170 . 1 1 36 36 ASP CA C 13 57.452 0.013 . 1 . . . . . 24 ASP CA . 27345 1 171 . 1 1 36 36 ASP CB C 13 42.457 0.100 . 1 . . . . . 24 ASP CB . 27345 1 172 . 1 1 36 36 ASP N N 15 124.880 0.028 . 1 . . . . . 24 ASP N . 27345 1 173 . 1 1 37 37 ILE H H 1 8.648 0.012 . 1 . . . . . 25 ILE H . 27345 1 174 . 1 1 37 37 ILE C C 13 174.685 0.000 . 1 . . . . . 25 ILE C . 27345 1 175 . 1 1 37 37 ILE N N 15 120.995 0.015 . 1 . . . . . 25 ILE N . 27345 1 176 . 1 1 38 38 LEU H H 1 9.094 0.001 . 1 . . . . . 26 LEU H . 27345 1 177 . 1 1 38 38 LEU C C 13 175.089 0.000 . 1 . . . . . 26 LEU C . 27345 1 178 . 1 1 38 38 LEU CA C 13 53.170 0.009 . 1 . . . . . 26 LEU CA . 27345 1 179 . 1 1 38 38 LEU CB C 13 43.298 0.000 . 1 . . . . . 26 LEU CB . 27345 1 180 . 1 1 38 38 LEU N N 15 125.502 0.024 . 1 . . . . . 26 LEU N . 27345 1 181 . 1 1 39 39 LEU H H 1 7.793 0.005 . 1 . . . . . 27 LEU H . 27345 1 182 . 1 1 39 39 LEU HA H 1 4.571 0.000 . 1 . . . . . 27 LEU HA . 27345 1 183 . 1 1 39 39 LEU C C 13 176.732 0.000 . 1 . . . . . 27 LEU C . 27345 1 184 . 1 1 39 39 LEU CA C 13 54.018 0.000 . 1 . . . . . 27 LEU CA . 27345 1 185 . 1 1 39 39 LEU N N 15 122.747 0.007 . 1 . . . . . 27 LEU N . 27345 1 186 . 1 1 40 40 VAL H H 1 8.686 0.002 . 1 . . . . . 28 VAL H . 27345 1 187 . 1 1 40 40 VAL HA H 1 3.727 0.000 . 1 . . . . . 28 VAL HA . 27345 1 188 . 1 1 40 40 VAL HB H 1 1.824 0.000 . 1 . . . . . 28 VAL HB . 27345 1 189 . 1 1 40 40 VAL C C 13 175.162 0.000 . 1 . . . . . 28 VAL C . 27345 1 190 . 1 1 40 40 VAL CA C 13 64.861 0.036 . 1 . . . . . 28 VAL CA . 27345 1 191 . 1 1 40 40 VAL CB C 13 32.190 0.031 . 1 . . . . . 28 VAL CB . 27345 1 192 . 1 1 40 40 VAL N N 15 125.185 0.037 . 1 . . . . . 28 VAL N . 27345 1 193 . 1 1 41 41 VAL H H 1 8.955 0.003 . 1 . . . . . 29 VAL H . 27345 1 194 . 1 1 41 41 VAL HA H 1 3.980 0.000 . 1 . . . . . 29 VAL HA . 27345 1 195 . 1 1 41 41 VAL HB H 1 1.586 0.000 . 1 . . . . . 29 VAL HB . 27345 1 196 . 1 1 41 41 VAL C C 13 175.875 0.000 . 1 . . . . . 29 VAL C . 27345 1 197 . 1 1 41 41 VAL CA C 13 64.034 0.000 . 1 . . . . . 29 VAL CA . 27345 1 198 . 1 1 41 41 VAL CB C 13 32.686 0.000 . 1 . . . . . 29 VAL CB . 27345 1 199 . 1 1 41 41 VAL N N 15 128.737 0.022 . 1 . . . . . 29 VAL N . 27345 1 200 . 1 1 42 42 GLU H H 1 8.306 0.002 . 1 . . . . . 30 GLU H . 27345 1 201 . 1 1 42 42 GLU HA H 1 4.441 0.000 . 1 . . . . . 30 GLU HA . 27345 1 202 . 1 1 42 42 GLU HB2 H 1 1.927 0.000 . 2 . . . . . 30 GLU HB2 . 27345 1 203 . 1 1 42 42 GLU HB3 H 1 2.012 0.000 . 2 . . . . . 30 GLU HB3 . 27345 1 204 . 