data_36172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36172 _Entry.Title ; NMR structure of p75NTR transmembrane domain in complex with NSC49652 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-08 _Entry.Accession_date 2018-06-13 _Entry.Last_release_date 2018-06-13 _Entry.Original_release_date 2018-06-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36172 stop_ 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 Z. Lin Z. . . . 36172 2 C. Ibanez C. . . . 36172 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 36172 complex . 36172 transmembrane . 36172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 117 36172 '15N chemical shifts' 35 36172 '1H chemical shifts' 242 36172 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-02-08 2018-03-08 update BMRB 'update entry citation' 36172 1 . . 2019-03-11 2018-03-08 original author 'original release' 36172 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5ZGG . 36172 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36172 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30293939 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A Small Molecule Targeting the Transmembrane Domain of Death Receptor p75NTR Induces Melanoma Cell Death and Reduces Tumor Growth ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Chem. Biol.' _Citation.Journal_name_full 'Cell chemical biology' _Citation.Journal_volume 25 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2451-9448 _Citation.Journal_CSD 0353 _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 1485 _Citation.Page_last 1494 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eddy Goh . . . . 36172 1 2 Zhi Lin Z. . . . 36172 1 3 'Bo Young' Ahn B. Y. . . 36172 1 4 Vanessa Lopes-Rodrigues V. . . . 36172 1 5 'Ngoc Ha' Dang N. H. . . 36172 1 6 Shuhailah Salim S. . . . 36172 1 7 Bryan Berger B. . . . 36172 1 8 Brian Dymock B. . . . 36172 1 9 Donna Senger D. L. . . 36172 1 10 Carlos Ibanez C. F. . . 36172 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36172 _Assembly.ID 1 _Assembly.Name 'Tumor necrosis factor receptor superfamily member 16' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 36172 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 36172 1 3 entity_9F6 2 $entity_9F6 C B no . . . . . . 36172 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity_1 1 CYS 13 13 SG . 2 entity_1 1 CYS 13 13 SG 1 . . 256 CYS . 2 . . 256 CYS . 36172 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 13 13 HG 1 256 . . 36172 1 2 . 2 1 CYS 13 13 HG 2 256 . . 36172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36172 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Tumor necrosis factor receptor superfamily member 16' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TRGTTDNLIPVYCSILAAVV VGLVAYIAFKRWNS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3715.347 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Gp80-LNGFR na 36172 1 'Low affinity neurotrophin receptor p75NTR' na 36172 1 'Low-affinity nerve growth factor receptor' na 36172 1 'NGF receptor' na 36172 1 'p75 ICD' na 36172 1 'p75NTR TMD' na 36172 1 stop_ 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 1 244 THR . 36172 1 2 245 ARG . 36172 1 3 246 GLY . 36172 1 4 247 THR . 36172 1 5 248 THR . 36172 1 6 249 ASP . 36172 1 7 250 ASN . 36172 1 8 251 LEU . 36172 1 9 252 ILE . 36172 1 10 253 PRO . 36172 1 11 254 VAL . 36172 1 12 255 TYR . 36172 1 13 256 CYS . 36172 1 14 257 SER . 36172 1 15 258 ILE . 36172 1 16 259 LEU . 36172 1 17 260 ALA . 36172 1 18 261 ALA . 36172 1 19 262 VAL . 36172 1 20 263 VAL . 36172 1 21 264 VAL . 36172 1 22 265 GLY . 36172 1 23 266 LEU . 36172 1 24 267 VAL . 36172 1 25 268 ALA . 36172 1 26 269 TYR . 36172 1 27 270 ILE . 36172 1 28 271 ALA . 36172 1 29 272 PHE . 36172 1 30 273 LYS . 36172 1 31 274 ARG . 36172 1 32 275 TRP . 36172 1 33 276 ASN . 36172 1 34 277 SER . 36172 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 . THR 1 1 36172 1 . ARG 2 2 36172 1 . GLY 3 3 36172 1 . THR 4 4 36172 1 . THR 5 5 36172 1 . ASP 6 6 36172 1 . ASN 7 7 36172 1 . LEU 8 8 36172 1 . ILE 9 9 36172 1 . PRO 10 10 36172 1 . VAL 11 11 36172 1 . TYR 12 12 36172 1 . CYS 13 13 36172 1 . SER 14 14 36172 1 . ILE 15 15 36172 1 . LEU 16 16 36172 1 . ALA 17 17 36172 1 . ALA 18 18 36172 1 . VAL 19 19 36172 1 . VAL 20 20 36172 1 . VAL 21 21 36172 1 . GLY 22 22 36172 1 . LEU 23 23 36172 1 . VAL 24 24 36172 1 . ALA 25 25 36172 1 . TYR 26 26 36172 1 . ILE 27 27 36172 1 . ALA 28 28 36172 1 . PHE 29 29 36172 1 . LYS 30 30 36172 1 . ARG 31 31 36172 1 . TRP 32 32 36172 1 . ASN 33 33 36172 1 . SER 34 34 36172 1 stop_ save_ save_entity_9F6 _Entity.Sf_category entity _Entity.Sf_framecode entity_9F6 _Entity.Entry_ID 36172 _Entity.ID 2 _Entity.BMRB_code 9F6 _Entity.Name (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 9F6 _Entity.Nonpolymer_comp_label $chem_comp_9F6 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 225.243 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one BMRB 36172 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one BMRB 36172 2 9F6 'Three letter code' 36172 2 stop_ 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 9F6 $chem_comp_9F6 36172 2 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 36172 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'NGFR, TNFRSF16' . 36172 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 36172 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli SoluBL21 . . . . . . . . . 