data_26703 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26703 _Entry.Title ; RDPheH25-117 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-06 _Entry.Accession_date 2015-11-06 _Entry.Last_release_date 2015-11-09 _Entry.Original_release_date 2015-11-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Shengnan Zhang . . . . 26703 2 Paul Fitzpatrick . P. . . 26703 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26703 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 26703 '15N chemical shifts' 70 26703 '1H chemical shifts' 71 26703 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 . . 2017-03-03 . original BMRB . 26703 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26703 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.M115.709998 _Citation.PubMed_ID 26823465 _Citation.Full_citation . _Citation.Title ; Identification of the Allosteric Site for Phenylalanine in Rat Phenylalanine Hydroxylase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 291 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 7418 _Citation.Page_last 7425 _Citation.Year 2016 _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 Shengnan Zhang . . . . 26703 1 2 Paul Fitzpatrick . P. . . 26703 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID allostery 26703 1 'binding site' 26703 1 'phenylalanine hydroxylase' 26703 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26703 _Assembly.ID 1 _Assembly.Name RDPheH25-117 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 . _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 RDPheH25-117 1 $RDPheH25-117 A . yes native no no . . . 26703 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RDPheH25-117 _Entity.Sf_category entity _Entity.Sf_framecode RDPheH25-117 _Entity.Entry_ID 26703 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RDPheH25-117 _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 ; IEDNSNQNGAISLIFSLKEE VGALAKVLRLFEENDINLTH IESRPSRLNKDEYEFFTYLD KRSKPVLGSIIKSLRNDIGA TVHELSRDKEKNT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 25,I _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 93 _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 25 ILE . 26703 1 2 26 GLU . 26703 1 3 27 ASP . 26703 1 4 28 ASN . 26703 1 5 29 SER . 26703 1 6 30 ASN . 26703 1 7 31 GLN . 26703 1 8 32 ASN . 26703 1 9 33 GLY . 26703 1 10 34 ALA . 26703 1 11 35 ILE . 26703 1 12 36 SER . 26703 1 13 37 LEU . 26703 1 14 38 ILE . 26703 1 15 39 PHE . 26703 1 16 40 SER . 26703 1 17 41 LEU . 26703 1 18 42 LYS . 26703 1 19 43 GLU . 26703 1 20 44 GLU . 26703 1 21 45 VAL . 26703 1 22 46 GLY . 26703 1 23 47 ALA . 26703 1 24 48 LEU . 26703 1 25 49 ALA . 26703 1 26 50 LYS . 26703 1 27 51 VAL . 26703 1 28 52 LEU . 26703 1 29 53 ARG . 26703 1 30 54 LEU . 26703 1 31 55 PHE . 26703 1 32 56 GLU . 26703 1 33 57 GLU . 26703 1 34 58 ASN . 26703 1 35 59 ASP . 26703 1 36 60 ILE . 26703 1 37 61 ASN . 26703 1 38 62 LEU . 26703 1 39 63 THR . 26703 1 40 64 HIS . 26703 1 41 65 ILE . 26703 1 42 66 GLU . 26703 1 43 67 SER . 26703 1 44 68 ARG . 26703 1 45 69 PRO . 26703 1 46 70 SER . 26703 1 47 71 ARG . 26703 1 48 72 LEU . 26703 1 49 73 ASN . 26703 1 50 74 LYS . 26703 1 51 75 ASP . 26703 1 52 76 GLU . 26703 1 53 77 TYR . 26703 1 54 78 GLU . 26703 1 55 79 PHE . 26703 1 56 80 PHE . 26703 1 57 81 THR . 26703 1 58 82 TYR . 26703 1 59 83 LEU . 26703 1 60 84 ASP . 26703 1 61 85 LYS . 26703 1 62 86 ARG . 26703 1 63 87 SER . 26703 1 64 88 LYS . 26703 1 65 89 PRO . 26703 1 66 90 VAL . 26703 1 67 91 LEU . 