1 1 42 42 GLU C C 13 174.151 0.000 . 1 . . . . . 30 GLU C . 27345 1 205 . 1 1 42 42 GLU CA C 13 56.162 0.001 . 1 . . . . . 30 GLU CA . 27345 1 206 . 1 1 42 42 GLU CB C 13 33.327 0.009 . 1 . . . . . 30 GLU CB . 27345 1 207 . 1 1 42 42 GLU N N 15 118.501 0.012 . 1 . . . . . 30 GLU N . 27345 1 208 . 1 1 43 43 LYS H H 1 8.483 0.003 . 1 . . . . . 31 LYS H . 27345 1 209 . 1 1 43 43 LYS HA H 1 3.782 0.000 . 1 . . . . . 31 LYS HA . 27345 1 210 . 1 1 43 43 LYS HB3 H 1 1.038 0.000 . 2 . . . . . 31 LYS HB3 . 27345 1 211 . 1 1 43 43 LYS C C 13 174.784 0.000 . 1 . . . . . 31 LYS C . 27345 1 212 . 1 1 43 43 LYS CA C 13 55.355 0.000 . 1 . . . . . 31 LYS CA . 27345 1 213 . 1 1 43 43 LYS CB C 13 33.124 0.055 . 1 . . . . . 31 LYS CB . 27345 1 214 . 1 1 43 43 LYS N N 15 124.272 0.018 . 1 . . . . . 31 LYS N . 27345 1 215 . 1 1 44 44 ASP H H 1 7.336 0.004 . 1 . . . . . 32 ASP H . 27345 1 216 . 1 1 44 44 ASP HA H 1 4.692 0.000 . 1 . . . . . 32 ASP HA . 27345 1 217 . 1 1 44 44 ASP HB2 H 1 2.694 0.000 . 2 . . . . . 32 ASP HB2 . 27345 1 218 . 1 1 44 44 ASP HB3 H 1 2.923 0.000 . 2 . . . . . 32 ASP HB3 . 27345 1 219 . 1 1 44 44 ASP C C 13 176.407 0.000 . 1 . . . . . 32 ASP C . 27345 1 220 . 1 1 44 44 ASP CA C 13 54.382 0.005 . 1 . . . . . 32 ASP CA . 27345 1 221 . 1 1 44 44 ASP CB C 13 43.427 0.010 . 1 . . . . . 32 ASP CB . 27345 1 222 . 1 1 44 44 ASP N N 15 120.807 0.024 . 1 . . . . . 32 ASP N . 27345 1 223 . 1 1 45 45 ASP H H 1 8.767 0.002 . 1 . . . . . 33 ASP H . 27345 1 224 . 1 1 45 45 ASP HA H 1 4.793 0.000 . 1 . . . . . 33 ASP HA . 27345 1 225 . 1 1 45 45 ASP HB2 H 1 2.686 0.000 . 2 . . . . . 33 ASP HB2 . 27345 1 226 . 1 1 45 45 ASP HB3 H 1 2.997 0.000 . 2 . . . . . 33 ASP HB3 . 27345 1 227 . 1 1 45 45 ASP C C 13 176.228 0.000 . 1 . . . . . 33 ASP C . 27345 1 228 . 1 1 45 45 ASP CA C 13 55.377 0.006 . 1 . . . . . 33 ASP CA . 27345 1 229 . 1 1 45 45 ASP CB C 13 42.072 0.011 . 1 . . . . . 33 ASP CB . 27345 1 230 . 1 1 45 45 ASP N N 15 121.829 0.020 . 1 . . . . . 33 ASP N . 27345 1 231 . 1 1 46 46 ASP H H 1 8.718 0.001 . 1 . . . . . 34 ASP H . 27345 1 232 . 1 1 46 46 ASP HA H 1 4.798 0.000 . 1 . . . . . 34 ASP HA . 27345 1 233 . 1 1 46 46 ASP HB2 H 1 2.815 0.000 . 2 . . . . . 34 ASP HB2 . 27345 1 234 . 1 1 46 46 ASP HB3 H 1 2.900 0.000 . 2 . . . . . 34 ASP HB3 . 27345 1 235 . 1 1 46 46 ASP C C 13 176.836 0.000 . 1 . . . . . 34 ASP C . 27345 1 236 . 1 1 46 46 ASP CA C 13 54.999 0.077 . 1 . . . . . 34 ASP CA . 27345 1 237 . 1 1 46 46 ASP CB C 13 40.986 0.005 . 1 . . . . . 34 ASP CB . 27345 1 238 . 