36172 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_9F6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_9F6 _Chem_comp.Entry_ID 36172 _Chem_comp.ID 9F6 _Chem_comp.Provenance PDB _Chem_comp.Name (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 9F6 _Chem_comp.PDB_code 9F6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-03-16 _Chem_comp.Modified_date 2018-03-16 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 9F6 _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H11NO2/c16-13-6-2-1-5-12(13)14(17)8-7-11-4-3-9-15-10-11/h1-10,16H/b8-7+ _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H11 N O2' _Chem_comp.Formula_weight 225.243 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5ZGG _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CRWNZUBUBIULHB-BQYQJAHWSA-N InChIKey InChI 1.03 36172 9F6 InChI=1S/C14H11NO2/c16-13-6-2-1-5-12(13)14(17)8-7-11-4-3-9-15-10-11/h1-10,16H/b8-7+ InChI InChI 1.03 36172 9F6 Oc1ccccc1C(=O)/C=C/c2cccnc2 SMILES_CANONICAL CACTVS 3.385 36172 9F6 Oc1ccccc1C(=O)C=Cc2cccnc2 SMILES CACTVS 3.385 36172 9F6 Oc1ccccc1C(=O)[C@H]=[C@H]c2cnccc2 SMILES ACDLabs 12.01 36172 9F6 c1ccc(c(c1)C(=O)/C=C/c2cccnc2)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 36172 9F6 c1ccc(c(c1)C(=O)C=Cc2cccnc2)O SMILES 'OpenEye OEToolkits' 2.0.6 36172 9F6 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one 'SYSTEMATIC NAME' ACDLabs 12.01 36172 9F6 (~{E})-1-(2-hydroxyphenyl)-3-pyridin-3-yl-prop-2-en-1-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 36172 9F6 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 36.421 . 13.642 . 49.884 . -3.567 -1.893 0.010 1 . 36172 9F6 C2 C2 C2 C1 . C . . N 0 . . . 1 yes no . . . . 36.877 . 12.713 . 49.001 . -3.439 -0.542 0.007 2 . 36172 9F6 C8 C8 C8 C2 . C . . N 0 . . . 1 yes no . . . . 36.054 . 11.620 . 48.722 . -4.567 0.265 0.004 3 . 36172 9F6 C10 C10 C10 C3 . C . . N 0 . . . 1 yes no . . . . 36.445 . 10.682 . 47.772 . -4.435 1.639 0.001 4 . 36172 9F6 C9 C9 C9 C4 . C . . N 0 . . . 1 yes no . . . . 37.667 . 10.820 . 47.119 . -3.178 2.223 -0.000 5 . 36172 9F6 C4 C4 C4 C5 . C . . N 0 . . . 1 yes no . . . . 38.488 . 11.924 . 47.383 . -2.046 1.436 0.002 6 . 36172 9F6 C1 C1 C1 C6 . C . . N 0 . . . 1 yes no . . . . 38.100 . 12.892 . 48.338 . -2.165 0.044 0.011 7 . 36172 9F6 C3 C3 C3 C7 . C . . N 0 . . . 1 no no . . . . 39.017 . 14.056 . 48.657 . -0.957 -0.804 0.014 8 . 36172 9F6 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 38.982 . 14.785 . 49.708 . -1.066 -2.017 0.022 9 . 36172 9F6 C6 C6 C6 C8 . C . . N 0 . . . 1 no no . . . . 39.985 . 14.414 . 47.595 . 0.369 -0.188 0.007 10 . 36172 9F6 C7 C7 C7 C9 . C . . N 0 . . . 1 no no . . . . 39.545 . 14.716 . 46.214 . 1.474 -0.964 0.009 11 . 36172 9F6 C5 C5 C5 C10 . C . . N 0 . . . 1 yes no . . . . 40.313 . 15.409 . 45.157 . 2.809 -0.345 0.002 12 . 36172 9F6 C12 C12 C12 C11 . C . . N 0 . . . 1 yes no . . . . 41.615 . 15.877 . 45.379 . 2.947 1.047 -0.007 13 . 36172 9F6 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 42.284 . 16.505 . 44.362 . 4.141 1.600 -0.014 14 . 36172 9F6 C14 C14 C14 C12 . C . . N 0 . . . 1 yes no . . . . 41.715 . 16.663 . 43.130 . 5.245 0.877 -0.012 15 . 36172 9F6 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 40.410 . 16.220 . 42.920 . 5.194 -0.506 -0.003 16 . 36172 9F6 C11 C11 C11 C14 . C . . N 0 . . . 1 yes no . . . . 39.695 . 15.591 . 43.921 . 3.965 -1.139 0.010 17 . 36172 9F6 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 37.112 . 14.266 . 50.073 . -3.604 -2.287 -0.872 18 . 36172 9F6 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 35.115 . 11.503 . 49.243 . -5.550 -0.183 0.004 19 . 36172 9F6 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 35.801 . 9.847 . 47.541 . -5.316 2.263 -0.001 20 . 36172 9F6 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 37.983 . 10.073 . 46.406 . -3.085 3.298 -0.008 21 . 36172 9F6 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 39.423 . 12.036 . 46.854 . -1.069 1.895 0.001 22 . 36172 9F6 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 41.037 . 14.456 . 47.834 . 0.465 0.887 -0.000 23 . 36172 9F6 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 38.549 . 14.393 . 45.948 . 1.378 -2.040 0.016 24 . 36172 9F6 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 42.086 . 15.744 . 46.342 . 2.067 1.673 -0.009 25 . 36172 9F6 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 42.270 . 17.126 . 42.328 . 6.205 1.372 -0.017 26 . 36172 9F6 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 39.949 . 16.372 . 41.955 . 6.106 -1.085 -0.002 27 . 36172 9F6 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 38.685 . 15.250 . 43.750 . 3.896 -2.217 0.018 28 . 36172 9F6 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C13 C14 yes N 1 . 36172 9F6 2 . SING C13 C11 yes N 2 . 36172 9F6 3 . SING C14 N1 yes N 3 . 36172 9F6 4 . DOUB C11 C5 yes N 4 . 36172 9F6 5 . DOUB N1 C12 yes N 5 . 36172 9F6 6 . SING C5 C12 yes N 6 . 36172 9F6 7 . SING C5 C7 no N 7 . 36172 9F6 8 . DOUB C7 C6 no E 8 . 36172 9F6 9 . DOUB C9 C4 yes N 9 . 36172 9F6 10 . SING C9 C10 yes N 10 . 36172 9F6 11 . SING C4 C1 yes N 11 . 36172 9F6 12 . SING C6 C3 no N 12 . 36172 9F6 13 . DOUB C10 C8 yes N 13 . 36172 9F6 14 . SING C1 C3 no N 14 . 36172 9F6 15 . DOUB C1 C2 yes N 15 . 36172 9F6 16 . DOUB C3 O2 no N 16 . 36172 9F6 17 . SING C8 C2 yes N 17 . 36172 9F6 18 . SING C2 O1 no N 18 . 36172 9F6 19 . SING O1 H1 no N 19 . 36172 9F6 20 . SING C8 H2 no N 20 . 36172 9F6 21 . SING C10 H3 no N 21 . 36172 9F6 22 . SING C9 H4 no N 22 . 36172 9F6 23 . SING C4 H5 no N 23 . 36172 9F6 24 . SING C6 H6 no N 24 . 36172 9F6 25 . SING C7 H7 no N 25 . 36172 9F6 26 . SING C12 H8 no N 26 . 36172 9F6 27 . SING C14 H9 no N 27 . 36172 9F6 28 . SING C13 H10 no N 28 . 