data_11589 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11589 _Entry.Title ; A GB1-gp41 fusion protein containing hydrophobic pocket binding domain residues of gp41 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-06 _Entry.Accession_date 2015-03-06 _Entry.Last_release_date 2015-01-20 _Entry.Original_release_date 2015-01-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.61 _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 Joseph Walsh . D . . 11589 2 Shidong Chu . . . . 11589 3 Shao-Qing Zhang . . . . 11589 4 Miriam Gochin . . . . 11589 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11589 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 162 11589 '15N chemical shifts' 86 11589 '1H chemical shifts' 86 11589 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-12-11 . original BMRB . 11589 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11589 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/protein/gzv006 _Citation.PubMed_ID 25792539 _Citation.Full_citation . _Citation.Title ; Design and characterization of swapped-domain constructs of HIV-1 glycoprotein-41 as receptors for drug discovery. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Eng. Des. Sel.' _Citation.Journal_name_full 'Protein engineering, design & selection : PEDS' _Citation.Journal_volume 28 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1741-0126 _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 107 _Citation.Page_last 116 _Citation.Year 2015 _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 Joseph Walsh . D . . 11589 1 2 Shidong Chu . . . . 11589 1 3 Shao-Qing Zhang . . . . 11589 1 4 Miriam Gochin . . . . 11589 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11589 _Assembly.ID 1 _Assembly.Name GB1(i635) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 10696.3 _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 'gp41 hydrophobic pocket binding domain' 1 $GB1(i635) A . yes native no no . . . 11589 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GB1(i635) _Entity.Sf_category entity _Entity.Sf_framecode GB1(i635) _Entity.Entry_ID 11589 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GB1(i635) _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 ; MGSSHHHHHHSGGSMQYKLI LNGKTLKGETTTEAVDAATA EKVFKQYANDNGVDGEWTYD DATKTFTVTEGGSGGSNKSL EQKANHETWEAWDREI ; _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 96 _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 10696.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 11589 1 2 2 GLY . 11589 1 3 3 SER . 11589 1 4 4 SER . 11589 1 5 5 HIS . 11589 1 6 6 HIS . 11589 1 7 7 HIS . 11589 1 8 8 HIS . 11589 1 9 9 HIS . 11589 1 10 10 HIS . 11589 1 11 11 SER . 11589 1 12 12 GLY . 11589 1 13 13 GLY . 11589 1 14 14 SER . 11589 1 15 15 MET . 11589 1 16 16 GLN . 11589 1 17 17 TYR . 11589 1 18 18 LYS . 11589 1 19 19 LEU . 11589 1 20 20 ILE . 11589 1 21 21 LEU . 11589 1 22 22 ASN . 11589 1 23 23 GLY . 11589 1 24 24 LYS . 11589 1 25 25 THR . 11589 1 26 26 LEU . 11589 1 27 27 LYS . 11589 1 28 28 GLY . 11589 1 29 29 GLU . 11589 1 30 30 THR . 11589 1 31 31 THR . 11589 1 32 32 THR . 11589 1 33 33 GLU . 11589 1 34 34 ALA . 11589 1 35 35 VAL . 11589 1 36 36 ASP . 11589 1 37 37 ALA . 11589 1 38 38 ALA . 11589 1 39 39 THR . 11589 1 40 40 ALA . 11589 1 41 41 GLU . 11589 1 42 42 LYS . 11589 1 43 43 VAL . 11589 1 44 44 PHE . 11589 1 45 45 LYS . 11589 1 46 46 GLN . 11589 1 47 47 TYR . 11589 1 48 48 ALA . 11589 1 49 49 ASN . 11589 1 50 50 ASP . 11589 1 51 51 ASN . 11589 1 52 52 GLY . 11589 1 53 53 VAL . 11589 1 54 54 ASP . 11589 1 55 55 GLY . 11589 1 56 56 GLU . 11589 1 57 57 TRP . 11589 1 58 58 THR . 11589 1 59 59 TYR . 11589 1 60 60 ASP . 11589 1 61 61 ASP . 11589 1 62 62 ALA . 11589 1 63 63 THR . 11589 1 64 64 LYS . 11589 1 65 65 THR . 11589 1 66 66 PHE . 11589 1 67 67 THR . 11589 1 68 68 VAL . 11589 1 69 69 THR . 11589 1 70 70 GLU . 11589 1 71 71 GLY . 11589 1 72 72 GLY . 11589 1 73 73 SER . 11589 1 74 74 GLY . 11589 1 75 75 GLY . 11589 1 76 76 SER . 