26703 1 68 92 GLY . 26703 1 69 93 SER . 26703 1 70 94 ILE . 26703 1 71 95 ILE . 26703 1 72 96 LYS . 26703 1 73 97 SER . 26703 1 74 98 LEU . 26703 1 75 99 ARG . 26703 1 76 100 ASN . 26703 1 77 101 ASP . 26703 1 78 102 ILE . 26703 1 79 103 GLY . 26703 1 80 104 ALA . 26703 1 81 105 THR . 26703 1 82 106 VAL . 26703 1 83 107 HIS . 26703 1 84 108 GLU . 26703 1 85 109 LEU . 26703 1 86 110 SER . 26703 1 87 111 ARG . 26703 1 88 112 ASP . 26703 1 89 113 LYS . 26703 1 90 114 GLU . 26703 1 91 115 LYS . 26703 1 92 116 ASN . 26703 1 93 117 THR . 26703 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 . ILE 1 1 26703 1 . GLU 2 2 26703 1 . ASP 3 3 26703 1 . ASN 4 4 26703 1 . SER 5 5 26703 1 . ASN 6 6 26703 1 . GLN 7 7 26703 1 . ASN 8 8 26703 1 . GLY 9 9 26703 1 . ALA 10 10 26703 1 . ILE 11 11 26703 1 . SER 12 12 26703 1 . LEU 13 13 26703 1 . ILE 14 14 26703 1 . PHE 15 15 26703 1 . SER 16 16 26703 1 . LEU 17 17 26703 1 . LYS 18 18 26703 1 . GLU 19 19 26703 1 . GLU 20 20 26703 1 . VAL 21 21 26703 1 . GLY 22 22 26703 1 . ALA 23 23 26703 1 . LEU 24 24 26703 1 . ALA 25 25 26703 1 . LYS 26 26 26703 1 . VAL 27 27 26703 1 . LEU 28 28 26703 1 . ARG 29 29 26703 1 . LEU 30 30 26703 1 . PHE 31 31 26703 1 . GLU 32 32 26703 1 . GLU 33 33 26703 1 . ASN 34 34 26703 1 . ASP 35 35 26703 1 . ILE 36 36 26703 1 . ASN 37 37 26703 1 . LEU 38 38 26703 1 . THR 39 39 26703 1 . HIS 40 40 26703 1 . ILE 41 41 26703 1 . GLU 42 42 26703 1 . SER 43 43 26703 1 . ARG 44 44 26703 1 . PRO 45 45 26703 1 . SER 46 46 26703 1 . ARG 47 47 26703 1 . LEU 48 48 26703 1 . ASN 49 49 26703 1 . LYS 50 50 26703 1 . ASP 51 51 26703 1 . GLU 52 52 26703 1 . TYR 53 53 26703 1 . GLU 54 54 26703 1 . PHE 55 55 26703 1 . PHE 56 56 26703 1 . THR 57 57 26703 1 . TYR 58 58 26703 1 . LEU 59 59 26703 1 . ASP 60 60 26703 1 . LYS 61 61 26703 1 . ARG 62 62 26703 1 . SER 63 63 26703 1 . LYS 64 64 26703 1 . PRO 65 65 26703 1 . VAL 66 66 26703 1 . LEU 67 67 26703 1 . GLY 68 68 26703 1 . SER 69 69 26703 1 . ILE 70 70 26703 1 . ILE 71 71 26703 1 . LYS 72 72 26703 1 . SER 73 73 26703 1 . LEU 74 74 26703 1 . ARG 75 75 26703 1 . ASN 76 76 26703 1 . ASP 77 77 26703 1 . ILE 78 78 26703 1 . GLY 79 79 26703 1 . ALA 80 80 26703 1 . THR 81 81 26703 1 . VAL 82 82 26703 1 . HIS 83 83 26703 1 . GLU 84 84 26703 1 . LEU 85 85 26703 1 . SER 86 86 26703 1 . ARG 87 87 26703 1 . ASP 88 88 26703 1 . LYS 89 89 26703 1 . GLU 90 90 26703 1 . LYS 91 91 26703 1 . ASN 92 92 26703 1 . THR 93 93 26703 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 26703 _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 $RDPheH25-117 . 10116 organism . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 26703 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 26703 _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 $RDPheH25-117 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 26703 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26703 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26703 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 26703 1 3 phenylalanine 'natural abundance' . . . . . . 5 . . mM . . . . 26703 1 4 leupeptin 'natural abundance' . . . . . . 1 . . uM . . . . 26703 1 5 'pepstain A' 'natural abundance' . . . . . . 1 . . uM . . . . 