36172 9F6 29 . SING C11 H11 no N 29 . 36172 9F6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36172 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.8 mM [U-99% 13C; U-99% 15N] p75NTR TMD, 3.9 mM NSC49652, 200 mM [U-98% 2H] DPC, 5 % [U-99.9% 2H] DMSO, 90% H2O/10% D2O' _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 'p75NTR TMD' '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . protein 0.8 . . mM . . . . 36172 1 2 NSC49652 'natural abundance' 1 $assembly 2 $entity_9F6 . . 3.9 . . mM . . . . 36172 1 3 DMSO '[U-99.9% 2H]' . . . . . . 5 . . % . . . . 36172 1 4 DPC '[U-98% 2H]' . . . . . . 200 . . mM . . . . 36172 1 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36172 1 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36172 1 7 'phosphate buffer' 'natural abundance' . . . . . buffer 5 . . mM . . . . 36172 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 36172 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 5 . mM 36172 1 pH 6.0 . pH 36172 1 pressure 1 . atm 36172 1 temperature 313 . K 36172 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36172 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36172 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36172 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36172 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36172 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36172 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36172 _Software.ID 3 _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' . . 36172 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36172 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36172 _Software.ID 4 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 36172 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36172 4 'peak picking' . 36172 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36172 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 36172 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker Avance . 800 . . . 36172 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 36172 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36172 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36172 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36172 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36172 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36172 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36172 1 7 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36172 1 8 '3D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36172 1 9 '2D 1H-13C filtered NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36172 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36172 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 external indirect 0.251449530 . . . . . 36172 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 36172 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 36172 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36172 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 36172 1 2 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 36172 1 3 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 36172 1 4 '3D HNCA' 1 $sample_1 isotropic 36172 1 5 '3D HN(CO)CA' 1 $sample_1 isotropic 36172 1 6 '3D HCCH-TOCSY' 1 $sample_1 isotropic 36172 1 7 '2D TOCSY' 1 $sample_1 isotropic 36172 1 8 '3D NOESY' 1 $sample_1 isotropic 36172 1 9 '2D 1H-13C filtered NOESY' 1 $sample_1 isotropic 36172 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 THR HA H 1 4.694 0.02 . 1 . . . . A 244 THR HA . 36172 1 2 . 1 . 1 1 1 THR HB H 1 4.344 0.02 . 1 . . . . A 244 THR HB . 36172 1 3 . 1 . 1 1 1 THR HG21 H 1 1.300 0.02 . 1 . . . . A 244 THR HG21 . 36172 1 4 . 1 . 1 1 1 THR HG22 H 1 1.300 0.02 . 1 . . . . A 244 THR HG22 . 36172 1 5 . 1 . 1 1 1 THR HG23 H 1 1.300 0.02 . 1 . . . . A 244 THR HG23 . 36172 1 6 . 1 . 1 1 1 THR CA C 13 61.400 0.2 . 1 . . . . A 244 THR CA . 36172 1 7 . 1 . 1 1 1 THR CB C 13 69.122 0.2 . 1 . . . . A 244 THR CB . 36172 1 8 . 1 . 1 1 1 THR CG2 C 13 21.200 0.2 . 1 . . . . A 244 THR CG2 . 36172 1 9 . 1 . 1 1 1 THR N N 15 116.048 0.1 . 1 . . . . A 244 THR N . 36172 1 10 . 1 . 1 2 2 ARG H H 1 8.492 0.02 . 1 . . . . A 245 ARG H . 36172 1 11 . 1 . 1 2 2 ARG HA H 1 4.470 0.02 . 1 . . . . A 245 ARG HA . 36172 1 12 . 1 . 1 2 2 ARG HB2 H 1 1.990 0.02 . 2 . . . . A 245 ARG HB2 . 36172 1 13 . 1 . 1 2 2 ARG HB3 H 1 1.890 0.02 . 2 . . . . A 245 ARG HB3 . 36172 1 14 . 1 . 1 2 2 ARG HG2 H 1 1.740 0.02 . 2 . . . . A 245 ARG HG2 . 36172 1 15 . 1 . 1 2 2 ARG HG3 H 1 1.740 0.02 . 2 . . . . A 245 ARG HG3 . 36172 1 16 . 1 . 1 2 2 ARG HD2 H 1 3.305 0.02 . 2 . . . . A 245 ARG HD2 . 36172 1 17 . 1 . 1 2 2 ARG HD3 H 1 3.305 0.02 . 2 . . . . A 245 ARG HD3 . 36172 1 18 . 1 . 1 2 2 ARG CA C 13 55.800 0.2 . 1 . . . . A 245 ARG CA . 36172 1 19 . 1 . 1 2 2 ARG CB C 13 30.300 0.2 . 1 . . . . A 245 ARG CB . 36172 1 20 . 1 . 1 2 2 ARG CG C 13 26.619 0.2 . 1 . . . . A 245 ARG CG . 36172 1 21 . 1 . 1 2 2 ARG CD C 13 42.843 0.2 . 1 . . . . A 245 ARG CD . 36172 1 22 . 1 . 1 2 2 ARG N N 15 123.135 0.1 . 1 . . . . A 245 ARG N . 36172 1 23 . 1 . 1 3 3 GLY H H 1 8.536 0.02 . 1 . . . . A 246 GLY H . 36172 1 24 . 1 . 1 3 3 GLY HA2 H 1 4.120 0.02 . 2 . . . . A 246 GLY HA2 . 36172 1 25 . 1 . 1 3 3 GLY HA3 H 1 4.694 0.02 . 2 . . . . A 246 GLY HA3 . 36172 1 26 . 1 . 1 3 3 GLY CA C 13 44.738 0.2 . 1 . . . . A 246 GLY CA . 36172 1 27 . 1 . 1 3 3 GLY N N 15 109.880 0.1 . 1 . . . . A 246 GLY N . 36172 1 28 . 1 . 1 4 4 THR H H 1 8.161 0.02 . 1 . . . . A 247 THR H . 36172 1 29 . 1 . 1 4 4 THR HB H 1 4.370 0.02 . 1 . . . . A 247 THR HB . 36172 1 30 . 