1 1 46 46 ASP N N 15 120.372 0.007 . 1 . . . . . 34 ASP N . 27345 1 239 . 1 1 47 47 GLY H H 1 8.315 0.001 . 1 . . . . . 35 GLY H . 27345 1 240 . 1 1 47 47 GLY HA2 H 1 3.621 0.000 . 2 . . . . . 35 GLY HA2 . 27345 1 241 . 1 1 47 47 GLY HA3 H 1 4.121 0.000 . 2 . . . . . 35 GLY HA3 . 27345 1 242 . 1 1 47 47 GLY C C 13 174.366 0.000 . 1 . . . . . 35 GLY C . 27345 1 243 . 1 1 47 47 GLY CA C 13 45.495 0.011 . 1 . . . . . 35 GLY CA . 27345 1 244 . 1 1 47 47 GLY N N 15 106.430 0.019 . 1 . . . . . 35 GLY N . 27345 1 245 . 1 1 48 48 TRP H H 1 8.271 0.001 . 1 . . . . . 36 TRP H . 27345 1 246 . 1 1 48 48 TRP HA H 1 5.213 0.000 . 1 . . . . . 36 TRP HA . 27345 1 247 . 1 1 48 48 TRP HB2 H 1 3.085 0.000 . 1 . . . . . 36 TRP HB2 . 27345 1 248 . 1 1 48 48 TRP C C 13 175.269 0.000 . 1 . . . . . 36 TRP C . 27345 1 249 . 1 1 48 48 TRP CA C 13 56.618 0.018 . 1 . . . . . 36 TRP CA . 27345 1 250 . 1 1 48 48 TRP CB C 13 31.500 0.018 . 1 . . . . . 36 TRP CB . 27345 1 251 . 1 1 48 48 TRP N N 15 122.480 0.017 . 1 . . . . . 36 TRP N . 27345 1 252 . 1 1 49 49 TRP H H 1 9.202 0.002 . 1 . . . . . 37 TRP H . 27345 1 253 . 1 1 49 49 TRP HA H 1 5.342 0.000 . 1 . . . . . 37 TRP HA . 27345 1 254 . 1 1 49 49 TRP HB2 H 1 2.812 0.000 . 2 . . . . . 37 TRP HB2 . 27345 1 255 . 1 1 49 49 TRP HB3 H 1 3.075 0.000 . 2 . . . . . 37 TRP HB3 . 27345 1 256 . 1 1 49 49 TRP C C 13 174.745 0.000 . 1 . . . . . 37 TRP C . 27345 1 257 . 1 1 49 49 TRP CA C 13 53.860 0.001 . 1 . . . . . 37 TRP CA . 27345 1 258 . 1 1 49 49 TRP CB C 13 31.974 0.055 . 1 . . . . . 37 TRP CB . 27345 1 259 . 1 1 49 49 TRP N N 15 123.223 0.009 . 1 . . . . . 37 TRP N . 27345 1 260 . 1 1 50 50 GLU H H 1 9.007 0.002 . 1 . . . . . 38 GLU H . 27345 1 261 . 1 1 50 50 GLU HA H 1 5.089 0.000 . 1 . . . . . 38 GLU HA . 27345 1 262 . 1 1 50 50 GLU HB2 H 1 1.895 0.000 . 2 . . . . . 38 GLU HB2 . 27345 1 263 . 1 1 50 50 GLU HB3 H 1 2.088 0.000 . 2 . . . . . 38 GLU HB3 . 27345 1 264 . 1 1 50 50 GLU C C 13 176.074 0.000 . 1 . . . . . 38 GLU C . 27345 1 265 . 1 1 50 50 GLU CA C 13 55.813 0.003 . 1 . . . . . 38 GLU CA . 27345 1 266 . 1 1 50 50 GLU CB C 13 30.898 0.029 . 1 . . . . . 38 GLU CB . 27345 1 267 . 1 1 50 50 GLU N N 15 123.686 0.013 . 1 . . . . . 38 GLU N . 27345 1 268 . 1 1 51 51 VAL H H 1 9.126 0.002 . 1 . . . . . 39 VAL H . 27345 1 269 . 1 1 51 51 VAL HA H 1 5.359 0.000 . 1 . . . . . 39 VAL HA . 27345 1 270 . 1 1 51 51 VAL HB H 1 2.101 0.000 . 1 . . . . . 39 VAL HB . 27345 1 271 . 1 1 51 51 VAL C C 13 172.757 0.000 . 1 . . . . . 39 VAL C . 27345 1 272 . 