26703 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 26703 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 26703 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 26703 _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 pH 8 . pH 26703 1 pressure 1 . atm 26703 1 temperature 298 . K 26703 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 26703 _Software.ID 1 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26703 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26703 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26703 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26703 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26703 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26703 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 26703 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26703 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 26703 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 26703 _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 . 700 . . . 26703 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 26703 _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 . . . . . . . . . . . . . . . . 26703 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26703 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26703 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26703 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26703 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 26703 _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 . . . . . 26703 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26703 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26703 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 26703 _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' . . . 26703 1 2 '3D HNCA' . . . 26703 1 3 '3D HNCACB' . . . 26703 1 4 '3D CBCA(CO)NH' . . . 26703 1 5 '3D HN(CO)CA' . . . 26703 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ILE H H 1 7.927 . . . . . . . 25 I H . 26703 1 2 . 1 1 1 1 ILE CA C 13 61.505 . . . . . . . 25 I CA . 26703 1 3 . 1 1 1 1 ILE CB C 13 38.576 . . . . . . . 25 I CB . 26703 1 4 . 1 1 1 1 ILE N N 15 122.444 . . . . . . . 25 I N . 26703 1 5 . 1 1 2 2 GLU H H 1 8.392 . . . . . . . 26 E H . 26703 1 6 . 1 1 2 2 GLU CA C 13 56.582 . . . . . . . 26 E CA . 26703 1 7 . 1 1 2 2 GLU CB C 13 30.276 . . . . . . . 26 E CB . 26703 1 8 . 1 1 2 2 GLU N N 15 124.676 . . . . . . . 26 E N . 26703 1 9 . 1 1 7 7 GLN CA C 13 55.980 . . . . . . . 31 Q CA . 26703 1 10 . 1 1 7 7 GLN CB C 13 29.620 . . . . . . . 31 Q CB . 26703 1 11 . 1 1 8 8 ASN H H 1 8.051 . . . . . . . 32 N H . 26703 1 12 . 1 1 8 8 ASN CA C 13 54.800 . . . . . . . 32 N CA . 26703 1 13 . 1 1 8 8 ASN CB C 13 40.880 . . . . . . . 32 N CB . 26703 1 14 . 1 1 8 8 ASN N N 15 125.280 . . . . . . . 32 N N . 26703 1 15 . 1 1 9 9 GLY H H 1 8.200 . . . . . . . 33 G H . 26703 1 16 . 1 1 9 9 GLY CA C 13 45.430 . . . . . . . 33 G CA . 26703 1 17 . 1 1 9 9 GLY N N 15 114.100 . . . . . . . 33 G N . 26703 1 18 . 1 1 10 10 ALA H H 1 7.706 . . . . . . . 34 A H . 26703 1 19 . 1 1 10 10 ALA CA C 13 52.300 . . . . . . . 34 A CA . 26703 1 20 . 1 1 10 10 ALA CB C 13 20.148 . . . . . . . 34 A CB . 26703 1 21 . 1 1 10 10 ALA N N 15 122.136 . . . . . . . 34 A N . 26703 1 22 . 1 1 11 11 ILE H H 1 8.704 . . . . . . . 35 I H . 26703 1 23 . 1 1 11 11 ILE CA C 13 60.440 . . . . . . . 35 I CA . 26703 1 24 . 1 1 11 11 ILE CB C 13 39.982 . . . . . . . 35 I CB . 26703 1 25 . 1 1 11 11 ILE N N 15 120.873 . . . . . . . 35 I N . 26703 1 26 . 1 1 12 12 SER H H 1 8.502 . . . . . . . 36 S H . 26703 1 27 . 1 1 12 12 SER CA C 13 56.830 . . . . . . . 36 S CA . 26703 1 28 . 1 1 12 12 SER CB C 13 65.304 . . . . . . . 36 S CB . 26703 1 29 . 