data_25022 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25022 _Entry.Title ; Polyglutamine binding peptide 1 (QBP1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-06-16 _Entry.Accession_date 2014-06-16 _Entry.Last_release_date 2014-09-18 _Entry.Original_release_date 2014-09-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Chemical Shift data for QBP1 and a scrambled variant' _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.Entry_ID 1 Douglas Laurents . V. . 25022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 73 25022 '13C chemical shifts' 44 25022 '15N chemical shifts' 11 25022 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 . . 2014-09-18 2014-06-16 original author . 25022 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25022 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.abb.2014.06.025 _Citation.PubMed_ID 25009140 _Citation.Full_citation . _Citation.Title 'NMR spectroscopy reveals a preferred conformation with a defined hydrophobic cluster for polyglutamine binding peptide 1.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full 'Archives of biochemistry and biophysics' _Citation.Journal_volume 558 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1096-0384 _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 104 _Citation.Page_last 110 _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Francisco Ramos-Martin F. . . 25022 1 2 Ruben Hervas R. . . 25022 1 3 Mariano Carrion-Vazquez M. . . 25022 1 4 Douglas Laurents D. V. . 25022 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Protein misfolding & aggregation' 25022 1 'CAG-expansion diseasees' 25022 1 NMR 25022 1 'Amyloid Inhibitor' 25022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25022 _Assembly.ID 1 _Assembly.Name 'Polyglutamine binding peptide 1 (QBP1)' _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 'Polyglutamine binding peptide 1 (QBP1)' 1 $Polyglutamine_binding_peptide_1 A . yes native no no . . . 25022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Polyglutamine_binding_peptide_1 _Entity.Sf_category entity _Entity.Sf_framecode Polyglutamine_binding_peptide_1 _Entity.Entry_ID 25022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Polyglutamine_binding_peptide_1 _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 XWKWWPGIFX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'THE ABOVE MENTIONED RESIDUES ARE LABELED 1-8, N-TERMINAL ACETYL AND C-TERMINAL AMIDE GROUPS WERE ALSO ASSIGNED' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'IN VIVO AND IN VITRO INHIBITOR OF POLYGLUTAMINE AGGREGATION AND TOXICITY' 25022 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 0 ACE . 25022 1 2 1 TRP . 25022 1 3 2 LYS . 25022 1 4 3 TRP . 25022 1 5 4 TRP . 25022 1 6 5 PRO . 25022 1 7 6 GLY . 25022 1 8 7 ILE . 25022 1 9 8 PHE . 25022 1 10 9 AMD . 25022 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 . ACE 1 1 25022 1 . TRP 2 2 25022 1 . LYS 3 3 25022 1 . TRP 4 4 25022 1 . TRP 5 5 25022 1 . PRO 6 6 25022 1 . GLY 7 7 25022 1 . ILE 8 8 25022 1 . PHE 9 9 25022 1 . AMD 10 10 25022 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 25022 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Polyglutamine_binding_peptide_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25022 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 25022 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Polyglutamine_binding_peptide_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25022 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 25022 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 CC=O SMILES CACTVS 3.341 25022 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 25022 ACE CC=O SMILES_CANONICAL CACTVS 3.341 25022 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25022 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 25022 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 25022 ACE O=CC SMILES ACDLabs 10.04 25022 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 25022 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25022 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 25022 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 25022 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 25022 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 25022 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 25022 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 25022 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 25022 ACE 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 C O no N 1 . 25022 ACE 2 . SING C CH3 no N 2 . 25022 ACE 3 . SING C H no N 3 . 25022 ACE 4 . SING CH3 H1 no N 4 . 25022 ACE 5 . SING CH3 H2 no N 5 . 25022 ACE 6 . SING CH3 H3 no N 6 . 25022 ACE stop_ save_ save_chem_comp_AMD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AMD _Chem_comp.Entry_ID 25022 _Chem_comp.ID AMD _Chem_comp.Provenance PDB _Chem_comp.Name ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AMD _Chem_comp.PDB_code AMD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AMD _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 30 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H19N6O9P/c15-6(1-10(22)23)14(24)29-30(25,26)27-3-8-7(21)2-9(28-8)20-5-19-11-12(16)17-4-18-13(11)20/h4-9,21H,1-3,15H2,(H,22,23)(H,25,26)(H2,16,17,18)/t6-,7-,8+,9+/m0/s1 _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 A _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 H19 N6 O9 P' _Chem_comp.Formula_weight 446.309 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OC(=O)C(CC(=O)O)N)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25022 AMD c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)[C@H](CC(=O)O)N)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25022 AMD HIZUKUAUIJEUGQ-RBXMUDONSA-N