11589 1 77 77 ASN . 11589 1 78 78 LYS . 11589 1 79 79 SER . 11589 1 80 80 LEU . 11589 1 81 81 GLU . 11589 1 82 82 GLN . 11589 1 83 83 LYS . 11589 1 84 84 ALA . 11589 1 85 85 ASN . 11589 1 86 86 HIS . 11589 1 87 87 GLU . 11589 1 88 88 THR . 11589 1 89 89 TRP . 11589 1 90 90 GLU . 11589 1 91 91 ALA . 11589 1 92 92 TRP . 11589 1 93 93 ASP . 11589 1 94 94 ARG . 11589 1 95 95 GLU . 11589 1 96 96 ILE . 11589 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 . MET 1 1 11589 1 . GLY 2 2 11589 1 . SER 3 3 11589 1 . SER 4 4 11589 1 . HIS 5 5 11589 1 . HIS 6 6 11589 1 . HIS 7 7 11589 1 . HIS 8 8 11589 1 . HIS 9 9 11589 1 . HIS 10 10 11589 1 . SER 11 11 11589 1 . GLY 12 12 11589 1 . GLY 13 13 11589 1 . SER 14 14 11589 1 . MET 15 15 11589 1 . GLN 16 16 11589 1 . TYR 17 17 11589 1 . LYS 18 18 11589 1 . LEU 19 19 11589 1 . ILE 20 20 11589 1 . LEU 21 21 11589 1 . ASN 22 22 11589 1 . GLY 23 23 11589 1 . LYS 24 24 11589 1 . THR 25 25 11589 1 . LEU 26 26 11589 1 . LYS 27 27 11589 1 . GLY 28 28 11589 1 . GLU 29 29 11589 1 . THR 30 30 11589 1 . THR 31 31 11589 1 . THR 32 32 11589 1 . GLU 33 33 11589 1 . ALA 34 34 11589 1 . VAL 35 35 11589 1 . ASP 36 36 11589 1 . ALA 37 37 11589 1 . ALA 38 38 11589 1 . THR 39 39 11589 1 . ALA 40 40 11589 1 . GLU 41 41 11589 1 . LYS 42 42 11589 1 . VAL 43 43 11589 1 . PHE 44 44 11589 1 . LYS 45 45 11589 1 . GLN 46 46 11589 1 . TYR 47 47 11589 1 . ALA 48 48 11589 1 . ASN 49 49 11589 1 . ASP 50 50 11589 1 . ASN 51 51 11589 1 . GLY 52 52 11589 1 . VAL 53 53 11589 1 . ASP 54 54 11589 1 . GLY 55 55 11589 1 . GLU 56 56 11589 1 . TRP 57 57 11589 1 . THR 58 58 11589 1 . TYR 59 59 11589 1 . ASP 60 60 11589 1 . ASP 61 61 11589 1 . ALA 62 62 11589 1 . THR 63 63 11589 1 . LYS 64 64 11589 1 . THR 65 65 11589 1 . PHE 66 66 11589 1 . THR 67 67 11589 1 . VAL 68 68 11589 1 . THR 69 69 11589 1 . GLU 70 70 11589 1 . GLY 71 71 11589 1 . GLY 72 72 11589 1 . SER 73 73 11589 1 . GLY 74 74 11589 1 . GLY 75 75 11589 1 . SER 76 76 11589 1 . ASN 77 77 11589 1 . LYS 78 78 11589 1 . SER 79 79 11589 1 . LEU 80 80 11589 1 . GLU 81 81 11589 1 . GLN 82 82 11589 1 . LYS 83 83 11589 1 . ALA 84 84 11589 1 . ASN 85 85 11589 1 . HIS 86 86 11589 1 . GLU 87 87 11589 1 . THR 88 88 11589 1 . TRP 89 89 11589 1 . GLU 90 90 11589 1 . ALA 91 91 11589 1 . TRP 92 92 11589 1 . ASP 93 93 11589 1 . ARG 94 94 11589 1 . GLU 95 95 11589 1 . ILE 96 96 11589 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 11589 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GB1(i635) . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . 11589 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 11589 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GB1(i635) . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pRK603 . . . 11589 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11589 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB1(i635) '[U-100% 13C; U-100% 15N]' . . 1 $GB1(i635) . protein . 1.3 2.1 mM . . . . 11589 1 2 MES 'natural abundance' . . . . . buffer 10 . . mM . . . . 11589 1 3 arginine 'natural abundance' . . . . . . 50 . . mM . . . . 11589 1 4 glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 11589 1 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 11589 1 6 D2O U-2H . . . . . solvent 10 . . % . . . . 11589 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11589 _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 . M 11589 1 pH 5.5 . pH 11589 1 pressure 1 . atm 11589 1 temperature 298 . K 11589 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11589 _Software.ID 1 _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' . . 11589 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11589 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 11589 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Swiss Federal Institute of Technology' . . 