1 1 12 12 SER N N 15 121.204 . . . . . . . 36 S N . 26703 1 30 . 1 1 13 13 LEU H H 1 8.202 . . . . . . . 37 L H . 26703 1 31 . 1 1 13 13 LEU CA C 13 54.990 . . . . . . . 37 L CA . 26703 1 32 . 1 1 13 13 LEU CB C 13 44.950 . . . . . . . 37 L CB . 26703 1 33 . 1 1 13 13 LEU N N 15 125.322 . . . . . . . 37 L N . 26703 1 34 . 1 1 14 14 ILE H H 1 8.821 . . . . . . . 38 I H . 26703 1 35 . 1 1 14 14 ILE CA C 13 59.900 . . . . . . . 38 I CA . 26703 1 36 . 1 1 14 14 ILE CB C 13 40.967 . . . . . . . 38 I CB . 26703 1 37 . 1 1 14 14 ILE N N 15 128.004 . . . . . . . 38 I N . 26703 1 38 . 1 1 15 15 PHE CA C 13 54.707 . . . . . . . 39 F CA . 26703 1 39 . 1 1 15 15 PHE CB C 13 41.865 . . . . . . . 39 F CB . 26703 1 40 . 1 1 16 16 SER H H 1 9.459 . . . . . . . 40 S H . 26703 1 41 . 1 1 16 16 SER CA C 13 57.538 . . . . . . . 40 S CA . 26703 1 42 . 1 1 16 16 SER CB C 13 66.570 . . . . . . . 40 S CB . 26703 1 43 . 1 1 16 16 SER N N 15 115.917 . . . . . . . 40 S N . 26703 1 44 . 1 1 17 17 LEU H H 1 8.759 . . . . . . . 41 L H . 26703 1 45 . 1 1 17 17 LEU CA C 13 53.150 . . . . . . . 41 L CA . 26703 1 46 . 1 1 17 17 LEU CB C 13 46.875 . . . . . . . 41 L CB . 26703 1 47 . 1 1 17 17 LEU N N 15 120.114 . . . . . . . 41 L N . 26703 1 48 . 1 1 18 18 LYS H H 1 8.536 . . . . . . . 42 K H . 26703 1 49 . 1 1 18 18 LYS CA C 13 56.618 . . . . . . . 42 K CA . 26703 1 50 . 1 1 18 18 LYS CB C 13 32.386 . . . . . . . 42 K CB . 26703 1 51 . 1 1 18 18 LYS N N 15 121.859 . . . . . . . 42 K N . 26703 1 52 . 1 1 19 19 GLU H H 1 8.309 . . . . . . . 43 E H . 26703 1 53 . 1 1 19 19 GLU CA C 13 56.972 . . . . . . . 43 E CA . 26703 1 54 . 1 1 19 19 GLU CB C 13 29.713 . . . . . . . 43 E CB . 26703 1 55 . 1 1 19 19 GLU N N 15 124.906 . . . . . . . 43 E N . 26703 1 56 . 1 1 20 20 GLU H H 1 7.233 . . . . . . . 44 E H . 26703 1 57 . 1 1 20 20 GLU CA C 13 55.344 . . . . . . . 44 E CA . 26703 1 58 . 1 1 20 20 GLU CB C 13 31.542 . . . . . . . 44 E CB . 26703 1 59 . 1 1 20 20 GLU N N 15 124.752 . . . . . . . 44 E N . 26703 1 60 . 1 1 21 21 VAL H H 1 8.434 . . . . . . . 45 V H . 26703 1 61 . 1 1 21 21 VAL CA C 13 64.687 . . . . . . . 45 V CA . 26703 1 62 . 1 1 21 21 VAL CB C 13 31.542 . . . . . . . 45 V CB . 26703 1 63 . 1 1 21 21 VAL N N 15 123.436 . . . . . . . 45 V N . 26703 1 64 . 1 1 22 22 GLY H H 1 8.986 . . . . . . . 46 G H . 26703 1 65 . 1 1 22 22 GLY CA C 13 45.859 . . . . . . . 46 G CA . 26703 1 66 . 1 1 22 22 GLY N N 15 115.820 . . . . . . . 46 G N . 26703 1 67 . 1 1 23 23 ALA H H 1 7.806 . . . . . . . 47 A H . 26703 1 68 . 1 1 23 23 ALA CA C 13 55.556 . . . . . . . 47 A CA . 26703 1 69 . 1 1 23 23 ALA CB C 13 20.007 . . . . . . . 47 A CB . 26703 1 70 . 1 1 23 23 ALA N N 15 124.274 . . . . . . . 47 A N . 26703 1 71 . 1 1 24 24 LEU H H 1 8.342 . . . . . . . 48 L H . 26703 1 72 . 1 1 24 24 LEU CA C 13 57.043 . . . . . . . 48 L CA . 26703 1 73 . 1 1 24 24 LEU CB C 13 40.967 . . . . . . . 48 L CB . 26703 1 74 . 1 1 24 24 LEU N N 15 117.548 . . . . . . . 48 L N . 26703 1 75 . 1 1 25 25 ALA H H 1 9.806 . . . . . . . 49 A H . 26703 1 76 . 1 1 25 25 ALA CA C 13 55.910 . . . . . . . 49 A CA . 26703 1 77 . 1 1 25 25 ALA CB C 13 16.825 . . . . . . . 49 A CB . 26703 1 78 . 1 1 25 25 ALA N N 15 125.243 . . . . . . . 49 A N . 26703 1 79 . 1 1 26 26 LYS H H 1 7.494 . . . . . . . 50 K H . 26703 1 80 . 1 1 26 26 LYS CA C 13 60.016 . . . . . . . 50 K CA . 26703 1 81 . 1 1 26 26 LYS CB C 13 32.667 . . . . . . . 50 K CB . 26703 1 82 . 1 1 26 26 LYS N N 15 115.803 . . . . . . . 50 K N . 