1 . 1 4 4 THR HG21 H 1 1.310 0.02 . 1 . . . . A 247 THR HG21 . 36172 1 31 . 1 . 1 4 4 THR HG22 H 1 1.310 0.02 . 1 . . . . A 247 THR HG22 . 36172 1 32 . 1 . 1 4 4 THR HG23 H 1 1.310 0.02 . 1 . . . . A 247 THR HG23 . 36172 1 33 . 1 . 1 4 4 THR CA C 13 61.500 0.2 . 1 . . . . A 247 THR CA . 36172 1 34 . 1 . 1 4 4 THR CB C 13 69.200 0.2 . 1 . . . . A 247 THR CB . 36172 1 35 . 1 . 1 4 4 THR CG2 C 13 21.267 0.2 . 1 . . . . A 247 THR CG2 . 36172 1 36 . 1 . 1 4 4 THR N N 15 113.284 0.1 . 1 . . . . A 247 THR N . 36172 1 37 . 1 . 1 5 5 THR H H 1 8.282 0.02 . 1 . . . . A 248 THR H . 36172 1 38 . 1 . 1 5 5 THR HA H 1 4.430 0.02 . 1 . . . . A 248 THR HA . 36172 1 39 . 1 . 1 5 5 THR HB H 1 4.400 0.02 . 1 . . . . A 248 THR HB . 36172 1 40 . 1 . 1 5 5 THR HG21 H 1 1.300 0.02 . 1 . . . . A 248 THR HG21 . 36172 1 41 . 1 . 1 5 5 THR HG22 H 1 1.300 0.02 . 1 . . . . A 248 THR HG22 . 36172 1 42 . 1 . 1 5 5 THR HG23 H 1 1.300 0.02 . 1 . . . . A 248 THR HG23 . 36172 1 43 . 1 . 1 5 5 THR CA C 13 61.646 0.2 . 1 . . . . A 248 THR CA . 36172 1 44 . 1 . 1 5 5 THR CB C 13 68.875 0.2 . 1 . . . . A 248 THR CB . 36172 1 45 . 1 . 1 5 5 THR CG2 C 13 21.300 0.2 . 1 . . . . A 248 THR CG2 . 36172 1 46 . 1 . 1 5 5 THR N N 15 114.877 0.1 . 1 . . . . A 248 THR N . 36172 1 47 . 1 . 1 6 6 ASP H H 1 8.323 0.02 . 1 . . . . A 249 ASP H . 36172 1 48 . 1 . 1 6 6 ASP HA H 1 4.648 0.02 . 1 . . . . A 249 ASP HA . 36172 1 49 . 1 . 1 6 6 ASP HB2 H 1 2.728 0.02 . 2 . . . . A 249 ASP HB2 . 36172 1 50 . 1 . 1 6 6 ASP HB3 H 1 2.740 0.02 . 2 . . . . A 249 ASP HB3 . 36172 1 51 . 1 . 1 6 6 ASP CA C 13 54.296 0.2 . 1 . . . . A 249 ASP CA . 36172 1 52 . 1 . 1 6 6 ASP CB C 13 40.700 0.2 . 1 . . . . A 249 ASP CB . 36172 1 53 . 1 . 1 6 6 ASP N N 15 122.050 0.1 . 1 . . . . A 249 ASP N . 36172 1 54 . 1 . 1 7 7 ASN H H 1 8.306 0.02 . 1 . . . . A 250 ASN H . 36172 1 55 . 1 . 1 7 7 ASN HA H 1 4.797 0.02 . 1 . . . . A 250 ASN HA . 36172 1 56 . 1 . 1 7 7 ASN HB2 H 1 2.870 0.02 . 2 . . . . A 250 ASN HB2 . 36172 1 57 . 1 . 1 7 7 ASN HB3 H 1 2.945 0.02 . 2 . . . . A 250 ASN HB3 . 36172 1 58 . 1 . 1 7 7 ASN HD21 H 1 7.715 0.02 . 2 . . . . A 250 ASN HD21 . 36172 1 59 . 1 . 1 7 7 ASN HD22 H 1 6.977 0.02 . 2 . . . . A 250 ASN HD22 . 36172 1 60 . 1 . 1 7 7 ASN CA C 13 52.764 0.2 . 1 . . . . A 250 ASN CA . 36172 1 61 . 1 . 1 7 7 ASN CB C 13 38.475 0.2 . 1 . . . . A 250 ASN CB . 36172 1 62 . 1 . 1 7 7 ASN N N 15 117.954 0.1 . 1 . . . . A 250 ASN N . 36172 1 63 . 1 . 1 7 7 ASN ND2 N 15 112.212 0.1 . 1 . . . . A 250 ASN ND2 . 36172 1 64 . 1 . 1 8 8 LEU H H 1 8.493 0.02 . 1 . . . . A 251 LEU H . 36172 1 65 . 1 . 1 8 8 LEU HA H 1 4.305 0.02 . 1 . . . . A 251 LEU HA . 36172 1 66 . 1 . 1 8 8 LEU HB2 H 1 1.460 0.02 . 2 . . . . A 251 LEU HB2 . 36172 1 67 . 1 . 1 8 8 LEU HB3 H 1 1.740 0.02 . 2 . . . . A 251 LEU HB3 . 36172 1 68 . 1 . 1 8 8 LEU HG H 1 1.700 0.02 . 1 . . . . A 251 LEU HG . 36172 1 69 . 1 . 1 8 8 LEU HD11 H 1 0.916 0.02 . 2 . . . . A 251 LEU HD11 . 36172 1 70 . 1 . 1 8 8 LEU HD12 H 1 0.916 0.02 . 2 . . . . A 251 LEU HD12 . 36172 1 71 . 1 . 1 8 8 LEU HD13 H 1 0.916 0.02 . 2 . . . . A 251 LEU HD13 . 36172 1 72 . 1 . 1 8 8 LEU HD21 H 1 1.027 0.02 . 2 . . . . A 251 LEU HD21 . 36172 1 73 . 1 . 1 8 8 LEU HD22 H 1 1.027 0.02 . 2 . . . . A 251 LEU HD22 . 36172 1 74 . 1 . 1 8 8 LEU HD23 H 1 1.027 0.02 . 2 . . . . A 251 LEU HD23 . 36172 1 75 . 1 . 1 8 8 LEU CA C 13 55.524 0.2 . 1 . . . . A 251 LEU CA . 36172 1 76 . 1 . 1 8 8 LEU CB C 13 42.200 0.2 . 1 . . . . A 251 LEU CB . 36172 1 77 . 1 . 1 8 8 LEU CG C 13 26.600 0.2 . 1 . . . . A 251 LEU CG . 36172 1 78 . 1 . 1 8 8 LEU CD1 C 13 23.100 0.2 . 1 . . . . A 251 LEU CD1 . 36172 1 79 . 1 . 1 8 8 LEU CD2 C 13 24.800 0.2 . 1 . . . . A 251 LEU CD2 . 36172 1 80 . 1 . 1 8 8 LEU N N 15 121.407 0.1 . 1 . . . . A 251 LEU N . 36172 1 81 . 1 . 1 9 9 ILE H H 1 8.242 0.02 . 1 . . . . A 252 ILE H . 36172 1 82 . 1 . 1 9 9 ILE HA H 1 4.160 0.02 . 1 . . . . A 252 ILE HA . 36172 1 83 . 1 . 1 9 9 ILE HB H 1 2.220 0.02 . 1 . . . . A 252 ILE HB . 36172 1 84 . 1 . 1 9 9 ILE HG12 H 1 1.300 0.02 . 1 . . . . A 252 ILE HG12 . 36172 1 85 . 1 . 1 9 9 ILE HG13 H 1 1.781 0.02 . 1 . . . . A 252 ILE HG13 . 36172 1 86 . 1 . 1 9 9 ILE HG21 H 1 1.030 0.02 . 1 . . . . A 252 ILE HG21 . 36172 1 87 . 1 . 1 9 9 ILE HG22 H 1 1.030 0.02 . 1 . . . . A 252 ILE HG22 . 36172 1 88 . 1 . 1 9 9 ILE HG23 H 1 1.030 0.02 . 1 . . . . A 252 ILE HG23 . 36172 1 89 . 1 . 1 9 9 ILE HD11 H 1 1.021 0.02 . 1 . . . . A 252 ILE HD11 . 36172 1 90 . 1 . 1 9 9 ILE HD12 H 1 1.021 0.02 . 1 . . . . A 252 ILE HD12 . 36172 1 91 . 1 . 1 9 9 ILE HD13 H 1 1.021 0.02 . 1 . . . . A 252 ILE HD13 . 36172 1 92 . 1 . 1 9 9 ILE CA C 13 62.500 0.2 . 1 . . . . A 252 ILE CA . 36172 1 93 . 1 . 1 9 9 ILE CB C 13 35.500 0.2 . 1 . . . . A 252 ILE CB . 36172 1 94 . 1 . 1 9 9 ILE CG2 C 13 17.200 0.2 . 1 . . . . A 252 ILE CG2 . 36172 1 95 . 1 . 1 9 9 ILE CD1 C 13 12.280 0.2 . 1 . . . . A 252 ILE CD1 . 36172 1 96 . 1 . 1 9 9 ILE N N 15 119.330 0.1 . 1 . . . . A 252 ILE N . 36172 1 97 . 1 . 1 10 10 PRO HA H 1 4.350 0.02 . 1 . . . . A 253 PRO HA . 36172 1 98 . 1 . 1 10 10 PRO HB2 H 1 1.850 0.02 . 2 . . . . A 253 PRO HB2 . 36172 1 99 . 1 . 1 10 10 PRO HB3 H 1 2.500 0.02 . 2 . . . . A 253 PRO HB3 . 36172 1 100 . 1 . 1 10 10 PRO HG2 H 1 2.180 0.02 . 2 . . . . A 253 PRO HG2 . 36172 1 101 . 1 . 1 10 10 PRO HG3 H 1 2.110 0.02 . 2 . . . . A 253 PRO HG3 . 36172 1 102 . 1 . 1 10 10 PRO HD2 H 1 3.840 0.02 . 2 . . . . A 253 PRO HD2 . 36172 1 103 . 1 . 1 10 10 PRO HD3 H 1 3.660 0.02 . 2 . . . . A 253 PRO HD3 . 36172 1 104 . 1 . 1 10 10 PRO CA C 13 64.800 0.2 . 1 . . . . A 253 PRO CA . 36172 1 105 . 1 . 1 10 10 PRO CB C 13 31.400 0.2 . 