11589 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11589 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11589 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11589 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11589 3 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 11589 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11589 _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 . 800 . . . 11589 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 11589 _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 . . . . . . . . . . . . . . . . 11589 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11589 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 11589 _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 water protons . . . . ppm 4.773 na indirect 0.251449530 . . . . . 11589 1 H 1 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . 11589 1 N 15 water protons . . . . ppm 4.773 na indirect 0.101329118 . . . . . 11589 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 11589 _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' 1 $sample_1 isotropic 11589 1 2 '3D HNCACB' 1 $sample_1 isotropic 11589 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 3 3 SER H H 1 8.46 . . 1 . . . . . 3 SER H . 11589 1 2 . 1 1 3 3 SER CA C 13 58.25 . . 1 . . . . . 3 SER CA . 11589 1 3 . 1 1 3 3 SER CB C 13 63.77 . . 1 . . . . . 3 SER CB . 11589 1 4 . 1 1 3 3 SER N N 15 117.85 . . 1 . . . . . 3 SER N . 11589 1 5 . 1 1 10 10 HIS H H 1 8.62 . . 1 . . . . . 10 HIS H . 11589 1 6 . 1 1 10 10 HIS CA C 13 55.56 . . 1 . . . . . 10 HIS CA . 11589 1 7 . 1 1 10 10 HIS CB C 13 29.76 . . 1 . . . . . 10 HIS CB . 11589 1 8 . 1 1 10 10 HIS N N 15 121.44 . . 1 . . . . . 10 HIS N . 11589 1 9 . 1 1 11 11 SER H H 1 8.49 . . 1 . . . . . 11 SER H . 11589 1 10 . 1 1 11 11 SER CA C 13 58.28 . . 1 . . . . . 11 SER CA . 11589 1 11 . 1 1 11 11 SER CB C 13 63.93 . . 1 . . . . . 11 SER CB . 11589 1 12 . 1 1 11 11 SER N N 15 118.31 . . 1 . . . . . 11 SER N . 11589 1 13 . 1 1 12 12 GLY H H 1 8.52 . . 1 . . . . . 12 GLY H . 11589 1 14 . 1 1 12 12 GLY CA C 13 45.33 . . 1 . . . . . 12 GLY CA . 11589 1 15 . 1 1 12 12 GLY N N 15 111.27 . . 1 . . . . . 12 GLY N . 11589 1 16 . 1 1 13 13 GLY H H 1 8.31 . . 1 . . . . . 13 GLY H . 11589 1 17 . 1 1 13 13 GLY CA C 13 44.99 . . 1 . . . . . 13 GLY CA . 11589 1 18 . 1 1 13 13 GLY N N 15 108.68 . . 1 . . . . . 13 GLY N . 11589 1 19 . 1 1 14 14 SER H H 1 8.13 . . 1 . . . . . 14 SER H . 11589 1 20 . 1 1 14 14 SER CA C 13 58.58 . . 1 . . . . . 14 SER CA . 11589 1 21 . 1 1 14 14 SER CB C 13 64.14 . . 1 . . . . . 14 SER CB . 11589 1 22 . 1 1 14 14 SER N N 15 115.02 . . 1 . . . . . 14 SER N . 11589 1 23 . 1 1 15 15 MET H H 1 8.46 . . 1 . . . . . 15 MET H . 11589 1 24 . 1 1 15 15 MET CA C 13 54.54 . . 1 . . . . . 15 MET CA . 11589 1 25 . 1 1 15 15 MET CB C 13 35.37 . . 1 . . . . . 15 MET CB . 11589 1 26 . 1 1 15 15 MET N N 15 121.29 . . 1 . . . . . 15 MET N . 11589 1 27 . 1 1 16 16 GLN H H 1 7.99 . . 1 . . . . . 16 GLN H . 11589 1 28 . 1 1 16 16 GLN CA C 13 55.79 . . 1 . . . . . 16 GLN CA . 11589 1 29 . 1 1 16 16 GLN CB C 13 30.58 . . 1 . . . . . 16 GLN CB . 11589 1 30 . 1 1 16 16 GLN N N 15 119.46 . . 1 . . . . . 16 GLN N . 11589 1 31 . 1 1 17 17 TYR H H 1 9.19 . . 1 . . . . . 17 TYR H . 11589 1 32 . 1 1 17 17 TYR CA C 13 57.19 . . 1 . . . . . 17 TYR CA . 11589 1 33 . 1 1 17 17 TYR CB C 13 43.25 . . 1 . . . . . 17 TYR CB . 11589 1 34 . 1 1 17 17 TYR N N 15 124.96 . . 1 . . . . . 17 TYR N . 11589 1 35 . 1 1 18 18 LYS H H 1 9.07 . . 1 . . . . . 18 LYS H . 11589 1 36 . 1 1 18 18 LYS CA C 13 55.07 . . 1 . . . . . 18 LYS CA . 11589 1 37 . 1 1 18 18 LYS CB C 13 36.02 . . 1 . . . . . 18 LYS CB . 11589 1 38 . 1 1 18 18 LYS N N 15 122.27 . . 1 . . . . . 18 LYS N . 11589 1 39 . 1 1 19 19 LEU H H 1 8.57 . . 1 . . . . . 19 LEU H . 11589 1 40 . 1 1 19 19 LEU CA C 13 52.62 . . 1 . . . . . 19 LEU CA . 11589 1 41 . 1 1 19 19 LEU CB C 13 42.63 . . 1 . . . . . 19 LEU CB . 11589 1 42 . 1 1 19 19 LEU N N 15 126.33 . . 1 . . . . . 19 LEU N . 11589 1 43 . 1 1 20 20 ILE H H 1 9.04 . . 1 . . . . . 20 ILE H . 11589 1 44 . 1 1 20 20 ILE CA C 13 60.19 . . 