26703 1 83 . 1 1 27 27 VAL H H 1 6.965 . . . . . . . 51 V H . 26703 1 84 . 1 1 27 27 VAL CA C 13 65.961 . . . . . . . 51 V CA . 26703 1 85 . 1 1 27 27 VAL CB C 13 30.839 . . . . . . . 51 V CB . 26703 1 86 . 1 1 27 27 VAL N N 15 119.421 . . . . . . . 51 V N . 26703 1 87 . 1 1 28 28 LEU H H 1 8.247 . . . . . . . 52 L H . 26703 1 88 . 1 1 28 28 LEU CA C 13 57.680 . . . . . . . 52 L CA . 26703 1 89 . 1 1 28 28 LEU CB C 13 38.998 . . . . . . . 52 L CB . 26703 1 90 . 1 1 28 28 LEU N N 15 116.612 . . . . . . . 52 L N . 26703 1 91 . 1 1 29 29 ARG H H 1 8.133 . . . . . . . 53 R H . 26703 1 92 . 1 1 29 29 ARG CA C 13 59.733 . . . . . . . 53 R CA . 26703 1 93 . 1 1 29 29 ARG CB C 13 29.684 . . . . . . . 53 R CB . 26703 1 94 . 1 1 29 29 ARG N N 15 121.306 . . . . . . . 53 R N . 26703 1 95 . 1 1 30 30 LEU H H 1 6.908 . . . . . . . 54 L H . 26703 1 96 . 1 1 30 30 LEU CA C 13 58.105 . . . . . . . 54 L CA . 26703 1 97 . 1 1 30 30 LEU CB C 13 40.827 . . . . . . . 54 L CB . 26703 1 98 . 1 1 30 30 LEU N N 15 121.484 . . . . . . . 54 L N . 26703 1 99 . 1 1 31 31 PHE H H 1 7.859 . . . . . . . 55 F H . 26703 1 100 . 1 1 31 31 PHE CA C 13 58.671 . . . . . . . 55 F CA . 26703 1 101 . 1 1 31 31 PHE CB C 13 36.044 . . . . . . . 55 F CB . 26703 1 102 . 1 1 31 31 PHE N N 15 117.945 . . . . . . . 55 F N . 26703 1 103 . 1 1 32 32 GLU H H 1 8.575 . . . . . . . 56 E H . 26703 1 104 . 1 1 32 32 GLU CA C 13 60.228 . . . . . . . 56 E CA . 26703 1 105 . 1 1 32 32 GLU CB C 13 29.432 . . . . . . . 56 E CB . 26703 1 106 . 1 1 32 32 GLU N N 15 122.423 . . . . . . . 56 E N . 26703 1 107 . 1 1 33 33 GLU H H 1 8.461 . . . . . . . 57 E H . 26703 1 108 . 1 1 33 33 GLU CA C 13 58.600 . . . . . . . 57 E CA . 26703 1 109 . 1 1 33 33 GLU CB C 13 29.432 . . . . . . . 57 E CB . 26703 1 110 . 1 1 33 33 GLU N N 15 119.637 . . . . . . . 57 E N . 26703 1 111 . 1 1 34 34 ASN H H 1 7.264 . . . . . . . 58 N H . 26703 1 112 . 1 1 34 34 ASN CA C 13 53.716 . . . . . . . 58 N CA . 26703 1 113 . 1 1 34 34 ASN CB C 13 41.108 . . . . . . . 58 N CB . 26703 1 114 . 1 1 34 34 ASN N N 15 115.514 . . . . . . . 58 N N . 26703 1 115 . 1 1 35 35 ASP H H 1 8.112 . . . . . . . 59 D H . 26703 1 116 . 1 1 35 35 ASP CA C 13 55.769 . . . . . . . 59 D CA . 26703 1 117 . 1 1 35 35 ASP CB C 13 39.842 . . . . . . . 59 D CB . 26703 1 118 . 1 1 35 35 ASP N N 15 118.115 . . . . . . . 59 D N . 26703 1 119 . 1 1 36 36 ILE H H 1 7.966 . . . . . . . 60 I H . 26703 1 120 . 1 1 36 36 ILE CA C 13 60.440 . . . . . . . 60 I CA . 26703 1 121 . 1 1 36 36 ILE CB C 13 37.872 . . . . . . . 60 I CB . 26703 1 122 . 1 1 36 36 ILE N N 15 118.027 . . . . . . . 60 I N . 26703 1 123 . 1 1 37 37 ASN H H 1 8.603 . . . . . . . 61 N H . 26703 1 124 . 1 1 37 37 ASN CA C 13 52.937 . . . . . . . 61 N CA . 26703 1 125 . 1 1 37 37 ASN CB C 13 41.249 . . . . . . . 61 N CB . 26703 1 126 . 1 1 37 37 ASN N N 15 126.688 . . . . . . . 61 N N . 26703 1 127 . 1 1 38 38 LEU H H 1 8.127 . . . . . . . 62 L H . 26703 1 128 . 1 1 38 38 LEU CA C 13 54.849 . . . . . . . 62 L CA . 26703 1 129 . 1 1 38 38 LEU CB C 13 44.116 . . . . . . . 62 L CB . 26703 1 130 . 1 1 38 38 LEU N N 15 125.425 . . . . . . . 62 L N . 26703 1 131 . 1 1 39 39 THR H H 1 8.210 . . . . . . . 63 T H . 26703 1 132 . 1 1 39 39 THR CA C 13 60.865 . . . . . . . 63 T CA . 26703 1 133 . 1 1 39 39 THR CB C 13 68.733 . . . . . . . 63 T CB . 26703 1 134 . 1 1 39 39 THR N N 15 105.466 . . . . . . . 63 T N . 26703 1 135 . 1 1 40 40 HIS H H 1 7.347 . . . . . . . 64 H H . 26703 1 136 . 