1 . . . . A 253 PRO CB . 36172 1 106 . 1 . 1 10 10 PRO CG C 13 27.700 0.2 . 1 . . . . A 253 PRO CG . 36172 1 107 . 1 . 1 10 10 PRO CD C 13 49.600 0.2 . 1 . . . . A 253 PRO CD . 36172 1 108 . 1 . 1 11 11 VAL HA H 1 3.820 0.02 . 1 . . . . A 254 VAL HA . 36172 1 109 . 1 . 1 11 11 VAL HB H 1 2.243 0.02 . 1 . . . . A 254 VAL HB . 36172 1 110 . 1 . 1 11 11 VAL HG11 H 1 1.121 0.02 . 2 . . . . A 254 VAL HG11 . 36172 1 111 . 1 . 1 11 11 VAL HG12 H 1 1.121 0.02 . 2 . . . . A 254 VAL HG12 . 36172 1 112 . 1 . 1 11 11 VAL HG13 H 1 1.121 0.02 . 2 . . . . A 254 VAL HG13 . 36172 1 113 . 1 . 1 11 11 VAL HG21 H 1 0.930 0.02 . 2 . . . . A 254 VAL HG21 . 36172 1 114 . 1 . 1 11 11 VAL HG22 H 1 0.930 0.02 . 2 . . . . A 254 VAL HG22 . 36172 1 115 . 1 . 1 11 11 VAL HG23 H 1 0.930 0.02 . 2 . . . . A 254 VAL HG23 . 36172 1 116 . 1 . 1 11 11 VAL CA C 13 65.700 0.2 . 1 . . . . A 254 VAL CA . 36172 1 117 . 1 . 1 11 11 VAL CB C 13 30.900 0.2 . 1 . . . . A 254 VAL CB . 36172 1 118 . 1 . 1 11 11 VAL CG1 C 13 22.089 0.2 . 1 . . . . A 254 VAL CG1 . 36172 1 119 . 1 . 1 11 11 VAL CG2 C 13 20.420 0.2 . 1 . . . . A 254 VAL CG2 . 36172 1 120 . 1 . 1 12 12 TYR H H 1 8.340 0.02 . 1 . . . . A 255 TYR H . 36172 1 121 . 1 . 1 12 12 TYR HA H 1 4.400 0.02 . 1 . . . . A 255 TYR HA . 36172 1 122 . 1 . 1 12 12 TYR HB2 H 1 3.170 0.02 . 2 . . . . A 255 TYR HB2 . 36172 1 123 . 1 . 1 12 12 TYR HB3 H 1 3.140 0.02 . 2 . . . . A 255 TYR HB3 . 36172 1 124 . 1 . 1 12 12 TYR HD1 H 1 7.040 0.02 . 3 . . . . A 255 TYR HD1 . 36172 1 125 . 1 . 1 12 12 TYR HE1 H 1 6.836 0.02 . 3 . . . . A 255 TYR HE1 . 36172 1 126 . 1 . 1 12 12 TYR CA C 13 56.900 0.2 . 1 . . . . A 255 TYR CA . 36172 1 127 . 1 . 1 12 12 TYR CB C 13 36.800 0.2 . 1 . . . . A 255 TYR CB . 36172 1 128 . 1 . 1 12 12 TYR CD1 C 13 131.130 0.2 . 3 . . . . A 255 TYR CD1 . 36172 1 129 . 1 . 1 12 12 TYR CE1 C 13 117.690 0.2 . 3 . . . . A 255 TYR CE1 . 36172 1 130 . 1 . 1 12 12 TYR N N 15 117.800 0.1 . 1 . . . . A 255 TYR N . 36172 1 131 . 1 . 1 13 13 CYS HA H 1 4.340 0.02 . 1 . . . . A 256 CYS HA . 36172 1 132 . 1 . 1 13 13 CYS HB2 H 1 3.270 0.02 . 2 . . . . A 256 CYS HB2 . 36172 1 133 . 1 . 1 13 13 CYS HB3 H 1 3.310 0.02 . 2 . . . . A 256 CYS HB3 . 36172 1 134 . 1 . 1 13 13 CYS CA C 13 58.750 0.2 . 1 . . . . A 256 CYS CA . 36172 1 135 . 1 . 1 13 13 CYS CB C 13 41.200 0.2 . 1 . . . . A 256 CYS CB . 36172 1 136 . 1 . 1 14 14 SER H H 1 7.901 0.02 . 1 . . . . A 257 SER H . 36172 1 137 . 1 . 1 14 14 SER HA H 1 4.180 0.02 . 1 . . . . A 257 SER HA . 36172 1 138 . 1 . 1 14 14 SER HB2 H 1 3.850 0.02 . 2 . . . . A 257 SER HB2 . 36172 1 139 . 1 . 1 14 14 SER HB3 H 1 3.890 0.02 . 2 . . . . A 257 SER HB3 . 36172 1 140 . 1 . 1 14 14 SER CA C 13 62.300 0.2 . 1 . . . . A 257 SER CA . 36172 1 141 . 1 . 1 14 14 SER CB C 13 62.500 0.2 . 1 . . . . A 257 SER CB . 36172 1 142 . 1 . 1 14 14 SER N N 15 116.740 0.1 . 1 . . . . A 257 SER N . 36172 1 143 . 1 . 1 15 15 ILE H H 1 7.913 0.02 . 1 . . . . A 258 ILE H . 36172 1 144 . 1 . 1 15 15 ILE HA H 1 3.734 0.02 . 1 . . . . A 258 ILE HA . 36172 1 145 . 1 . 1 15 15 ILE HB H 1 2.090 0.02 . 1 . . . . A 258 ILE HB . 36172 1 146 . 1 . 1 15 15 ILE HG12 H 1 1.105 0.02 . 1 . . . . A 258 ILE HG12 . 36172 1 147 . 1 . 1 15 15 ILE HG13 H 1 2.000 0.02 . 1 . . . . A 258 ILE HG13 . 36172 1 148 . 1 . 1 15 15 ILE HG21 H 1 0.969 0.02 . 1 . . . . A 258 ILE HG21 . 36172 1 149 . 1 . 1 15 15 ILE HG22 H 1 0.969 0.02 . 1 . . . . A 258 ILE HG22 . 36172 1 150 . 1 . 1 15 15 ILE HG23 H 1 0.969 0.02 . 1 . . . . A 258 ILE HG23 . 36172 1 151 . 1 . 1 15 15 ILE HD11 H 1 0.936 0.02 . 1 . . . . A 258 ILE HD11 . 36172 1 152 . 1 . 1 15 15 ILE HD12 H 1 0.936 0.02 . 1 . . . . A 258 ILE HD12 . 36172 1 153 . 1 . 1 15 15 ILE HD13 H 1 0.936 0.02 . 1 . . . . A 258 ILE HD13 . 36172 1 154 . 1 . 1 15 15 ILE CA C 13 64.750 0.2 . 1 . . . . A 258 ILE CA . 36172 1 155 . 1 . 1 15 15 ILE CB C 13 37.100 0.2 . 1 . . . . A 258 ILE CB . 36172 1 156 . 1 . 1 15 15 ILE CG1 C 13 28.700 0.2 . 1 . . . . A 258 ILE CG1 . 36172 1 157 . 1 . 1 15 15 ILE CG2 C 13 16.800 0.2 . 1 . . . . A 258 ILE CG2 . 36172 1 158 . 1 . 1 15 15 ILE CD1 C 13 13.150 0.2 . 1 . . . . A 258 ILE CD1 . 36172 1 159 . 1 . 1 15 15 ILE N N 15 120.881 0.1 . 1 . . . . A 258 ILE N . 36172 1 160 . 1 . 1 16 16 LEU H H 1 8.023 0.02 . 1 . . . . A 259 LEU H . 36172 1 161 . 1 . 1 16 16 LEU HA H 1 4.040 0.02 . 1 . . . . A 259 LEU HA . 36172 1 162 . 1 . 1 16 16 LEU HB2 H 1 1.750 0.02 . 2 . . . . A 259 LEU HB2 . 36172 1 163 . 1 . 1 16 16 LEU HB3 H 1 1.990 0.02 . 2 . . . . A 259 LEU HB3 . 36172 1 164 . 1 . 1 16 16 LEU HG H 1 1.940 0.02 . 1 . . . . A 259 LEU HG . 36172 1 165 . 1 . 1 16 16 LEU HD11 H 1 0.974 0.02 . 2 . . . . A 259 LEU HD11 . 36172 1 166 . 1 . 1 16 16 LEU HD12 H 1 0.974 0.02 . 2 . . . . A 259 LEU HD12 . 36172 1 167 . 1 . 1 16 16 LEU HD13 H 1 0.974 0.02 . 2 . . . . A 259 LEU HD13 . 36172 1 168 . 1 . 1 16 16 LEU HD21 H 1 1.001 0.02 . 2 . . . . A 259 LEU HD21 . 36172 1 169 . 1 . 1 16 16 LEU HD22 H 1 1.001 0.02 . 2 . . . . A 259 LEU HD22 . 36172 1 170 . 1 . 1 16 16 LEU HD23 H 1 1.001 0.02 . 2 . . . . A 259 LEU HD23 . 36172 1 171 . 1 . 1 16 16 LEU CA C 13 57.700 0.2 . 1 . . . . A 259 LEU CA . 36172 1 172 . 1 . 1 16 16 LEU CB C 13 41.400 0.2 . 1 . . . . A 259 LEU CB . 36172 1 173 . 1 . 1 16 16 LEU CG C 13 26.400 0.2 . 1 . . . . A 259 LEU CG . 36172 1 174 . 1 . 1 16 16 LEU CD1 C 13 23.800 0.2 . 1 . . . . A 259 LEU CD1 . 36172 1 175 . 1 . 1 16 16 LEU CD2 C 13 24.200 0.2 . 1 . . . . A 259 LEU CD2 . 36172 1 176 . 1 . 1 16 16 LEU N N 15 118.235 0.1 . 1 . . . . A 259 LEU N . 36172 1 177 . 1 . 1 17 17 ALA H H 1 8.230 0.02 . 1 . . . . A 260 ALA H . 36172 1 178 . 1 . 