1 1 51 51 VAL CA C 13 58.937 0.018 . 1 . . . . . 39 VAL CA . 27345 1 273 . 1 1 51 51 VAL CB C 13 36.115 0.001 . 1 . . . . . 39 VAL CB . 27345 1 274 . 1 1 51 51 VAL N N 15 121.462 0.014 . 1 . . . . . 39 VAL N . 27345 1 275 . 1 1 52 52 GLU H H 1 9.124 0.003 . 1 . . . . . 40 GLU H . 27345 1 276 . 1 1 52 52 GLU HA H 1 5.479 0.000 . 1 . . . . . 40 GLU HA . 27345 1 277 . 1 1 52 52 GLU HB2 H 1 1.665 0.000 . 2 . . . . . 40 GLU HB2 . 27345 1 278 . 1 1 52 52 GLU HB3 H 1 1.920 0.000 . 2 . . . . . 40 GLU HB3 . 27345 1 279 . 1 1 52 52 GLU C C 13 175.526 0.000 . 1 . . . . . 40 GLU C . 27345 1 280 . 1 1 52 52 GLU CA C 13 54.382 0.040 . 1 . . . . . 40 GLU CA . 27345 1 281 . 1 1 52 52 GLU CB C 13 35.170 0.030 . 1 . . . . . 40 GLU CB . 27345 1 282 . 1 1 52 52 GLU N N 15 118.576 0.023 . 1 . . . . . 40 GLU N . 27345 1 283 . 1 1 53 53 LEU H H 1 9.083 0.002 . 1 . . . . . 41 LEU H . 27345 1 284 . 1 1 53 53 LEU CB C 13 45.762 0.000 . 1 . . . . . 41 LEU CB . 27345 1 285 . 1 1 53 53 LEU N N 15 128.311 0.023 . 1 . . . . . 41 LEU N . 27345 1 286 . 1 1 54 54 ARG C C 13 174.653 0.000 . 1 . . . . . 42 ARG C . 27345 1 287 . 1 1 54 54 ARG CA C 13 58.228 0.000 . 1 . . . . . 42 ARG CA . 27345 1 288 . 1 1 55 55 TRP H H 1 8.374 0.002 . 1 . . . . . 43 TRP H . 27345 1 289 . 1 1 55 55 TRP HA H 1 4.178 0.000 . 1 . . . . . 43 TRP HA . 27345 1 290 . 1 1 55 55 TRP HB2 H 1 3.446 0.000 . 2 . . . . . 43 TRP HB2 . 27345 1 291 . 1 1 55 55 TRP HB3 H 1 3.773 0.000 . 2 . . . . . 43 TRP HB3 . 27345 1 292 . 1 1 55 55 TRP C C 13 174.682 0.000 . 1 . . . . . 43 TRP C . 27345 1 293 . 1 1 55 55 TRP CA C 13 59.837 0.000 . 1 . . . . . 43 TRP CA . 27345 1 294 . 1 1 55 55 TRP CB C 13 26.862 0.000 . 1 . . . . . 43 TRP CB . 27345 1 295 . 1 1 55 55 TRP N N 15 107.618 0.028 . 1 . . . . . 43 TRP N . 27345 1 296 . 1 1 56 56 LYS H H 1 8.095 0.001 . 1 . . . . . 44 LYS H . 27345 1 297 . 1 1 56 56 LYS HA H 1 4.717 0.000 . 1 . . . . . 44 LYS HA . 27345 1 298 . 1 1 56 56 LYS HB2 H 1 1.940 0.000 . 2 . . . . . 44 LYS HB2 . 27345 1 299 . 1 1 56 56 LYS HB3 H 1 2.054 0.000 . 2 . . . . . 44 LYS HB3 . 27345 1 300 . 1 1 56 56 LYS C C 13 174.619 0.000 . 1 . . . . . 44 LYS C . 27345 1 301 . 1 1 56 56 LYS CA C 13 55.363 0.016 . 1 . . . . . 44 LYS CA . 27345 1 302 . 1 1 56 56 LYS CB C 13 34.036 0.010 . 1 . . . . . 44 LYS CB . 27345 1 303 . 1 1 56 56 LYS N N 15 123.589 0.013 . 1 . . . . . 44 LYS N . 27345 1 304 . 1 1 57 57 ARG H H 1 8.606 0.002 . 1 . . . . . 45 ARG H . 27345 1 305 . 1 1 57 57 ARG HA H 1 5.775 0.000 . 1 . . . . . 45 ARG HA . 27345 1 306 . 