1 1 40 40 HIS CA C 13 58.034 . . . . . . . 64 H CA . 26703 1 137 . 1 1 40 40 HIS CB C 13 35.903 . . . . . . . 64 H CB . 26703 1 138 . 1 1 40 40 HIS N N 15 119.250 . . . . . . . 64 H N . 26703 1 139 . 1 1 41 41 ILE H H 1 8.094 . . . . . . . 65 I H . 26703 1 140 . 1 1 41 41 ILE CA C 13 60.440 . . . . . . . 65 I CA . 26703 1 141 . 1 1 41 41 ILE CB C 13 41.952 . . . . . . . 65 I CB . 26703 1 142 . 1 1 41 41 ILE N N 15 124.901 . . . . . . . 65 I N . 26703 1 143 . 1 1 42 42 GLU H H 1 8.055 . . . . . . . 66 E H . 26703 1 144 . 1 1 42 42 GLU CA C 13 55.467 . . . . . . . 66 E CA . 26703 1 145 . 1 1 42 42 GLU CB C 13 33.424 . . . . . . . 66 E CB . 26703 1 146 . 1 1 42 42 GLU N N 15 119.880 . . . . . . . 66 E N . 26703 1 147 . 1 1 43 43 SER H H 1 8.223 . . . . . . . 67 S H . 26703 1 148 . 1 1 43 43 SER CA C 13 55.910 . . . . . . . 67 S CA . 26703 1 149 . 1 1 43 43 SER CB C 13 69.524 . . . . . . . 67 S CB . 26703 1 150 . 1 1 43 43 SER N N 15 117.087 . . . . . . . 67 S N . 26703 1 151 . 1 1 44 44 ARG H H 1 8.907 . . . . . . . 68 R H . 26703 1 152 . 1 1 44 44 ARG CA C 13 54.495 . . . . . . . 68 R CA . 26703 1 153 . 1 1 44 44 ARG CB C 13 31.401 . . . . . . . 68 R CB . 26703 1 154 . 1 1 44 44 ARG N N 15 117.201 . . . . . . . 68 R N . 26703 1 155 . 1 1 45 45 PRO CA C 13 63.484 . . . . . . . 69 P CA . 26703 1 156 . 1 1 45 45 PRO CB C 13 31.314 . . . . . . . 69 P CB . 26703 1 157 . 1 1 46 46 SER H H 1 8.000 . . . . . . . 70 S H . 26703 1 158 . 1 1 46 46 SER CA C 13 58.246 . . . . . . . 70 S CA . 26703 1 159 . 1 1 46 46 SER CB C 13 63.528 . . . . . . . 70 S CB . 26703 1 160 . 1 1 46 46 SER N N 15 116.584 . . . . . . . 70 S N . 26703 1 161 . 1 1 47 47 ARG H H 1 8.805 . . . . . . . 71 R H . 26703 1 162 . 1 1 47 47 ARG CA C 13 57.114 . . . . . . . 71 R CA . 26703 1 163 . 1 1 47 47 ARG CB C 13 29.995 . . . . . . . 71 R CB . 26703 1 164 . 1 1 47 47 ARG N N 15 126.288 . . . . . . . 71 R N . 26703 1 165 . 1 1 48 48 LEU H H 1 8.003 . . . . . . . 72 L H . 26703 1 166 . 1 1 48 48 LEU CA C 13 55.510 . . . . . . . 72 L CA . 26703 1 167 . 1 1 48 48 LEU CB C 13 43.640 . . . . . . . 72 L CB . 26703 1 168 . 1 1 48 48 LEU N N 15 118.941 . . . . . . . 72 L N . 26703 1 169 . 1 1 49 49 ASN H H 1 7.347 . . . . . . . 73 N H . 26703 1 170 . 1 1 49 49 ASN CA C 13 52.371 . . . . . . . 73 N CA . 26703 1 171 . 1 1 49 49 ASN CB C 13 39.982 . . . . . . . 73 N CB . 26703 1 172 . 1 1 49 49 ASN N N 15 116.164 . . . . . . . 73 N N . 26703 1 173 . 1 1 50 50 LYS H H 1 8.480 . . . . . . . 74 K H . 26703 1 174 . 1 1 50 50 LYS CA C 13 57.480 . . . . . . . 74 K CA . 26703 1 175 . 1 1 50 50 LYS CB C 13 31.877 . . . . . . . 74 K CB . 26703 1 176 . 1 1 50 50 LYS N N 15 122.320 . . . . . . . 74 K N . 26703 1 177 . 1 1 51 51 ASP H H 1 8.475 . . . . . . . 75 D H . 26703 1 178 . 1 1 51 51 ASP CA C 13 54.424 . . . . . . . 75 D CA . 26703 1 179 . 1 1 51 51 ASP CB C 13 40.405 . . . . . . . 75 D CB . 26703 1 180 . 1 1 51 51 ASP N N 15 118.314 . . . . . . . 75 D N . 26703 1 181 . 1 1 52 52 GLU H H 1 7.512 . . . . . . . 76 E H . 26703 1 182 . 1 1 52 52 GLU CA C 13 54.849 . . . . . . . 76 E CA . 26703 1 183 . 1 1 52 52 GLU CB C 13 33.652 . . . . . . . 76 E CB . 26703 1 184 . 1 1 52 52 GLU N N 15 117.319 . . . . . . . 76 E N . 26703 1 185 . 1 1 53 53 TYR H H 1 8.912 . . . . . . . 77 Y H . 26703 1 186 . 1 1 53 53 TYR CA C 13 58.388 . . . . . . . 77 Y CA . 26703 1 187 . 1 1 53 53 TYR CB C 13 42.796 . . . . . . . 77 Y CB . 26703 1 188 . 1 1 53 53 TYR N N 15 120.827 . . . . . . . 77 Y N . 26703 1 189 . 