1 . . . . . 20 ILE CA . 11589 1 45 . 1 1 20 20 ILE CB C 13 38.09 . . 1 . . . . . 20 ILE CB . 11589 1 46 . 1 1 20 20 ILE N N 15 126.27 . . 1 . . . . . 20 ILE N . 11589 1 47 . 1 1 21 21 LEU H H 1 8.66 . . 1 . . . . . 21 LEU H . 11589 1 48 . 1 1 21 21 LEU CA C 13 54.45 . . 1 . . . . . 21 LEU CA . 11589 1 49 . 1 1 21 21 LEU CB C 13 42.22 . . 1 . . . . . 21 LEU CB . 11589 1 50 . 1 1 21 21 LEU N N 15 125.77 . . 1 . . . . . 21 LEU N . 11589 1 51 . 1 1 22 22 ASN H H 1 8.80 . . 1 . . . . . 22 ASN H . 11589 1 52 . 1 1 22 22 ASN CA C 13 51.07 . . 1 . . . . . 22 ASN CA . 11589 1 53 . 1 1 22 22 ASN CB C 13 38.17 . . 1 . . . . . 22 ASN CB . 11589 1 54 . 1 1 22 22 ASN N N 15 125.52 . . 1 . . . . . 22 ASN N . 11589 1 55 . 1 1 23 23 GLY H H 1 7.91 . . 1 . . . . . 23 GLY H . 11589 1 56 . 1 1 23 23 GLY CA C 13 44.74 . . 1 . . . . . 23 GLY CA . 11589 1 57 . 1 1 23 23 GLY N N 15 109.96 . . 1 . . . . . 23 GLY N . 11589 1 58 . 1 1 24 24 LYS H H 1 9.21 . . 1 . . . . . 24 LYS H . 11589 1 59 . 1 1 24 24 LYS CA C 13 59.09 . . 1 . . . . . 24 LYS CA . 11589 1 60 . 1 1 24 24 LYS CB C 13 32.55 . . 1 . . . . . 24 LYS CB . 11589 1 61 . 1 1 24 24 LYS N N 15 121.21 . . 1 . . . . . 24 LYS N . 11589 1 62 . 1 1 25 25 THR H H 1 8.79 . . 1 . . . . . 25 THR H . 11589 1 63 . 1 1 25 25 THR CA C 13 61.82 . . 1 . . . . . 25 THR CA . 11589 1 64 . 1 1 25 25 THR CB C 13 69.62 . . 1 . . . . . 25 THR CB . 11589 1 65 . 1 1 25 25 THR N N 15 108.83 . . 1 . . . . . 25 THR N . 11589 1 66 . 1 1 26 26 LEU H H 1 7.32 . . 1 . . . . . 26 LEU H . 11589 1 67 . 1 1 26 26 LEU CA C 13 54.98 . . 1 . . . . . 26 LEU CA . 11589 1 68 . 1 1 26 26 LEU CB C 13 43.57 . . 1 . . . . . 26 LEU CB . 11589 1 69 . 1 1 26 26 LEU N N 15 124.96 . . 1 . . . . . 26 LEU N . 11589 1 70 . 1 1 27 27 LYS H H 1 8.11 . . 1 . . . . . 27 LYS H . 11589 1 71 . 1 1 27 27 LYS CA C 13 53.88 . . 1 . . . . . 27 LYS CA . 11589 1 72 . 1 1 27 27 LYS CB C 13 34.72 . . 1 . . . . . 27 LYS CB . 11589 1 73 . 1 1 27 27 LYS N N 15 123.94 . . 1 . . . . . 27 LYS N . 11589 1 74 . 1 1 28 28 GLY H H 1 8.38 . . 1 . . . . . 28 GLY H . 11589 1 75 . 1 1 28 28 GLY CA C 13 45.06 . . 1 . . . . . 28 GLY CA . 11589 1 76 . 1 1 28 28 GLY N N 15 109.46 . . 1 . . . . . 28 GLY N . 11589 1 77 . 1 1 29 29 GLU H H 1 8.36 . . 1 . . . . . 29 GLU H . 11589 1 78 . 1 1 29 29 GLU CA C 13 54.61 . . 1 . . . . . 29 GLU CA . 11589 1 79 . 1 1 29 29 GLU CB C 13 33.63 . . 1 . . . . . 29 GLU CB . 11589 1 80 . 1 1 29 29 GLU N N 15 118.77 . . 1 . . . . . 29 GLU N . 11589 1 81 . 1 1 30 30 THR H H 1 8.71 . . 1 . . . . . 30 THR H . 11589 1 82 . 1 1 30 30 THR CA C 13 60.53 . . 1 . . . . . 30 THR CA . 11589 1 83 . 1 1 30 30 THR CB C 13 69.42 . . 1 . . . . . 30 THR CB . 11589 1 84 . 1 1 30 30 THR N N 15 116.02 . . 1 . . . . . 30 THR N . 11589 1 85 . 1 1 31 31 THR H H 1 8.05 . . 1 . . . . . 31 THR H . 11589 1 86 . 1 1 31 31 THR CA C 13 59.88 . . 1 . . . . . 31 THR CA . 11589 1 87 . 1 1 31 31 THR CB C 13 73.22 . . 1 . . . . . 31 THR CB . 11589 1 88 . 1 1 31 31 THR N N 15 111.83 . . 1 . . . . . 31 THR N . 11589 1 89 . 1 1 32 32 THR H H 1 8.93 . . 1 . . . . . 32 THR H . 11589 1 90 . 1 1 32 32 THR CA C 13 62.20 . . 1 . . . . . 32 THR CA . 11589 1 91 . 1 1 32 32 THR CB C 13 69.83 . . 1 . . . . . 32 THR CB . 11589 1 92 . 1 1 32 32 THR N N 15 114.71 . . 1 . . . . . 32 THR N . 11589 1 93 . 1 1 33 33 GLU H H 1 8.00 . . 1 . . . . . 33 GLU H . 11589 1 94 . 1 1 33 33 GLU CA C 13 54.75 . . 1 . . . . . 33 GLU CA . 11589 1 95 . 1 1 33 33 GLU CB C 13 30.86 . . 1 . . . . . 33 GLU CB . 11589 1 96 . 1 1 33 33 GLU N N 15 124.46 . . 1 . . . . . 33 GLU N . 11589 1 97 . 1 1 34 34 ALA H H 1 9.26 . . 1 . . . . . 34 ALA H . 11589 1 98 . 1 1 34 34 ALA CA C 13 50.93 . . 1 . . . . . 34 ALA CA . 11589 1 99 . 1 1 34 34 ALA CB C 13 23.68 . . 1 . . . . . 34 ALA CB . 11589 1 100 . 1 1 34 34 ALA N N 15 125.15 . . 1 . . . . . 34 ALA N . 11589 1 101 . 1 1 35 35 VAL H H 1 8.39 . . 1 . . . . . 35 VAL H . 11589 1 102 . 1 1 35 35 VAL CA C 13 63.17 . . 1 . . . . . 35 VAL CA . 11589 1 103 . 1 1 35 35 VAL CB C 13 31.95 . . 