1 1 57 57 ARG HB2 H 1 1.771 0.000 . 2 . . . . . 45 ARG HB2 . 27345 1 307 . 1 1 57 57 ARG HB3 H 1 2.015 0.000 . 2 . . . . . 45 ARG HB3 . 27345 1 308 . 1 1 57 57 ARG C C 13 177.040 0.000 . 1 . . . . . 45 ARG C . 27345 1 309 . 1 1 57 57 ARG CA C 13 54.416 0.024 . 1 . . . . . 45 ARG CA . 27345 1 310 . 1 1 57 57 ARG CB C 13 33.560 0.083 . 1 . . . . . 45 ARG CB . 27345 1 311 . 1 1 57 57 ARG N N 15 122.678 0.018 . 1 . . . . . 45 ARG N . 27345 1 312 . 1 1 58 58 GLY H H 1 8.742 0.002 . 1 . . . . . 46 GLY H . 27345 1 313 . 1 1 58 58 GLY HA2 H 1 4.322 0.000 . 2 . . . . . 46 GLY HA2 . 27345 1 314 . 1 1 58 58 GLY HA3 H 1 3.842 0.000 . 2 . . . . . 46 GLY HA3 . 27345 1 315 . 1 1 58 58 GLY C C 13 170.541 0.000 . 1 . . . . . 46 GLY C . 27345 1 316 . 1 1 58 58 GLY CA C 13 45.442 0.012 . 1 . . . . . 46 GLY CA . 27345 1 317 . 1 1 58 58 GLY N N 15 107.721 0.021 . 1 . . . . . 46 GLY N . 27345 1 318 . 1 1 59 59 LEU H H 1 8.846 0.001 . 1 . . . . . 47 LEU H . 27345 1 319 . 1 1 59 59 LEU HA H 1 5.500 0.000 . 1 . . . . . 47 LEU HA . 27345 1 320 . 1 1 59 59 LEU HB2 H 1 1.606 0.000 . 1 . . . . . 47 LEU HB2 . 27345 1 321 . 1 1 59 59 LEU C C 13 177.726 0.000 . 1 . . . . . 47 LEU C . 27345 1 322 . 1 1 59 59 LEU CA C 13 54.522 0.010 . 1 . . . . . 47 LEU CA . 27345 1 323 . 1 1 59 59 LEU CB C 13 44.775 0.000 . 1 . . . . . 47 LEU CB . 27345 1 324 . 1 1 59 59 LEU N N 15 119.448 0.004 . 1 . . . . . 47 LEU N . 27345 1 325 . 1 1 60 60 VAL H H 1 9.324 0.003 . 1 . . . . . 48 VAL H . 27345 1 326 . 1 1 60 60 VAL CA C 13 57.252 0.000 . 1 . . . . . 48 VAL CA . 27345 1 327 . 1 1 60 60 VAL CB C 13 33.814 0.000 . 1 . . . . . 48 VAL CB . 27345 1 328 . 1 1 60 60 VAL N N 15 112.314 0.021 . 1 . . . . . 48 VAL N . 27345 1 329 . 1 1 61 61 PRO HA H 1 3.688 0.000 . 1 . . . . . 49 PRO HA . 27345 1 330 . 1 1 61 61 PRO HB2 H 1 1.204 0.000 . 2 . . . . . 49 PRO HB2 . 27345 1 331 . 1 1 61 61 PRO HB3 H 1 1.426 0.000 . 2 . . . . . 49 PRO HB3 . 27345 1 332 . 1 1 61 61 PRO C C 13 179.496 0.000 . 1 . . . . . 49 PRO C . 27345 1 333 . 1 1 61 61 PRO CA C 13 61.136 0.000 . 1 . . . . . 49 PRO CA . 27345 1 334 . 1 1 61 61 PRO CB C 13 30.492 0.000 . 1 . . . . . 49 PRO CB . 27345 1 335 . 1 1 62 62 SER H H 1 8.195 0.003 . 1 . . . . . 50 SER H . 27345 1 336 . 1 1 62 62 SER C C 13 174.736 0.000 . 1 . . . . . 50 SER C . 27345 1 337 . 1 1 62 62 SER N N 15 120.611 0.030 . 1 . . . . . 50 SER N . 27345 1 338 . 1 1 63 63 ASN H H 1 8.168 0.001 . 1 . . . . . 51 ASN H . 27345 1 339 . 1 1 63 63 ASN HA H 1 4.659 0.000 . 1 . . . . . 51 ASN HA . 27345 1 340 . 