1 1 54 54 GLU H H 1 9.039 . . . . . . . 78 E H . 26703 1 190 . 1 1 54 54 GLU CA C 13 54.070 . . . . . . . 78 E CA . 26703 1 191 . 1 1 54 54 GLU CB C 13 33.512 . . . . . . . 78 E CB . 26703 1 192 . 1 1 54 54 GLU N N 15 119.584 . . . . . . . 78 E N . 26703 1 193 . 1 1 55 55 PHE H H 1 8.818 . . . . . . . 79 F H . 26703 1 194 . 1 1 55 55 PHE CA C 13 56.618 . . . . . . . 79 F CA . 26703 1 195 . 1 1 55 55 PHE CB C 13 41.389 . . . . . . . 79 F CB . 26703 1 196 . 1 1 55 55 PHE N N 15 118.708 . . . . . . . 79 F N . 26703 1 197 . 1 1 56 56 PHE H H 1 8.570 . . . . . . . 80 F H . 26703 1 198 . 1 1 56 56 PHE CA C 13 56.406 . . . . . . . 80 F CA . 26703 1 199 . 1 1 56 56 PHE CB C 13 40.545 . . . . . . . 80 F CB . 26703 1 200 . 1 1 56 56 PHE N N 15 122.400 . . . . . . . 80 F N . 26703 1 201 . 1 1 57 57 THR H H 1 7.980 . . . . . . . 81 T H . 26703 1 202 . 1 1 57 57 THR CA C 13 59.210 . . . . . . . 81 T CA . 26703 1 203 . 1 1 57 57 THR CB C 13 72.420 . . . . . . . 81 T CB . 26703 1 204 . 1 1 57 57 THR N N 15 115.440 . . . . . . . 81 T N . 26703 1 205 . 1 1 58 58 TYR H H 1 8.043 . . . . . . . 82 Y H . 26703 1 206 . 1 1 58 58 TYR CA C 13 56.390 . . . . . . . 82 Y CA . 26703 1 207 . 1 1 58 58 TYR CB C 13 40.510 . . . . . . . 82 Y CB . 26703 1 208 . 1 1 58 58 TYR N N 15 118.890 . . . . . . . 82 Y N . 26703 1 209 . 1 1 59 59 LEU H H 1 9.217 . . . . . . . 83 L H . 26703 1 210 . 1 1 59 59 LEU CA C 13 53.020 . . . . . . . 83 L CA . 26703 1 211 . 1 1 59 59 LEU CB C 13 43.770 . . . . . . . 83 L CB . 26703 1 212 . 1 1 59 59 LEU N N 15 121.870 . . . . . . . 83 L N . 26703 1 213 . 1 1 61 61 LYS HB2 H 1 0.000 . . . . . . . 85 K HB2 . 26703 1 214 . 1 1 67 67 LEU CA C 13 54.990 . . . . . . . 91 L CA . 26703 1 215 . 1 1 67 67 LEU CB C 13 42.560 . . . . . . . 91 L CB . 26703 1 216 . 1 1 68 68 GLY H H 1 7.850 . . . . . . . 92 G H . 26703 1 217 . 1 1 68 68 GLY CA C 13 46.140 . . . . . . . 92 G CA . 26703 1 218 . 1 1 68 68 GLY N N 15 115.940 . . . . . . . 92 G N . 26703 1 219 . 1 1 70 70 ILE CA C 13 62.825 . . . . . . . 94 I CA . 26703 1 220 . 1 1 70 70 ILE CB C 13 36.379 . . . . . . . 94 I CB . 26703 1 221 . 1 1 71 71 ILE H H 1 8.629 . . . . . . . 95 I H . 26703 1 222 . 1 1 71 71 ILE CA C 13 66.315 . . . . . . . 95 I CA . 26703 1 223 . 1 1 71 71 ILE CB C 13 37.223 . . . . . . . 95 I CB . 26703 1 224 . 1 1 71 71 ILE N N 15 121.219 . . . . . . . 95 I N . 26703 1 225 . 1 1 72 72 LYS H H 1 7.515 . . . . . . . 96 K H . 26703 1 226 . 1 1 72 72 LYS CA C 13 60.380 . . . . . . . 96 K CA . 26703 1 227 . 1 1 72 72 LYS CB C 13 32.245 . . . . . . . 96 K CB . 26703 1 228 . 1 1 72 72 LYS N N 15 119.300 . . . . . . . 96 K N . 26703 1 229 . 1 1 73 73 SER H H 1 7.945 . . . . . . . 97 S H . 26703 1 230 . 1 1 73 73 SER CA C 13 62.424 . . . . . . . 97 S CA . 26703 1 231 . 1 1 73 73 SER CB C 13 63.756 . . . . . . . 97 S CB . 26703 1 232 . 1 1 73 73 SER N N 15 115.506 . . . . . . . 97 S N . 26703 1 233 . 1 1 74 74 LEU H H 1 8.874 . . . . . . . 98 L H . 26703 1 234 . 1 1 74 74 LEU CA C 13 58.175 . . . . . . . 98 L CA . 26703 1 235 . 1 1 74 74 LEU CB C 13 41.671 . . . . . . . 98 L CB . 26703 1 236 . 1 1 74 74 LEU N N 15 123.187 . . . . . . . 98 L N . 26703 1 237 . 1 1 75 75 ARG H H 1 8.048 . . . . . . . 99 R H . 26703 1 238 . 1 1 75 75 ARG CA C 13 59.166 . . . . . . . 99 R CA . 26703 1 239 . 1 1 75 75 ARG CB C 13 31.261 . . . . . . . 99 R CB . 26703 1 240 . 1 1 75 75 ARG N N 15 116.569 . . . . . . . 99 R N . 26703 1 241 . 1 1 76 76 ASN H H 1 8.692 . . . . . . . 100 N H . 26703 1 242 . 