1 . . . . . 35 VAL CB . 11589 1 104 . 1 1 35 35 VAL N N 15 114.46 . . 1 . . . . . 35 VAL N . 11589 1 105 . 1 1 36 36 ASP H H 1 7.32 . . 1 . . . . . 36 ASP H . 11589 1 106 . 1 1 36 36 ASP CA C 13 52.67 . . 1 . . . . . 36 ASP CA . 11589 1 107 . 1 1 36 36 ASP CB C 13 42.00 . . 1 . . . . . 36 ASP CB . 11589 1 108 . 1 1 36 36 ASP N N 15 114.71 . . 1 . . . . . 36 ASP N . 11589 1 109 . 1 1 37 37 ALA H H 1 8.38 . . 1 . . . . . 37 ALA H . 11589 1 110 . 1 1 37 37 ALA CA C 13 54.54 . . 1 . . . . . 37 ALA CA . 11589 1 111 . 1 1 37 37 ALA CB C 13 17.52 . . 1 . . . . . 37 ALA CB . 11589 1 112 . 1 1 37 37 ALA N N 15 121.60 . . 1 . . . . . 37 ALA N . 11589 1 113 . 1 1 38 38 ALA H H 1 8.02 . . 1 . . . . . 38 ALA H . 11589 1 114 . 1 1 38 38 ALA CA C 13 54.80 . . 1 . . . . . 38 ALA CA . 11589 1 115 . 1 1 38 38 ALA CB C 13 17.92 . . 1 . . . . . 38 ALA CB . 11589 1 116 . 1 1 38 38 ALA N N 15 120.40 . . 1 . . . . . 38 ALA N . 11589 1 117 . 1 1 39 39 THR H H 1 8.28 . . 1 . . . . . 39 THR H . 11589 1 118 . 1 1 39 39 THR CA C 13 66.96 . . 1 . . . . . 39 THR CA . 11589 1 119 . 1 1 39 39 THR CB C 13 67.72 . . 1 . . . . . 39 THR CB . 11589 1 120 . 1 1 39 39 THR N N 15 116.58 . . 1 . . . . . 39 THR N . 11589 1 121 . 1 1 40 40 ALA H H 1 7.02 . . 1 . . . . . 40 ALA H . 11589 1 122 . 1 1 40 40 ALA CA C 13 54.80 . . 1 . . . . . 40 ALA CA . 11589 1 123 . 1 1 40 40 ALA CB C 13 17.24 . . 1 . . . . . 40 ALA CB . 11589 1 124 . 1 1 40 40 ALA N N 15 123.58 . . 1 . . . . . 40 ALA N . 11589 1 125 . 1 1 41 41 GLU H H 1 8.30 . . 1 . . . . . 41 GLU H . 11589 1 126 . 1 1 41 41 GLU CA C 13 59.75 . . 1 . . . . . 41 GLU CA . 11589 1 127 . 1 1 41 41 GLU CB C 13 28.90 . . 1 . . . . . 41 GLU CB . 11589 1 128 . 1 1 41 41 GLU N N 15 116.50 . . 1 . . . . . 41 GLU N . 11589 1 129 . 1 1 42 42 LYS H H 1 7.00 . . 1 . . . . . 42 LYS H . 11589 1 130 . 1 1 42 42 LYS CA C 13 59.70 . . 1 . . . . . 42 LYS CA . 11589 1 131 . 1 1 42 42 LYS CB C 13 32.26 . . 1 . . . . . 42 LYS CB . 11589 1 132 . 1 1 42 42 LYS N N 15 116.92 . . 1 . . . . . 42 LYS N . 11589 1 133 . 1 1 43 43 VAL H H 1 7.30 . . 1 . . . . . 43 VAL H . 11589 1 134 . 1 1 43 43 VAL CA C 13 65.90 . . 1 . . . . . 43 VAL CA . 11589 1 135 . 1 1 43 43 VAL CB C 13 31.69 . . 1 . . . . . 43 VAL CB . 11589 1 136 . 1 1 43 43 VAL N N 15 120.65 . . 1 . . . . . 43 VAL N . 11589 1 137 . 1 1 44 44 PHE H H 1 8.43 . . 1 . . . . . 44 PHE H . 11589 1 138 . 1 1 44 44 PHE CA C 13 56.36 . . 1 . . . . . 44 PHE CA . 11589 1 139 . 1 1 44 44 PHE CB C 13 37.31 . . 1 . . . . . 44 PHE CB . 11589 1 140 . 1 1 44 44 PHE N N 15 120.63 . . 1 . . . . . 44 PHE N . 11589 1 141 . 1 1 45 45 LYS H H 1 9.12 . . 1 . . . . . 45 LYS H . 11589 1 142 . 1 1 45 45 LYS CA C 13 59.85 . . 1 . . . . . 45 LYS CA . 11589 1 143 . 1 1 45 45 LYS CB C 13 31.62 . . 1 . . . . . 45 LYS CB . 11589 1 144 . 1 1 45 45 LYS N N 15 122.96 . . 1 . . . . . 45 LYS N . 11589 1 145 . 1 1 46 46 GLN H H 1 7.42 . . 1 . . . . . 46 GLN H . 11589 1 146 . 1 1 46 46 GLN CA C 13 58.80 . . 1 . . . . . 46 GLN CA . 11589 1 147 . 1 1 46 46 GLN CB C 13 28.21 . . 1 . . . . . 46 GLN CB . 11589 1 148 . 1 1 46 46 GLN N N 15 119.65 . . 1 . . . . . 46 GLN N . 11589 1 149 . 1 1 47 47 TYR H H 1 8.21 . . 1 . . . . . 47 TYR H . 11589 1 150 . 1 1 47 47 TYR CA C 13 61.79 . . 1 . . . . . 47 TYR CA . 11589 1 151 . 1 1 47 47 TYR CB C 13 38.52 . . 1 . . . . . 47 TYR CB . 11589 1 152 . 1 1 47 47 TYR N N 15 120.96 . . 1 . . . . . 47 TYR N . 11589 1 153 . 1 1 48 48 ALA H H 1 9.16 . . 1 . . . . . 48 ALA H . 11589 1 154 . 1 1 48 48 ALA CA C 13 56.19 . . 1 . . . . . 48 ALA CA . 11589 1 155 . 1 1 48 48 ALA CB C 13 17.74 . . 1 . . . . . 48 ALA CB . 11589 1 156 . 1 1 48 48 ALA N N 15 122.65 . . 1 . . . . . 48 ALA N . 11589 1 157 . 1 1 49 49 ASN H H 1 8.26 . . 1 . . . . . 49 ASN H . 11589 1 158 . 1 1 49 49 ASN CA C 13 56.99 . . 1 . . . . . 49 ASN CA . 11589 1 159 . 1 1 49 49 ASN CB C 13 38.75 . . 1 . . . . . 49 ASN CB . 11589 1 160 . 1 1 49 49 ASN N N 15 117.64 . . 1 . . . . . 49 ASN N . 11589 1 161 . 