1 1 63 63 ASN HB2 H 1 2.695 0.000 . 2 . . . . . 51 ASN HB2 . 27345 1 341 . 1 1 63 63 ASN HB3 H 1 2.982 0.000 . 2 . . . . . 51 ASN HB3 . 27345 1 342 . 1 1 63 63 ASN C C 13 175.336 0.000 . 1 . . . . . 51 ASN C . 27345 1 343 . 1 1 63 63 ASN CA C 13 53.486 0.006 . 1 . . . . . 51 ASN CA . 27345 1 344 . 1 1 63 63 ASN CB C 13 36.304 0.003 . 1 . . . . . 51 ASN CB . 27345 1 345 . 1 1 63 63 ASN N N 15 115.239 0.009 . 1 . . . . . 51 ASN N . 27345 1 346 . 1 1 64 64 TYR H H 1 7.917 0.001 . 1 . . . . . 52 TYR H . 27345 1 347 . 1 1 64 64 TYR C C 13 174.718 0.000 . 1 . . . . . 52 TYR C . 27345 1 348 . 1 1 64 64 TYR CA C 13 58.510 0.034 . 1 . . . . . 52 TYR CA . 27345 1 349 . 1 1 64 64 TYR CB C 13 39.243 0.008 . 1 . . . . . 52 TYR CB . 27345 1 350 . 1 1 64 64 TYR N N 15 119.244 0.015 . 1 . . . . . 52 TYR N . 27345 1 351 . 1 1 65 65 VAL H H 1 7.186 0.002 . 1 . . . . . 53 VAL H . 27345 1 352 . 1 1 65 65 VAL HA H 1 5.351 0.000 . 1 . . . . . 53 VAL HA . 27345 1 353 . 1 1 65 65 VAL HB H 1 1.638 0.000 . 1 . . . . . 53 VAL HB . 27345 1 354 . 1 1 65 65 VAL C C 13 173.451 0.000 . 1 . . . . . 53 VAL C . 27345 1 355 . 1 1 65 65 VAL CA C 13 58.031 0.035 . 1 . . . . . 53 VAL CA . 27345 1 356 . 1 1 65 65 VAL CB C 13 35.428 0.016 . 1 . . . . . 53 VAL CB . 27345 1 357 . 1 1 65 65 VAL N N 15 109.782 0.049 . 1 . . . . . 53 VAL N . 27345 1 358 . 1 1 66 66 GLU H H 1 8.725 0.002 . 1 . . . . . 54 GLU H . 27345 1 359 . 1 1 66 66 GLU HA H 1 4.827 0.000 . 1 . . . . . 54 GLU HA . 27345 1 360 . 1 1 66 66 GLU HB2 H 1 1.910 0.000 . 2 . . . . . 54 GLU HB2 . 27345 1 361 . 1 1 66 66 GLU HB3 H 1 2.020 0.000 . 2 . . . . . 54 GLU HB3 . 27345 1 362 . 1 1 66 66 GLU C C 13 174.900 0.000 . 1 . . . . . 54 GLU C . 27345 1 363 . 1 1 66 66 GLU CA C 13 53.832 0.020 . 1 . . . . . 54 GLU CA . 27345 1 364 . 1 1 66 66 GLU CB C 13 33.848 0.007 . 1 . . . . . 54 GLU CB . 27345 1 365 . 1 1 66 66 GLU N N 15 118.778 0.010 . 1 . . . . . 54 GLU N . 27345 1 366 . 1 1 67 67 LYS H H 1 8.717 0.001 . 1 . . . . . 55 LYS H . 27345 1 367 . 1 1 67 67 LYS HA H 1 4.362 0.000 . 1 . . . . . 55 LYS HA . 27345 1 368 . 1 1 67 67 LYS HB2 H 1 1.904 0.000 . 1 . . . . . 55 LYS HB2 . 27345 1 369 . 1 1 67 67 LYS C C 13 175.656 0.000 . 1 . . . . . 55 LYS C . 27345 1 370 . 1 1 67 67 LYS CA C 13 57.927 0.001 . 1 . . . . . 55 LYS CA . 27345 1 371 . 1 1 67 67 LYS CB C 13 32.739 0.000 . 1 . . . . . 55 LYS CB . 27345 1 372 . 1 1 67 67 LYS N N 15 124.512 0.009 . 1 . . . . . 55 LYS N . 27345 1 373 . 1 1 68 68 LEU H H 1 7.869 0.002 . 1 . . . . . 56 LEU H . 27345 1 374 . 