1 1 76 76 ASN CA C 13 55.698 . . . . . . . 100 N CA . 26703 1 243 . 1 1 76 76 ASN CB C 13 38.998 . . . . . . . 100 N CB . 26703 1 244 . 1 1 76 76 ASN N N 15 115.536 . . . . . . . 100 N N . 26703 1 245 . 1 1 77 77 ASP H H 1 8.553 . . . . . . . 101 D H . 26703 1 246 . 1 1 77 77 ASP CA C 13 55.981 . . . . . . . 101 D CA . 26703 1 247 . 1 1 77 77 ASP CB C 13 40.967 . . . . . . . 101 D CB . 26703 1 248 . 1 1 77 77 ASP N N 15 118.500 . . . . . . . 101 D N . 26703 1 249 . 1 1 78 78 ILE H H 1 7.245 . . . . . . . 102 I H . 26703 1 250 . 1 1 78 78 ILE CA C 13 61.148 . . . . . . . 102 I CA . 26703 1 251 . 1 1 78 78 ILE CB C 13 37.450 . . . . . . . 102 I CB . 26703 1 252 . 1 1 78 78 ILE N N 15 117.378 . . . . . . . 102 I N . 26703 1 253 . 1 1 79 79 GLY H H 1 7.087 . . . . . . . 103 G H . 26703 1 254 . 1 1 79 79 GLY CA C 13 46.071 . . . . . . . 103 G CA . 26703 1 255 . 1 1 79 79 GLY N N 15 107.808 . . . . . . . 103 G N . 26703 1 256 . 1 1 80 80 ALA H H 1 8.054 . . . . . . . 104 A H . 26703 1 257 . 1 1 80 80 ALA CA C 13 51.518 . . . . . . . 104 A CA . 26703 1 258 . 1 1 80 80 ALA CB C 13 20.710 . . . . . . . 104 A CB . 26703 1 259 . 1 1 80 80 ALA N N 15 123.008 . . . . . . . 104 A N . 26703 1 260 . 1 1 81 81 THR H H 1 8.217 . . . . . . . 105 T H . 26703 1 261 . 1 1 81 81 THR CA C 13 62.422 . . . . . . . 105 T CA . 26703 1 262 . 1 1 81 81 THR CB C 13 69.524 . . . . . . . 105 T CB . 26703 1 263 . 1 1 81 81 THR N N 15 116.653 . . . . . . . 105 T N . 26703 1 264 . 1 1 82 82 VAL H H 1 8.821 . . . . . . . 106 V H . 26703 1 265 . 1 1 82 82 VAL CA C 13 62.068 . . . . . . . 106 V CA . 26703 1 266 . 1 1 82 82 VAL CB C 13 32.808 . . . . . . . 106 V CB . 26703 1 267 . 1 1 82 82 VAL N N 15 127.347 . . . . . . . 106 V N . 26703 1 268 . 1 1 83 83 HIS H H 1 8.678 . . . . . . . 107 H H . 26703 1 269 . 1 1 83 83 HIS CA C 13 55.910 . . . . . . . 107 H CA . 26703 1 270 . 1 1 83 83 HIS CB C 13 31.120 . . . . . . . 107 H CB . 26703 1 271 . 1 1 83 83 HIS N N 15 128.078 . . . . . . . 107 H N . 26703 1 272 . 1 1 84 84 GLU CA C 13 56.310 . . . . . . . 108 E CA . 26703 1 273 . 1 1 84 84 GLU CB C 13 31.020 . . . . . . . 108 E CB . 26703 1 274 . 1 1 85 85 LEU H H 1 8.367 . . . . . . . 109 L H . 26703 1 275 . 1 1 85 85 LEU CA C 13 55.130 . . . . . . . 109 L CA . 26703 1 276 . 1 1 85 85 LEU CB C 13 42.650 . . . . . . . 109 L CB . 26703 1 277 . 1 1 85 85 LEU N N 15 123.880 . . . . . . . 109 L N . 26703 1 278 . 1 1 89 89 LYS CA C 13 56.470 . . . . . . . 113 K CA . 26703 1 279 . 1 1 89 89 LYS CB C 13 32.940 . . . . . . . 113 K CB . 26703 1 280 . 1 1 90 90 GLU H H 1 8.337 . . . . . . . 114 E H . 26703 1 281 . 1 1 90 90 GLU CA C 13 56.760 . . . . . . . 114 E CA . 26703 1 282 . 1 1 90 90 GLU CB C 13 30.130 . . . . . . . 114 E CB . 26703 1 283 . 1 1 90 90 GLU N N 15 121.340 . . . . . . . 114 E N . 26703 1 284 . 1 1 91 91 LYS H H 1 8.219 . . . . . . . 115 K H . 26703 1 285 . 1 1 91 91 LYS CA C 13 56.470 . . . . . . . 115 K CA . 26703 1 286 . 1 1 91 91 LYS CB C 13 32.940 . . . . . . . 115 K CB . 26703 1 287 . 1 1 91 91 LYS N N 15 121.630 . . . . . . . 115 K N . 26703 1 288 . 1 1 92 92 ASN CA C 13 53.620 . . . . . . . 116 N CA . 26703 1 289 . 1 1 92 92 ASN CB C 13 38.910 . . . . . . . 116 N CB . 26703 1 290 . 1 1 93 93 THR H H 1 7.677 . . . . . . . 117 T H . 26703 1 291 . 1 1 93 93 THR CA C 13 63.470 . . . . . . . 117 T CA . 26703 1 292 . 1 1 93 93 THR CB C 13 70.780 . . . . . . . 117 T CB . 26703 1 293 . 1 1 93 93 THR N N 15 118.716 . . . . . . . 117 T N . 26703 1 stop_ save_