1 17 17 ALA HA H 1 3.970 0.02 . 1 . . . . A 260 ALA HA . 36172 1 179 . 1 . 1 17 17 ALA HB1 H 1 1.550 0.02 . 1 . . . . A 260 ALA HB1 . 36172 1 180 . 1 . 1 17 17 ALA HB2 H 1 1.550 0.02 . 1 . . . . A 260 ALA HB2 . 36172 1 181 . 1 . 1 17 17 ALA HB3 H 1 1.550 0.02 . 1 . . . . A 260 ALA HB3 . 36172 1 182 . 1 . 1 17 17 ALA CA C 13 55.000 0.2 . 1 . . . . A 260 ALA CA . 36172 1 183 . 1 . 1 17 17 ALA CB C 13 17.500 0.2 . 1 . . . . A 260 ALA CB . 36172 1 184 . 1 . 1 17 17 ALA N N 15 118.959 0.1 . 1 . . . . A 260 ALA N . 36172 1 185 . 1 . 1 18 18 ALA H H 1 7.990 0.02 . 1 . . . . A 261 ALA H . 36172 1 186 . 1 . 1 18 18 ALA HA H 1 3.966 0.02 . 1 . . . . A 261 ALA HA . 36172 1 187 . 1 . 1 18 18 ALA HB1 H 1 1.560 0.02 . 1 . . . . A 261 ALA HB1 . 36172 1 188 . 1 . 1 18 18 ALA HB2 H 1 1.560 0.02 . 1 . . . . A 261 ALA HB2 . 36172 1 189 . 1 . 1 18 18 ALA HB3 H 1 1.560 0.02 . 1 . . . . A 261 ALA HB3 . 36172 1 190 . 1 . 1 18 18 ALA CA C 13 54.900 0.2 . 1 . . . . A 261 ALA CA . 36172 1 191 . 1 . 1 18 18 ALA CB C 13 17.500 0.2 . 1 . . . . A 261 ALA CB . 36172 1 192 . 1 . 1 18 18 ALA N N 15 118.787 0.1 . 1 . . . . A 261 ALA N . 36172 1 193 . 1 . 1 19 19 VAL H H 1 8.255 0.02 . 1 . . . . A 262 VAL H . 36172 1 194 . 1 . 1 19 19 VAL HA H 1 3.620 0.02 . 1 . . . . A 262 VAL HA . 36172 1 195 . 1 . 1 19 19 VAL HB H 1 2.390 0.02 . 1 . . . . A 262 VAL HB . 36172 1 196 . 1 . 1 19 19 VAL HG11 H 1 0.945 0.02 . 2 . . . . A 262 VAL HG11 . 36172 1 197 . 1 . 1 19 19 VAL HG12 H 1 0.945 0.02 . 2 . . . . A 262 VAL HG12 . 36172 1 198 . 1 . 1 19 19 VAL HG13 H 1 0.945 0.02 . 2 . . . . A 262 VAL HG13 . 36172 1 199 . 1 . 1 19 19 VAL HG21 H 1 1.104 0.02 . 2 . . . . A 262 VAL HG21 . 36172 1 200 . 1 . 1 19 19 VAL HG22 H 1 1.104 0.02 . 2 . . . . A 262 VAL HG22 . 36172 1 201 . 1 . 1 19 19 VAL HG23 H 1 1.104 0.02 . 2 . . . . A 262 VAL HG23 . 36172 1 202 . 1 . 1 19 19 VAL CA C 13 66.167 0.2 . 1 . . . . A 262 VAL CA . 36172 1 203 . 1 . 1 19 19 VAL CB C 13 30.700 0.2 . 1 . . . . A 262 VAL CB . 36172 1 204 . 1 . 1 19 19 VAL CG1 C 13 20.700 0.2 . 1 . . . . A 262 VAL CG1 . 36172 1 205 . 1 . 1 19 19 VAL CG2 C 13 22.400 0.2 . 1 . . . . A 262 VAL CG2 . 36172 1 206 . 1 . 1 19 19 VAL N N 15 116.238 0.1 . 1 . . . . A 262 VAL N . 36172 1 207 . 1 . 1 20 20 VAL H H 1 8.209 0.02 . 1 . . . . A 263 VAL H . 36172 1 208 . 1 . 1 20 20 VAL HA H 1 3.604 0.02 . 1 . . . . A 263 VAL HA . 36172 1 209 . 1 . 1 20 20 VAL HB H 1 2.270 0.02 . 1 . . . . A 263 VAL HB . 36172 1 210 . 1 . 1 20 20 VAL HG11 H 1 0.940 0.02 . 2 . . . . A 263 VAL HG11 . 36172 1 211 . 1 . 1 20 20 VAL HG12 H 1 0.940 0.02 . 2 . . . . A 263 VAL HG12 . 36172 1 212 . 1 . 1 20 20 VAL HG13 H 1 0.940 0.02 . 2 . . . . A 263 VAL HG13 . 36172 1 213 . 1 . 1 20 20 VAL HG21 H 1 1.100 0.02 . 2 . . . . A 263 VAL HG21 . 36172 1 214 . 1 . 1 20 20 VAL HG22 H 1 1.100 0.02 . 2 . . . . A 263 VAL HG22 . 36172 1 215 . 1 . 1 20 20 VAL HG23 H 1 1.100 0.02 . 2 . . . . A 263 VAL HG23 . 36172 1 216 . 1 . 1 20 20 VAL CA C 13 67.300 0.2 . 1 . . . . A 263 VAL CA . 36172 1 217 . 1 . 1 20 20 VAL CB C 13 30.600 0.2 . 1 . . . . A 263 VAL CB . 36172 1 218 . 1 . 1 20 20 VAL CG1 C 13 20.800 0.2 . 1 . . . . A 263 VAL CG1 . 36172 1 219 . 1 . 1 20 20 VAL CG2 C 13 23.300 0.2 . 1 . . . . A 263 VAL CG2 . 36172 1 220 . 1 . 1 20 20 VAL N N 15 118.426 0.1 . 1 . . . . A 263 VAL N . 36172 1 221 . 1 . 1 21 21 VAL H H 1 8.465 0.02 . 1 . . . . A 264 VAL H . 36172 1 222 . 1 . 1 21 21 VAL HA H 1 3.540 0.02 . 1 . . . . A 264 VAL HA . 36172 1 223 . 1 . 1 21 21 VAL HB H 1 2.240 0.02 . 1 . . . . A 264 VAL HB . 36172 1 224 . 1 . 1 21 21 VAL HG11 H 1 0.950 0.02 . 2 . . . . A 264 VAL HG11 . 36172 1 225 . 1 . 1 21 21 VAL HG12 H 1 0.950 0.02 . 2 . . . . A 264 VAL HG12 . 36172 1 226 . 1 . 1 21 21 VAL HG13 H 1 0.950 0.02 . 2 . . . . A 264 VAL HG13 . 36172 1 227 . 1 . 1 21 21 VAL HG21 H 1 1.100 0.02 . 2 . . . . A 264 VAL HG21 . 36172 1 228 . 1 . 1 21 21 VAL HG22 H 1 1.100 0.02 . 2 . . . . A 264 VAL HG22 . 36172 1 229 . 1 . 1 21 21 VAL HG23 H 1 1.100 0.02 . 2 . . . . A 264 VAL HG23 . 36172 1 230 . 1 . 1 21 21 VAL CA C 13 66.900 0.2 . 1 . . . . A 264 VAL CA . 36172 1 231 . 1 . 1 21 21 VAL CB C 13 30.400 0.2 . 1 . . . . A 264 VAL CB . 36172 1 232 . 1 . 1 21 21 VAL CG1 C 13 20.800 0.2 . 1 . . . . A 264 VAL CG1 . 36172 1 233 . 1 . 1 21 21 VAL CG2 C 13 22.870 0.2 . 1 . . . . A 264 VAL CG2 . 36172 1 234 . 1 . 1 21 21 VAL N N 15 118.290 0.1 . 1 . . . . A 264 VAL N . 36172 1 235 . 1 . 1 22 22 GLY H H 1 8.641 0.02 . 1 . . . . A 265 GLY H . 36172 1 236 . 1 . 1 22 22 GLY HA2 H 1 3.637 0.02 . 2 . . . . A 265 GLY HA2 . 36172 1 237 . 1 . 1 22 22 GLY HA3 H 1 3.750 0.02 . 2 . . . . A 265 GLY HA3 . 36172 1 238 . 1 . 1 22 22 GLY CA C 13 47.000 0.2 . 1 . . . . A 265 GLY CA . 36172 1 239 . 1 . 1 22 22 GLY N N 15 106.514 0.1 . 1 . . . . A 265 GLY N . 36172 1 240 . 1 . 1 23 23 LEU H H 1 8.613 0.02 . 1 . . . . A 266 LEU H . 36172 1 241 . 1 . 1 23 23 LEU HA H 1 4.259 0.02 . 1 . . . . A 266 LEU HA . 36172 1 242 . 1 . 1 23 23 LEU HB2 H 1 1.780 0.02 . 2 . . . . A 266 LEU HB2 . 36172 1 243 . 1 . 1 23 23 LEU HB3 H 1 2.010 0.02 . 2 . . . . A 266 LEU HB3 . 36172 1 244 . 1 . 1 23 23 LEU HG H 1 1.960 0.02 . 1 . . . . A 266 LEU HG . 36172 1 245 . 1 . 1 23 23 LEU HD11 H 1 1.000 0.02 . 2 . . . . A 266 LEU HD11 . 36172 1 246 . 1 . 1 23 23 LEU HD12 H 1 1.000 0.02 . 2 . . . . A 266 LEU HD12 . 36172 1 247 . 1 . 1 23 23 LEU HD13 H 1 1.000 0.02 . 2 . . . . A 266 LEU HD13 . 36172 1 248 . 1 . 1 23 23 LEU HD21 H 1 0.940 0.02 . 2 . . . . A 266 LEU HD21 . 36172 1 249 . 1 . 1 23 23 LEU HD22 H 1 0.940 0.02 . 2 . . . . A 266 LEU HD22 . 36172 1 250 . 1 . 1 23 23 LEU HD23 H 1 0.940 0.02 . 2 . . . . A 266 LEU HD23 . 