1 1 68 68 LEU CA C 13 56.981 0.000 . 1 . . . . . 56 LEU CA . 27345 1 375 . 1 1 68 68 LEU CB C 13 43.808 0.000 . 1 . . . . . 56 LEU CB . 27345 1 376 . 1 1 68 68 LEU N N 15 130.757 0.022 . 1 . . . . . 56 LEU N . 27345 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 27345 _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' . . . 27345 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 . -5.5 . . 0.3 . . . . 2 GLU N . 2 GLU H 27345 1 2 DNH . 1 1 15 15 PHE N N 15 . . 1 1 15 15 PHE H H 1 . 7.7 . . 0.2 . . . . 3 PHE N . 3 PHE H 27345 1 3 DNH . 1 1 16 16 VAL N N 15 . . 1 1 16 16 VAL H H 1 . 8.7 . . 0.4 . . . . 4 VAL N . 4 VAL H 27345 1 4 DNH . 1 1 17 17 ARG N N 15 . . 1 1 17 17 ARG H H 1 . 5.2 . . 0.2 . . . . 5 ARG N . 5 ARG H 27345 1 5 DNH . 1 1 18 18 ALA N N 15 . . 1 1 18 18 ALA H H 1 . -5.8 . . 0.4 . . . . 6 ALA N . 6 ALA H 27345 1 6 DNH . 1 1 19 19 LEU N N 15 . . 1 1 19 19 LEU H H 1 . -16.3 . . 0.4 . . . . 7 LEU N . 7 LEU H 27345 1 7 DNH . 1 1 21 21 ASP N N 15 . . 1 1 21 21 ASP H H 1 . 2.4 . . 0.2 . . . . 9 ASP N . 9 ASP H 27345 1 8 DNH . 1 1 22 22 TYR N N 15 . . 1 1 22 22 TYR H H 1 . -6.1 . . 0.2 . . . . 10 TYR N . 10 TYR H 27345 1 9 DNH . 1 1 24 24 ALA N N 15 . . 1 1 24 24 ALA H H 1 . -12.1 . . 0.3 . . . . 12 ALA N . 12 ALA H 27345 1 10 DNH . 1 1 25 25 LYS N N 15 . . 1 1 25 25 LYS H H 1 . 15.4 . . 0.3 . . . . 13 LYS N . 13 LYS H 27345 1 11 DNH . 1 1 26 26 SER N N 15 . . 1 1 26 26 SER H H 1 . -5.7 . . 0.1 . . . . 14 SER N . 14 SER H 27345 1 12 DNH . 1 1 28 28 ASP N N 15 . . 1 1 28 28 ASP H H 1 . -5.2 . . 0.2 . . . . 16 ASP N . 16 ASP H 27345 1 13 DNH . 1 1 29 29 GLU N N 15 . . 1 1 29 29 GLU H H 1 . 15.4 . . 0.2 . . . . 17 GLU N . 17 GLU H 27345 1 14 DNH . 1 1 30 30 LEU N N 15 . . 1 1 30 30 LEU H H 1 . 8.2 . . 0.2 . . . . 18 LEU N . 18 LEU H 27345 1 15 DNH . 1 1 31 31 SER N N 15 . . 1 1 31 31 SER H H 1 . 1.9 . . 0.1 . . . . 19 SER N . 19 SER H 27345 1 16 DNH . 1 1 32 32 PHE N N 15 . . 1 1 32 32 PHE H H 1 . -0.5 . . 0.2 . . . . 20 PHE N . 20 PHE H 27345 1 17 DNH . 1 1 33 33 LYS N N 15 . . 1 1 33 33 LYS H H 1 . 3.7 . . 0.2 . . . . 21 LYS N . 21 LYS H 27345 1 18 DNH . 1 1 34 34 GLU N N 15 . . 1 1 34 34 GLU H H 1 . 13.4 . . 0.3 . . . . 22 GLU N . 22 GLU H 27345 1 19 DNH . 1 1 35 35 GLY N N 15 . . 1 1 35 35 GLY H H 1 . -9.8 . . 0.7 . . . . 23 GLY N . 23 GLY H 27345 1 20 DNH . 1 1 38 38 LEU N N 15 . . 1 1 38 38 LEU H H 1 . 7.4 . . 0.6 . . . . 26 LEU N . 26 LEU H 27345 1 21 DNH . 1 1 40 40 VAL N N 15 . . 1 1 40 40 VAL H H 1 . 1.2 . . 0.4 . . . . 28 VAL N . 28 VAL H 27345 1 22 DNH . 