1 1 50 50 ASP H H 1 8.90 . . 1 . . . . . 50 ASP H . 11589 1 162 . 1 1 50 50 ASP CA C 13 56.90 . . 1 . . . . . 50 ASP CA . 11589 1 163 . 1 1 50 50 ASP CB C 13 39.81 . . 1 . . . . . 50 ASP CB . 11589 1 164 . 1 1 50 50 ASP N N 15 121.46 . . 1 . . . . . 50 ASP N . 11589 1 165 . 1 1 51 51 ASN H H 1 7.36 . . 1 . . . . . 51 ASN H . 11589 1 166 . 1 1 51 51 ASN CA C 13 53.73 . . 1 . . . . . 51 ASN CA . 11589 1 167 . 1 1 51 51 ASN CB C 13 39.98 . . 1 . . . . . 51 ASN CB . 11589 1 168 . 1 1 51 51 ASN N N 15 115.33 . . 1 . . . . . 51 ASN N . 11589 1 169 . 1 1 52 52 GLY H H 1 7.77 . . 1 . . . . . 52 GLY H . 11589 1 170 . 1 1 52 52 GLY CA C 13 46.77 . . 1 . . . . . 52 GLY CA . 11589 1 171 . 1 1 52 52 GLY N N 15 108.21 . . 1 . . . . . 52 GLY N . 11589 1 172 . 1 1 53 53 VAL H H 1 8.10 . . 1 . . . . . 53 VAL H . 11589 1 173 . 1 1 53 53 VAL CA C 13 61.88 . . 1 . . . . . 53 VAL CA . 11589 1 174 . 1 1 53 53 VAL CB C 13 33.13 . . 1 . . . . . 53 VAL CB . 11589 1 175 . 1 1 53 53 VAL N N 15 120.71 . . 1 . . . . . 53 VAL N . 11589 1 176 . 1 1 54 54 ASP H H 1 8.43 . . 1 . . . . . 54 ASP H . 11589 1 177 . 1 1 54 54 ASP CA C 13 52.28 . . 1 . . . . . 54 ASP CA . 11589 1 178 . 1 1 54 54 ASP CB C 13 43.11 . . 1 . . . . . 54 ASP CB . 11589 1 179 . 1 1 54 54 ASP N N 15 127.21 . . 1 . . . . . 54 ASP N . 11589 1 180 . 1 1 55 55 GLY H H 1 7.97 . . 1 . . . . . 55 GLY H . 11589 1 181 . 1 1 55 55 GLY CA C 13 45.50 . . 1 . . . . . 55 GLY CA . 11589 1 182 . 1 1 55 55 GLY N N 15 107.58 . . 1 . . . . . 55 GLY N . 11589 1 183 . 1 1 56 56 GLU H H 1 7.95 . . 1 . . . . . 56 GLU H . 11589 1 184 . 1 1 56 56 GLU CA C 13 55.48 . . 1 . . . . . 56 GLU CA . 11589 1 185 . 1 1 56 56 GLU CB C 13 31.50 . . 1 . . . . . 56 GLU CB . 11589 1 186 . 1 1 56 56 GLU N N 15 120.56 . . 1 . . . . . 56 GLU N . 11589 1 187 . 1 1 57 57 TRP H H 1 9.32 . . 1 . . . . . 57 TRP H . 11589 1 188 . 1 1 57 57 TRP CA C 13 57.70 . . 1 . . . . . 57 TRP CA . 11589 1 189 . 1 1 57 57 TRP CB C 13 30.34 . . 1 . . . . . 57 TRP CB . 11589 1 190 . 1 1 57 57 TRP N N 15 128.46 . . 1 . . . . . 57 TRP N . 11589 1 191 . 1 1 58 58 THR H H 1 9.24 . . 1 . . . . . 58 THR H . 11589 1 192 . 1 1 58 58 THR CA C 13 60.49 . . 1 . . . . . 58 THR CA . 11589 1 193 . 1 1 58 58 THR CB C 13 72.18 . . 1 . . . . . 58 THR CB . 11589 1 194 . 1 1 58 58 THR N N 15 114.58 . . 1 . . . . . 58 THR N . 11589 1 195 . 1 1 59 59 TYR H H 1 8.56 . . 1 . . . . . 59 TYR H . 11589 1 196 . 1 1 59 59 TYR CA C 13 56.83 . . 1 . . . . . 59 TYR CA . 11589 1 197 . 1 1 59 59 TYR CB C 13 41.50 . . 1 . . . . . 59 TYR CB . 11589 1 198 . 1 1 59 59 TYR N N 15 120.69 . . 1 . . . . . 59 TYR N . 11589 1 199 . 1 1 60 60 ASP H H 1 7.64 . . 1 . . . . . 60 ASP H . 11589 1 200 . 1 1 60 60 ASP CA C 13 51.75 . . 1 . . . . . 60 ASP CA . 11589 1 201 . 1 1 60 60 ASP CB C 13 42.80 . . 1 . . . . . 60 ASP CB . 11589 1 202 . 1 1 60 60 ASP N N 15 128.46 . . 1 . . . . . 60 ASP N . 11589 1 203 . 1 1 61 61 ASP H H 1 8.51 . . 1 . . . . . 61 ASP H . 11589 1 204 . 1 1 61 61 ASP CA C 13 56.23 . . 1 . . . . . 61 ASP CA . 11589 1 205 . 1 1 61 61 ASP CB C 13 42.00 . . 1 . . . . . 61 ASP CB . 11589 1 206 . 1 1 61 61 ASP N N 15 124.83 . . 1 . . . . . 61 ASP N . 11589 1 207 . 1 1 62 62 ALA H H 1 8.27 . . 1 . . . . . 62 ALA H . 11589 1 208 . 1 1 62 62 ALA CA C 13 54.98 . . 1 . . . . . 62 ALA CA . 11589 1 209 . 1 1 62 62 ALA CB C 13 18.34 . . 1 . . . . . 62 ALA CB . 11589 1 210 . 1 1 62 62 ALA N N 15 119.83 . . 1 . . . . . 62 ALA N . 11589 1 211 . 1 1 63 63 THR H H 1 6.96 . . 1 . . . . . 63 THR H . 11589 1 212 . 1 1 63 63 THR CA C 13 60.33 . . 1 . . . . . 63 THR CA . 11589 1 213 . 1 1 63 63 THR CB C 13 70.07 . . 1 . . . . . 63 THR CB . 11589 1 214 . 1 1 63 63 THR N N 15 103.21 . . 1 . . . . . 63 THR N . 11589 1 215 . 1 1 64 64 LYS H H 1 7.80 . . 1 . . . . . 64 LYS H . 11589 1 216 . 1 1 64 64 LYS CA C 13 56.85 . . 1 . . . . . 64 LYS CA . 11589 1 217 . 1 1 64 64 LYS CB C 13 29.47 . . 1 . . . . . 64 LYS CB . 11589 1 218 . 1 1 64 64 LYS N N 15 123.27 . . 1 . . . . . 64 LYS N . 11589 1 219 . 