36172 1 251 . 1 . 1 23 23 LEU CA C 13 57.860 0.2 . 1 . . . . A 266 LEU CA . 36172 1 252 . 1 . 1 23 23 LEU CB C 13 41.731 0.2 . 1 . . . . A 266 LEU CB . 36172 1 253 . 1 . 1 23 23 LEU CG C 13 26.400 0.2 . 1 . . . . A 266 LEU CG . 36172 1 254 . 1 . 1 23 23 LEU CD1 C 13 24.600 0.2 . 1 . . . . A 266 LEU CD1 . 36172 1 255 . 1 . 1 23 23 LEU CD2 C 13 23.900 0.2 . 1 . . . . A 266 LEU CD2 . 36172 1 256 . 1 . 1 23 23 LEU N N 15 121.310 0.1 . 1 . . . . A 266 LEU N . 36172 1 257 . 1 . 1 24 24 VAL H H 1 8.519 0.02 . 1 . . . . A 267 VAL H . 36172 1 258 . 1 . 1 24 24 VAL HA H 1 3.620 0.02 . 1 . . . . A 267 VAL HA . 36172 1 259 . 1 . 1 24 24 VAL HB H 1 2.330 0.02 . 1 . . . . A 267 VAL HB . 36172 1 260 . 1 . 1 24 24 VAL HG11 H 1 0.990 0.02 . 2 . . . . A 267 VAL HG11 . 36172 1 261 . 1 . 1 24 24 VAL HG12 H 1 0.990 0.02 . 2 . . . . A 267 VAL HG12 . 36172 1 262 . 1 . 1 24 24 VAL HG13 H 1 0.990 0.02 . 2 . . . . A 267 VAL HG13 . 36172 1 263 . 1 . 1 24 24 VAL HG21 H 1 1.140 0.02 . 2 . . . . A 267 VAL HG21 . 36172 1 264 . 1 . 1 24 24 VAL HG22 H 1 1.140 0.02 . 2 . . . . A 267 VAL HG22 . 36172 1 265 . 1 . 1 24 24 VAL HG23 H 1 1.140 0.02 . 2 . . . . A 267 VAL HG23 . 36172 1 266 . 1 . 1 24 24 VAL CA C 13 66.780 0.2 . 1 . . . . A 267 VAL CA . 36172 1 267 . 1 . 1 24 24 VAL CB C 13 30.500 0.2 . 1 . . . . A 267 VAL CB . 36172 1 268 . 1 . 1 24 24 VAL CG1 C 13 21.100 0.2 . 1 . . . . A 267 VAL CG1 . 36172 1 269 . 1 . 1 24 24 VAL CG2 C 13 22.800 0.2 . 1 . . . . A 267 VAL CG2 . 36172 1 270 . 1 . 1 24 24 VAL N N 15 118.332 0.1 . 1 . . . . A 267 VAL N . 36172 1 271 . 1 . 1 25 25 ALA H H 1 8.820 0.02 . 1 . . . . A 268 ALA H . 36172 1 272 . 1 . 1 25 25 ALA HA H 1 4.050 0.02 . 1 . . . . A 268 ALA HA . 36172 1 273 . 1 . 1 25 25 ALA HB1 H 1 1.600 0.02 . 1 . . . . A 268 ALA HB1 . 36172 1 274 . 1 . 1 25 25 ALA HB2 H 1 1.600 0.02 . 1 . . . . A 268 ALA HB2 . 36172 1 275 . 1 . 1 25 25 ALA HB3 H 1 1.600 0.02 . 1 . . . . A 268 ALA HB3 . 36172 1 276 . 1 . 1 25 25 ALA CA C 13 55.000 0.2 . 1 . . . . A 268 ALA CA . 36172 1 277 . 1 . 1 25 25 ALA CB C 13 17.700 0.2 . 1 . . . . A 268 ALA CB . 36172 1 278 . 1 . 1 25 25 ALA N N 15 121.034 0.1 . 1 . . . . A 268 ALA N . 36172 1 279 . 1 . 1 26 26 TYR H H 1 8.649 0.02 . 1 . . . . A 269 TYR H . 36172 1 280 . 1 . 1 26 26 TYR HA H 1 4.250 0.02 . 1 . . . . A 269 TYR HA . 36172 1 281 . 1 . 1 26 26 TYR HB2 H 1 3.260 0.02 . 2 . . . . A 269 TYR HB2 . 36172 1 282 . 1 . 1 26 26 TYR HB3 H 1 3.400 0.02 . 2 . . . . A 269 TYR HB3 . 36172 1 283 . 1 . 1 26 26 TYR HD1 H 1 7.031 0.02 . 3 . . . . A 269 TYR HD1 . 36172 1 284 . 1 . 1 26 26 TYR HE1 H 1 6.857 0.02 . 3 . . . . A 269 TYR HE1 . 36172 1 285 . 1 . 1 26 26 TYR CA C 13 61.760 0.2 . 1 . . . . A 269 TYR CA . 36172 1 286 . 1 . 1 26 26 TYR CB C 13 38.300 0.2 . 1 . . . . A 269 TYR CB . 36172 1 287 . 1 . 1 26 26 TYR CD1 C 13 131.963 0.2 . 3 . . . . A 269 TYR CD1 . 36172 1 288 . 1 . 1 26 26 TYR CE1 C 13 117.242 0.2 . 3 . . . . A 269 TYR CE1 . 36172 1 289 . 1 . 1 26 26 TYR N N 15 118.002 0.1 . 1 . . . . A 269 TYR N . 36172 1 290 . 1 . 1 27 27 ILE H H 1 8.536 0.02 . 1 . . . . A 270 ILE H . 36172 1 291 . 1 . 1 27 27 ILE HA H 1 3.550 0.02 . 1 . . . . A 270 ILE HA . 36172 1 292 . 1 . 1 27 27 ILE HB H 1 2.130 0.02 . 1 . . . . A 270 ILE HB . 36172 1 293 . 1 . 1 27 27 ILE HG12 H 1 1.370 0.02 . 1 . . . . A 270 ILE HG12 . 36172 1 294 . 1 . 1 27 27 ILE HG13 H 1 2.120 0.02 . 1 . . . . A 270 ILE HG13 . 36172 1 295 . 1 . 1 27 27 ILE HG21 H 1 0.990 0.02 . 1 . . . . A 270 ILE HG21 . 36172 1 296 . 1 . 1 27 27 ILE HG22 H 1 0.990 0.02 . 1 . . . . A 270 ILE HG22 . 36172 1 297 . 1 . 1 27 27 ILE HG23 H 1 0.990 0.02 . 1 . . . . A 270 ILE HG23 . 36172 1 298 . 1 . 1 27 27 ILE HD11 H 1 1.000 0.02 . 1 . . . . A 270 ILE HD11 . 36172 1 299 . 1 . 1 27 27 ILE HD12 H 1 1.000 0.02 . 1 . . . . A 270 ILE HD12 . 36172 1 300 . 1 . 1 27 27 ILE HD13 H 1 1.000 0.02 . 1 . . . . A 270 ILE HD13 . 36172 1 301 . 1 . 1 27 27 ILE CA C 13 64.650 0.2 . 1 . . . . A 270 ILE CA . 36172 1 302 . 1 . 1 27 27 ILE CB C 13 37.000 0.2 . 1 . . . . A 270 ILE CB . 36172 1 303 . 1 . 1 27 27 ILE CG1 C 13 28.800 0.2 . 1 . . . . A 270 ILE CG1 . 36172 1 304 . 1 . 1 27 27 ILE CG2 C 13 17.100 0.2 . 1 . . . . A 270 ILE CG2 . 36172 1 305 . 1 . 1 27 27 ILE CD1 C 13 12.900 0.2 . 1 . . . . A 270 ILE CD1 . 36172 1 306 . 1 . 1 27 27 ILE N N 15 118.300 0.1 . 1 . . . . A 270 ILE N . 36172 1 307 . 1 . 1 28 28 ALA H H 1 8.854 0.02 . 1 . . . . A 271 ALA H . 36172 1 308 . 1 . 1 28 28 ALA HA H 1 3.962 0.02 . 1 . . . . A 271 ALA HA . 36172 1 309 . 1 . 1 28 28 ALA HB1 H 1 1.450 0.02 . 1 . . . . A 271 ALA HB1 . 36172 1 310 . 1 . 1 28 28 ALA HB2 H 1 1.450 0.02 . 1 . . . . A 271 ALA HB2 . 36172 1 311 . 1 . 1 28 28 ALA HB3 H 1 1.450 0.02 . 1 . . . . A 271 ALA HB3 . 36172 1 312 . 1 . 1 28 28 ALA CA C 13 54.970 0.2 . 1 . . . . A 271 ALA CA . 36172 1 313 . 1 . 1 28 28 ALA CB C 13 17.600 0.2 . 1 . . . . A 271 ALA CB . 36172 1 314 . 1 . 1 28 28 ALA N N 15 121.578 0.1 . 1 . . . . A 271 ALA N . 36172 1 315 . 1 . 1 29 29 PHE H H 1 8.762 0.02 . 1 . . . . A 272 PHE H . 36172 1 316 . 1 . 1 29 29 PHE HA H 1 4.280 0.02 . 1 . . . . A 272 PHE HA . 36172 1 317 . 1 . 1 29 29 PHE HB2 H 1 3.289 0.02 . 2 . . . . A 272 PHE HB2 . 36172 1 318 . 1 . 1 29 29 PHE HB3 H 1 3.356 0.02 . 2 . . . . A 272 PHE HB3 . 36172 1 319 . 1 . 1 29 29 PHE HD1 H 1 7.274 0.02 . 3 . . . . A 272 PHE HD1 . 36172 1 320 . 1 . 1 29 29 PHE HE1 H 1 7.419 0.02 . 3 . . . . A 272 PHE HE1 . 36172 1 321 . 1 . 1 29 29 PHE HZ H 1 7.377 0.02 . 1 . . . . A 272 PHE HZ . 36172 1 322 . 1 . 1 29 29 PHE CA C 13 60.850 0.2 . 1 . . . . A 272 PHE CA . 36172 1 323 . 1 . 1 29 29 PHE CB C 13 38.800 0.2 . 1 . . . . A 272 PHE CB . 