1 1 41 41 VAL N N 15 . . 1 1 41 41 VAL H H 1 . 9.1 . . 0.5 . . . . 29 VAL N . 29 VAL H 27345 1 23 DNH . 1 1 42 42 GLU N N 15 . . 1 1 42 42 GLU H H 1 . 12.4 . . 0.2 . . . . 30 GLU N . 30 GLU H 27345 1 24 DNH . 1 1 43 43 LYS N N 15 . . 1 1 43 43 LYS H H 1 . 12.0 . . 0.2 . . . . 31 LYS N . 31 LYS H 27345 1 25 DNH . 1 1 44 44 ASP N N 15 . . 1 1 44 44 ASP H H 1 . 2.2 . . 0.2 . . . . 32 ASP N . 32 ASP H 27345 1 26 DNH . 1 1 45 45 ASP N N 15 . . 1 1 45 45 ASP H H 1 . -3.0 . . 0.3 . . . . 33 ASP N . 33 ASP H 27345 1 27 DNH . 1 1 46 46 ASP N N 15 . . 1 1 46 46 ASP H H 1 . -2.1 . . 0.1 . . . . 34 ASP N . 34 ASP H 27345 1 28 DNH . 1 1 47 47 GLY N N 15 . . 1 1 47 47 GLY H H 1 . 6.7 . . 0.2 . . . . 35 GLY N . 35 GLY H 27345 1 29 DNH . 1 1 48 48 TRP N N 15 . . 1 1 48 48 TRP H H 1 . -4.2 . . 0.2 . . . . 36 TRP N . 36 TRP H 27345 1 30 DNH . 1 1 49 49 TRP N N 15 . . 1 1 49 49 TRP H H 1 . 6.5 . . 0.2 . . . . 37 TRP N . 37 TRP H 27345 1 31 DNH . 1 1 50 50 GLU N N 15 . . 1 1 50 50 GLU H H 1 . 16.1 . . 0.2 . . . . 38 GLU N . 38 GLU H 27345 1 32 DNH . 1 1 51 51 VAL N N 15 . . 1 1 51 51 VAL H H 1 . 12.8 . . 0.3 . . . . 39 VAL N . 39 VAL H 27345 1 33 DNH . 1 1 52 52 GLU N N 15 . . 1 1 52 52 GLU H H 1 . 7.5 . . 0.2 . . . . 40 GLU N . 40 GLU H 27345 1 34 DNH . 1 1 53 53 LEU N N 15 . . 1 1 53 53 LEU H H 1 . -4.8 . . 0.3 . . . . 41 LEU N . 41 LEU H 27345 1 35 DNH . 1 1 55 55 TRP N N 15 . . 1 1 55 55 TRP H H 1 . 11.1 . . 0.6 . . . . 43 TRP N . 43 TRP H 27345 1 36 DNH . 1 1 56 56 LYS N N 15 . . 1 1 56 56 LYS H H 1 . -7.9 . . 0.2 . . . . 44 LYS N . 44 LYS H 27345 1 37 DNH . 1 1 57 57 ARG N N 15 . . 1 1 57 57 ARG H H 1 . 1.6 . . 0.2 . . . . 45 ARG N . 45 ARG H 27345 1 38 DNH . 1 1 58 58 GLY N N 15 . . 1 1 58 58 GLY H H 1 . 5.8 . . 0.2 . . . . 46 GLY N . 46 GLY H 27345 1 39 DNH . 1 1 59 59 LEU N N 15 . . 1 1 59 59 LEU H H 1 . 5.6 . . 0.3 . . . . 47 LEU N . 47 LEU H 27345 1 40 DNH . 1 1 60 60 VAL N N 15 . . 1 1 60 60 VAL H H 1 . 16.5 . . 0.2 . . . . 48 VAL N . 48 VAL H 27345 1 41 DNH . 1 1 62 62 SER N N 15 . . 1 1 62 62 SER H H 1 . -18.6 . . 0.4 . . . . 50 SER N . 50 SER H 27345 1 42 DNH . 1 1 63 63 ASN N N 15 . . 1 1 63 63 ASN H H 1 . -8.6 . . 0.2 . . . . 51 ASN N . 51 ASN H 27345 1 43 DNH . 1 1 64 64 TYR N N 15 . . 1 1 64 64 TYR H H 1 . -6.9 . . 0.2 . . . . 52 TYR N . 52 TYR H 27345 1 44 DNH . 1 1 66 66 GLU N N 15 . . 1 1 66 66 GLU H H 1 . -4.6 . . 0.2 . . . . 54 GLU N . 54 GLU H 27345 1 45 DNH . 1 1 67 67 LYS N N 15 . . 1 1 67 67 LYS H H 1 . -5.0 . . 0.2 . . . . 55 LYS N . 55 LYS H 27345 1 stop_ save_