1 1 65 65 THR H H 1 7.35 . . 1 . . . . . 65 THR H . 11589 1 220 . 1 1 65 65 THR CA C 13 62.15 . . 1 . . . . . 65 THR CA . 11589 1 221 . 1 1 65 65 THR CB C 13 71.88 . . 1 . . . . . 65 THR CB . 11589 1 222 . 1 1 65 65 THR N N 15 111.08 . . 1 . . . . . 65 THR N . 11589 1 223 . 1 1 66 66 PHE H H 1 10.36 . . 1 . . . . . 66 PHE H . 11589 1 224 . 1 1 66 66 PHE CA C 13 57.23 . . 1 . . . . . 66 PHE CA . 11589 1 225 . 1 1 66 66 PHE CB C 13 42.59 . . 1 . . . . . 66 PHE CB . 11589 1 226 . 1 1 66 66 PHE N N 15 130.90 . . 1 . . . . . 66 PHE N . 11589 1 227 . 1 1 67 67 THR H H 1 9.05 . . 1 . . . . . 67 THR H . 11589 1 228 . 1 1 67 67 THR CA C 13 61.55 . . 1 . . . . . 67 THR CA . 11589 1 229 . 1 1 67 67 THR CB C 13 70.98 . . 1 . . . . . 67 THR CB . 11589 1 230 . 1 1 67 67 THR N N 15 117.02 . . 1 . . . . . 67 THR N . 11589 1 231 . 1 1 68 68 VAL H H 1 8.20 . . 1 . . . . . 68 VAL H . 11589 1 232 . 1 1 68 68 VAL CA C 13 57.87 . . 1 . . . . . 68 VAL CA . 11589 1 233 . 1 1 68 68 VAL CB C 13 32.27 . . 1 . . . . . 68 VAL CB . 11589 1 234 . 1 1 68 68 VAL N N 15 123.21 . . 1 . . . . . 68 VAL N . 11589 1 235 . 1 1 69 69 THR H H 1 8.35 . . 1 . . . . . 69 THR H . 11589 1 236 . 1 1 69 69 THR CA C 13 60.84 . . 1 . . . . . 69 THR CA . 11589 1 237 . 1 1 69 69 THR CB C 13 70.37 . . 1 . . . . . 69 THR CB . 11589 1 238 . 1 1 69 69 THR N N 15 123.40 . . 1 . . . . . 69 THR N . 11589 1 239 . 1 1 70 70 GLU H H 1 8.18 . . 1 . . . . . 70 GLU H . 11589 1 240 . 1 1 70 70 GLU CA C 13 56.33 . . 1 . . . . . 70 GLU CA . 11589 1 241 . 1 1 70 70 GLU CB C 13 31.59 . . 1 . . . . . 70 GLU CB . 11589 1 242 . 1 1 70 70 GLU N N 15 129.40 . . 1 . . . . . 70 GLU N . 11589 1 243 . 1 1 71 71 GLY H H 1 8.88 . . 1 . . . . . 71 GLY H . 11589 1 244 . 1 1 71 71 GLY CA C 13 45.35 . . 1 . . . . . 71 GLY CA . 11589 1 245 . 1 1 71 71 GLY N N 15 113.21 . . 1 . . . . . 71 GLY N . 11589 1 246 . 1 1 72 72 GLY H H 1 8.31 . . 1 . . . . . 72 GLY H . 11589 1 247 . 1 1 72 72 GLY CA C 13 45.14 . . 1 . . . . . 72 GLY CA . 11589 1 248 . 1 1 72 72 GLY N N 15 108.66 . . 1 . . . . . 72 GLY N . 11589 1 249 . 1 1 73 73 SER H H 1 8.38 . . 1 . . . . . 73 SER H . 11589 1 250 . 1 1 73 73 SER CA C 13 58.55 . . 1 . . . . . 73 SER CA . 11589 1 251 . 1 1 73 73 SER CB C 13 63.89 . . 1 . . . . . 73 SER CB . 11589 1 252 . 1 1 73 73 SER N N 15 115.49 . . 1 . . . . . 73 SER N . 11589 1 253 . 1 1 74 74 GLY H H 1 8.58 . . 1 . . . . . 74 GLY H . 11589 1 254 . 1 1 74 74 GLY CA C 13 45.38 . . 1 . . . . . 74 GLY CA . 11589 1 255 . 1 1 74 74 GLY N N 15 111.08 . . 1 . . . . . 74 GLY N . 11589 1 256 . 1 1 75 75 GLY H H 1 8.31 . . 1 . . . . . 75 GLY H . 11589 1 257 . 1 1 75 75 GLY CA C 13 45.15 . . 1 . . . . . 75 GLY CA . 11589 1 258 . 1 1 75 75 GLY N N 15 108.71 . . 1 . . . . . 75 GLY N . 11589 1 259 . 1 1 76 76 SER H H 1 8.27 . . 1 . . . . . 76 SER H . 11589 1 260 . 1 1 76 76 SER CA C 13 58.35 . . 1 . . . . . 76 SER CA . 11589 1 261 . 1 1 76 76 SER CB C 13 63.79 . . 1 . . . . . 76 SER CB . 11589 1 262 . 1 1 76 76 SER N N 15 115.49 . . 1 . . . . . 76 SER N . 11589 1 263 . 1 1 77 77 ASN H H 1 8.51 . . 1 . . . . . 77 ASN H . 11589 1 264 . 1 1 77 77 ASN CA C 13 53.36 . . 1 . . . . . 77 ASN CA . 11589 1 265 . 1 1 77 77 ASN CB C 13 38.58 . . 1 . . . . . 77 ASN CB . 11589 1 266 . 1 1 77 77 ASN N N 15 120.77 . . 1 . . . . . 77 ASN N . 11589 1 267 . 1 1 78 78 LYS H H 1 8.27 . . 1 . . . . . 78 LYS H . 11589 1 268 . 1 1 78 78 LYS CA C 13 56.47 . . 1 . . . . . 78 LYS CA . 11589 1 269 . 1 1 78 78 LYS CB C 13 33.01 . . 1 . . . . . 78 LYS CB . 11589 1 270 . 1 1 78 78 LYS N N 15 121.83 . . 1 . . . . . 78 LYS N . 11589 1 271 . 1 1 80 80 LEU H H 1 8.21 . . 1 . . . . . 80 LEU H . 11589 1 272 . 1 1 80 80 LEU CA C 13 55.53 . . 1 . . . . . 80 LEU CA . 11589 1 273 . 1 1 80 80 LEU CB C 13 42.04 . . 1 . . . . . 80 LEU CB . 11589 1 274 . 1 1 80 80 LEU N N 15 123.56 . . 1 . . . . . 80 LEU N . 11589 1 275 . 1 1 81 81 GLU H H 1 8.24 . . 1 . . . . . 81 GLU H . 11589 1 276 . 1 1 81 81 GLU CA C 13 56.78 . . 1 . . . . . 81 GLU CA . 11589 1 277 . 