36172 1 324 . 1 . 1 29 29 PHE CD1 C 13 131.203 0.2 . 3 . . . . A 272 PHE CD1 . 36172 1 325 . 1 . 1 29 29 PHE CE1 C 13 130.601 0.2 . 3 . . . . A 272 PHE CE1 . 36172 1 326 . 1 . 1 29 29 PHE CZ C 13 129.131 0.2 . 1 . . . . A 272 PHE CZ . 36172 1 327 . 1 . 1 29 29 PHE N N 15 117.002 0.1 . 1 . . . . A 272 PHE N . 36172 1 328 . 1 . 1 30 30 LYS H H 1 8.327 0.02 . 1 . . . . A 273 LYS H . 36172 1 329 . 1 . 1 30 30 LYS HA H 1 3.995 0.02 . 1 . . . . A 273 LYS HA . 36172 1 330 . 1 . 1 30 30 LYS HB2 H 1 1.730 0.02 . 2 . . . . A 273 LYS HB2 . 36172 1 331 . 1 . 1 30 30 LYS HB3 H 1 1.850 0.02 . 2 . . . . A 273 LYS HB3 . 36172 1 332 . 1 . 1 30 30 LYS HG2 H 1 1.200 0.02 . 2 . . . . A 273 LYS HG2 . 36172 1 333 . 1 . 1 30 30 LYS HG3 H 1 1.340 0.02 . 2 . . . . A 273 LYS HG3 . 36172 1 334 . 1 . 1 30 30 LYS HD2 H 1 1.650 0.02 . 2 . . . . A 273 LYS HD2 . 36172 1 335 . 1 . 1 30 30 LYS HD3 H 1 1.630 0.02 . 2 . . . . A 273 LYS HD3 . 36172 1 336 . 1 . 1 30 30 LYS HE2 H 1 2.930 0.02 . 2 . . . . A 273 LYS HE2 . 36172 1 337 . 1 . 1 30 30 LYS HE3 H 1 3.050 0.02 . 2 . . . . A 273 LYS HE3 . 36172 1 338 . 1 . 1 30 30 LYS CA C 13 56.950 0.2 . 1 . . . . A 273 LYS CA . 36172 1 339 . 1 . 1 30 30 LYS CB C 13 30.822 0.2 . 1 . . . . A 273 LYS CB . 36172 1 340 . 1 . 1 30 30 LYS CG C 13 23.600 0.2 . 1 . . . . A 273 LYS CG . 36172 1 341 . 1 . 1 30 30 LYS CD C 13 27.400 0.2 . 1 . . . . A 273 LYS CD . 36172 1 342 . 1 . 1 30 30 LYS CE C 13 41.300 0.2 . 1 . . . . A 273 LYS CE . 36172 1 343 . 1 . 1 30 30 LYS N N 15 117.700 0.1 . 1 . . . . A 273 LYS N . 36172 1 344 . 1 . 1 31 31 ARG H H 1 8.209 0.02 . 1 . . . . A 274 ARG H . 36172 1 345 . 1 . 1 31 31 ARG HA H 1 4.268 0.02 . 1 . . . . A 274 ARG HA . 36172 1 346 . 1 . 1 31 31 ARG HB2 H 1 1.860 0.02 . 2 . . . . A 274 ARG HB2 . 36172 1 347 . 1 . 1 31 31 ARG HB3 H 1 1.940 0.02 . 2 . . . . A 274 ARG HB3 . 36172 1 348 . 1 . 1 31 31 ARG HG2 H 1 1.620 0.02 . 2 . . . . A 274 ARG HG2 . 36172 1 349 . 1 . 1 31 31 ARG HG3 H 1 1.670 0.02 . 2 . . . . A 274 ARG HG3 . 36172 1 350 . 1 . 1 31 31 ARG HD2 H 1 3.064 0.02 . 2 . . . . A 274 ARG HD2 . 36172 1 351 . 1 . 1 31 31 ARG HD3 H 1 3.205 0.02 . 2 . . . . A 274 ARG HD3 . 36172 1 352 . 1 . 1 31 31 ARG HE H 1 7.732 0.02 . 1 . . . . A 274 ARG HE . 36172 1 353 . 1 . 1 31 31 ARG CA C 13 56.635 0.2 . 1 . . . . A 274 ARG CA . 36172 1 354 . 1 . 1 31 31 ARG CB C 13 29.500 0.2 . 1 . . . . A 274 ARG CB . 36172 1 355 . 1 . 1 31 31 ARG CG C 13 26.900 0.2 . 1 . . . . A 274 ARG CG . 36172 1 356 . 1 . 1 31 31 ARG CD C 13 42.200 0.2 . 1 . . . . A 274 ARG CD . 36172 1 357 . 1 . 1 31 31 ARG N N 15 117.919 0.1 . 1 . . . . A 274 ARG N . 36172 1 358 . 1 . 1 31 31 ARG NE N 15 84.188 0.1 . 1 . . . . A 274 ARG NE . 36172 1 359 . 1 . 1 32 32 TRP H H 1 8.306 0.02 . 1 . . . . A 275 TRP H . 36172 1 360 . 1 . 1 32 32 TRP HA H 1 4.555 0.02 . 1 . . . . A 275 TRP HA . 36172 1 361 . 1 . 1 32 32 TRP HB2 H 1 3.380 0.02 . 2 . . . . A 275 TRP HB2 . 36172 1 362 . 1 . 1 32 32 TRP HB3 H 1 3.360 0.02 . 2 . . . . A 275 TRP HB3 . 36172 1 363 . 1 . 1 32 32 TRP HD1 H 1 7.288 0.02 . 1 . . . . A 275 TRP HD1 . 36172 1 364 . 1 . 1 32 32 TRP HE1 H 1 10.637 0.02 . 1 . . . . A 275 TRP HE1 . 36172 1 365 . 1 . 1 32 32 TRP HE3 H 1 7.598 0.02 . 4 . . . . A 275 TRP HE3 . 36172 1 366 . 1 . 1 32 32 TRP HZ2 H 1 7.567 0.02 . 4 . . . . A 275 TRP HZ2 . 36172 1 367 . 1 . 1 32 32 TRP HZ3 H 1 7.030 0.02 . 4 . . . . A 275 TRP HZ3 . 36172 1 368 . 1 . 1 32 32 TRP HH2 H 1 7.184 0.02 . 1 . . . . A 275 TRP HH2 . 36172 1 369 . 1 . 1 32 32 TRP CA C 13 58.527 0.2 . 1 . . . . A 275 TRP CA . 36172 1 370 . 1 . 1 32 32 TRP CB C 13 29.000 0.2 . 1 . . . . A 275 TRP CB . 36172 1 371 . 1 . 1 32 32 TRP CD1 C 13 125.741 0.2 . 4 . . . . A 275 TRP CD1 . 36172 1 372 . 1 . 1 32 32 TRP CE3 C 13 120.350 0.2 . 4 . . . . A 275 TRP CE3 . 36172 1 373 . 1 . 1 32 32 TRP CZ2 C 13 113.920 0.2 . 4 . . . . A 275 TRP CZ2 . 36172 1 374 . 1 . 1 32 32 TRP CZ3 C 13 120.400 0.2 . 4 . . . . A 275 TRP CZ3 . 36172 1 375 . 1 . 1 32 32 TRP CH2 C 13 123.249 0.2 . 1 . . . . A 275 TRP CH2 . 36172 1 376 . 1 . 1 32 32 TRP N N 15 120.104 0.1 . 1 . . . . A 275 TRP N . 36172 1 377 . 1 . 1 32 32 TRP NE1 N 15 129.950 0.1 . 1 . . . . A 275 TRP NE1 . 36172 1 378 . 1 . 1 33 33 ASN H H 1 7.944 0.02 . 1 . . . . A 276 ASN H . 36172 1 379 . 1 . 1 33 33 ASN HA H 1 4.564 0.02 . 1 . . . . A 276 ASN HA . 36172 1 380 . 1 . 1 33 33 ASN HB2 H 1 2.754 0.02 . 2 . . . . A 276 ASN HB2 . 36172 1 381 . 1 . 1 33 33 ASN HB3 H 1 2.428 0.02 . 2 . . . . A 276 ASN HB3 . 36172 1 382 . 1 . 1 33 33 ASN HD21 H 1 7.221 0.02 . 2 . . . . A 276 ASN HD21 . 36172 1 383 . 1 . 1 33 33 ASN HD22 H 1 6.683 0.02 . 2 . . . . A 276 ASN HD22 . 36172 1 384 . 1 . 1 33 33 ASN CA C 13 52.587 0.2 . 1 . . . . A 276 ASN CA . 36172 1 385 . 1 . 1 33 33 ASN CB C 13 39.000 0.2 . 1 . . . . A 276 ASN CB . 36172 1 386 . 1 . 1 33 33 ASN N N 15 117.292 0.1 . 1 . . . . A 276 ASN N . 36172 1 387 . 1 . 1 33 33 ASN ND2 N 15 112.106 0.1 . 1 . . . . A 276 ASN ND2 . 36172 1 388 . 1 . 1 34 34 SER H H 1 7.570 0.02 . 1 . . . . A 277 SER H . 36172 1 389 . 1 . 1 34 34 SER HA H 1 4.310 0.02 . 1 . . . . A 277 SER HA . 36172 1 390 . 1 . 1 34 34 SER HB2 H 1 3.939 0.02 . 2 . . . . A 277 SER HB2 . 36172 1 391 . 1 . 1 34 34 SER HB3 H 1 3.939 0.02 . 2 . . . . A 277 SER HB3 . 36172 1 392 . 1 . 1 34 34 SER CA C 13 59.676 0.2 . 1 . . . . A 277 SER CA . 36172 1 393 . 1 . 1 34 34 SER CB C 13 64.567 0.2 . 1 . . . . A 277 SER CB . 36172 1 394 . 1 . 1 34 34 SER N N 15 120.408 0.1 . 1 . . . . A 277 SER N . 36172 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 365 36172 1 1 366 36172 1 1 367 36172 1 2 371 36172 1 2 372 36172 1 2 373 36172 1 2 374 36172 1 stop_ save_