1 1 81 81 GLU CB C 13 30.00 . . 1 . . . . . 81 GLU CB . 11589 1 278 . 1 1 81 81 GLU N N 15 121.05 . . 1 . . . . . 81 GLU N . 11589 1 279 . 1 1 82 82 GLN H H 1 8.26 . . 1 . . . . . 82 GLN H . 11589 1 280 . 1 1 82 82 GLN CA C 13 56.06 . . 1 . . . . . 82 GLN CA . 11589 1 281 . 1 1 82 82 GLN CB C 13 29.17 . . 1 . . . . . 82 GLN CB . 11589 1 282 . 1 1 82 82 GLN N N 15 121.15 . . 1 . . . . . 82 GLN N . 11589 1 283 . 1 1 83 83 LYS H H 1 8.24 . . 1 . . . . . 83 LYS H . 11589 1 284 . 1 1 83 83 LYS CA C 13 56.27 . . 1 . . . . . 83 LYS CA . 11589 1 285 . 1 1 83 83 LYS CB C 13 32.88 . . 1 . . . . . 83 LYS CB . 11589 1 286 . 1 1 83 83 LYS N N 15 122.21 . . 1 . . . . . 83 LYS N . 11589 1 287 . 1 1 84 84 ALA H H 1 8.23 . . 1 . . . . . 84 ALA H . 11589 1 288 . 1 1 84 84 ALA CA C 13 52.36 . . 1 . . . . . 84 ALA CA . 11589 1 289 . 1 1 84 84 ALA CB C 13 19.10 . . 1 . . . . . 84 ALA CB . 11589 1 290 . 1 1 84 84 ALA N N 15 124.39 . . 1 . . . . . 84 ALA N . 11589 1 291 . 1 1 85 85 ASN H H 1 8.28 . . 1 . . . . . 85 ASN H . 11589 1 292 . 1 1 85 85 ASN CA C 13 53.23 . . 1 . . . . . 85 ASN CA . 11589 1 293 . 1 1 85 85 ASN CB C 13 38.66 . . 1 . . . . . 85 ASN CB . 11589 1 294 . 1 1 85 85 ASN N N 15 117.60 . . 1 . . . . . 85 ASN N . 11589 1 295 . 1 1 86 86 HIS H H 1 8.33 . . 1 . . . . . 86 HIS H . 11589 1 296 . 1 1 86 86 HIS CA C 13 55.40 . . 1 . . . . . 86 HIS CA . 11589 1 297 . 1 1 86 86 HIS CB C 13 29.09 . . 1 . . . . . 86 HIS CB . 11589 1 298 . 1 1 86 86 HIS N N 15 118.65 . . 1 . . . . . 86 HIS N . 11589 1 299 . 1 1 87 87 GLU H H 1 8.47 . . 1 . . . . . 87 GLU H . 11589 1 300 . 1 1 87 87 GLU CA C 13 56.61 . . 1 . . . . . 87 GLU CA . 11589 1 301 . 1 1 87 87 GLU CB C 13 29.90 . . 1 . . . . . 87 GLU CB . 11589 1 302 . 1 1 87 87 GLU N N 15 121.52 . . 1 . . . . . 87 GLU N . 11589 1 303 . 1 1 88 88 THR H H 1 8.19 . . 1 . . . . . 88 THR H . 11589 1 304 . 1 1 88 88 THR CA C 13 62.13 . . 1 . . . . . 88 THR CA . 11589 1 305 . 1 1 88 88 THR CB C 13 69.60 . . 1 . . . . . 88 THR CB . 11589 1 306 . 1 1 88 88 THR N N 15 114.52 . . 1 . . . . . 88 THR N . 11589 1 307 . 1 1 89 89 TRP H H 1 7.94 . . 1 . . . . . 89 TRP H . 11589 1 308 . 1 1 89 89 TRP CA C 13 57.12 . . 1 . . . . . 89 TRP CA . 11589 1 309 . 1 1 89 89 TRP CB C 13 29.28 . . 1 . . . . . 89 TRP CB . 11589 1 310 . 1 1 89 89 TRP N N 15 122.21 . . 1 . . . . . 89 TRP N . 11589 1 311 . 1 1 90 90 GLU H H 1 8.04 . . 1 . . . . . 90 GLU H . 11589 1 312 . 1 1 90 90 GLU CA C 13 56.28 . . 1 . . . . . 90 GLU CA . 11589 1 313 . 1 1 90 90 GLU CB C 13 30.00 . . 1 . . . . . 90 GLU CB . 11589 1 314 . 1 1 90 90 GLU N N 15 121.97 . . 1 . . . . . 90 GLU N . 11589 1 315 . 1 1 91 91 ALA H H 1 8.03 . . 1 . . . . . 91 ALA H . 11589 1 316 . 1 1 91 91 ALA CA C 13 52.54 . . 1 . . . . . 91 ALA CA . 11589 1 317 . 1 1 91 91 ALA CB C 13 18.90 . . 1 . . . . . 91 ALA CB . 11589 1 318 . 1 1 91 91 ALA N N 15 123.75 . . 1 . . . . . 91 ALA N . 11589 1 319 . 1 1 92 92 TRP H H 1 7.82 . . 1 . . . . . 92 TRP H . 11589 1 320 . 1 1 92 92 TRP CA C 13 57.23 . . 1 . . . . . 92 TRP CA . 11589 1 321 . 1 1 92 92 TRP CB C 13 29.24 . . 1 . . . . . 92 TRP CB . 11589 1 322 . 1 1 92 92 TRP N N 15 119.15 . . 1 . . . . . 92 TRP N . 11589 1 323 . 1 1 93 93 ASP H H 1 8.05 . . 1 . . . . . 93 ASP H . 11589 1 324 . 1 1 93 93 ASP CA C 13 53.90 . . 1 . . . . . 93 ASP CA . 11589 1 325 . 1 1 93 93 ASP CB C 13 40.49 . . 1 . . . . . 93 ASP CB . 11589 1 326 . 1 1 93 93 ASP N N 15 121.02 . . 1 . . . . . 93 ASP N . 11589 1 327 . 1 1 94 94 ARG H H 1 8.32 . . 1 . . . . . 94 ARG H . 11589 1 328 . 1 1 94 94 ARG CA C 13 56.26 . . 1 . . . . . 94 ARG CA . 11589 1 329 . 1 1 94 94 ARG CB C 13 30.01 . . 1 . . . . . 94 ARG CB . 11589 1 330 . 1 1 94 94 ARG N N 15 122.02 . . 1 . . . . . 94 ARG N . 11589 1 331 . 1 1 96 96 ILE H H 1 7.69 . . 1 . . . . . 96 ILE H . 11589 1 332 . 1 1 96 96 ILE CA C 13 62.83 . . 1 . . . . . 96 ILE CA . 11589 1 333 . 1 1 96 96 ILE CB C 13 39.60 . . 1 . . . . . 96 ILE CB . 11589 1 334 . 1 1 96 96 ILE N N 15 125.86 . . 1 . . . . . 96 ILE N . 11589 1 stop_ save_