InChIKey InChI 1.03 25022 AMD InChI=1S/C14H19N6O9P/c15-6(1-10(22)23)14(24)29-30(25,26)27-3-8-7(21)2-9(28-8)20-5-19-11-12(16)17-4-18-13(11)20/h4-9,21H,1-3,15H2,(H,22,23)(H,25,26)(H2,16,17,18)/t6-,7-,8+,9+/m0/s1 InChI InChI 1.03 25022 AMD N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23 SMILES_CANONICAL CACTVS 3.341 25022 AMD N[CH](CC(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23 SMILES CACTVS 3.341 25022 AMD O=C(O)CC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O SMILES ACDLabs 10.04 25022 AMD 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 '(3S)-3-amino-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25022 AMD 5'-O-[(S)-{[(2S)-2-amino-3-carboxypropanoyl]oxy}(hydroxy)phosphoryl]-2'-deoxyadenosine 'SYSTEMATIC NAME' ACDLabs 10.04 25022 AMD 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 P P P P . P . . S 0 . . . 1 no no . . . . 53.517 . 39.440 . -13.211 . 2.504 1.434 0.332 1 . 25022 AMD O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 52.787 . 38.085 . -13.327 . 2.229 1.011 1.723 2 . 25022 AMD O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 54.708 . 39.733 . -14.148 . 3.014 2.961 0.325 3 . 25022 AMD O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 52.572 . 40.559 . -14.041 . 3.639 0.485 -0.303 4 . 25022 AMD O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 54.002 . 39.699 . -11.687 . 1.156 1.315 -0.541 5 . 25022 AMD C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 55.003 . 40.711 . -11.387 . 0.157 2.081 0.135 6 . 25022 AMD C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 56.141 . 40.126 . -10.574 . -1.156 2.010 -0.647 7 . 25022 AMD O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 55.653 . 39.739 . -9.265 . -1.713 0.679 -0.586 8 . 25022 AMD C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 56.377 . 38.615 . -8.797 . -3.116 0.798 -0.872 9 . 25022 AMD N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 55.417 . 37.574 . -8.439 . -3.867 -0.197 -0.102 10 . 25022 AMD C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 55.316 . 36.921 . -7.233 . -5.108 -0.695 -0.411 11 . 25022 AMD N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 56.076 . 37.094 . -6.141 . -5.977 -0.504 -1.398 12 . 25022 AMD C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 55.674 . 36.291 . -5.149 . -7.120 -1.157 -1.422 13 . 25022 AMD N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 54.672 . 35.412 . -5.126 . -7.458 -2.027 -0.488 14 . 25022 AMD C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 53.914 . 35.273 . -6.242 . -6.651 -2.288 0.535 15 . 25022 AMD N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 52.878 . 34.424 . -6.219 . -7.015 -3.201 1.509 16 . 25022 AMD C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 54.251 . 36.051 . -7.366 . -5.419 -1.616 0.604 17 . 25022 AMD N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 53.698 . 36.144 . -8.634 . -4.376 -1.625 1.469 18 . 25022 AMD C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 54.424 . 37.056 . -9.229 . -3.465 -0.793 1.056 19 . 25022 AMD C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 57.382 . 38.223 . -9.881 . -3.549 2.219 -0.461 20 . 25022 AMD C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 56.760 . 38.850 . -11.122 . -2.240 2.890 0.025 21 . 25022 AMD O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 57.754 . 39.089 . -12.112 . -2.161 4.243 -0.429 22 . 25022 AMD N N N N . N . . N 0 . . . 1 no no . . . . 50.103 . 42.877 . -14.628 . 7.194 -0.176 0.280 23 . 25022 AMD CA CA CA CA . C . . S 0 . . . 1 no no . . . . 51.406 . 42.217 . -14.832 . 5.884 -0.542 -0.276 24 . 25022 AMD CB CB CB CB . C . . N 0 . . . 1 no no . . . . 52.539 . 43.250 . -14.887 . 5.577 -2.002 0.062 25 . 25022 AMD CG CG CG CG . C . . N 0 . . . 1 no no . . . . 52.486 . 44.101 . -16.139 . 6.569 -2.899 -0.633 26 . 25022 AMD OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 52.755 . 45.320 . -16.050 . 7.433 -2.419 -1.328 27 . 25022 AMD OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 no no . . . . 52.137 . 43.557 . -17.207 . 6.492 -4.230 -0.481 28 . 25022 AMD C C C C . C . . N 0 . . . 1 no no . . . . 51.671 . 41.220 . -13.715 . 4.821 0.345 0.318 29 . 25022 AMD O O O O . O . . N 0 . . . 1 no no . . . . 50.943 . 41.144 . -12.725 . 5.032 0.931 1.354 30 . 25022 AMD HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 55.157 . 40.567 . -14.076 . 3.181 3.196 -0.598 31 . 25022 AMD H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 55.373 . 41.210 . -12.312 . 0.006 1.679 1.136 32 . 25022 AMD H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 54.552 . 41.598 . -10.884 . 0.482 3.119 0.206 33 . 25022 AMD H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 56.906 . 40.936 . -10.581 . -1.002 2.314 -1.682 34 . 25022 AMD H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 56.970 . 38.818 . -7.875 . -3.291 0.650 -1.938 35 . 25022 AMD H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 56.253 . 36.364 . -4.213 . -7.805 -0.975 -2.236 36 . 25022 AMD H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 52.307 . 34.319 . -7.058 . -6.417 -3.383 2.251 37 . 25022 AMD H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 52.270 . 34.667 . -5.436 . -7.868 -3.660 1.450 38 . 25022 AMD H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 54.222 . 37.352 . -10.272 . -2.527 -0.603 1.557 39 . 25022 AMD H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . 58.438 . 38.520 . -9.678 . -3.955 2.756 -1.318 40 . 25022 AMD H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . 57.595 . 37.131 . -9.957 . -4.281 2.176 0.345 41 . 25022 AMD H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 56.007 . 38.209 . -11.637 . -2.158 2.842 1.111 42 . 25022 AMD HO'3 HO'3 HO'3 3HO* . H . . N 0 . . . 0 no no . . . . 58.140 . 38.291 . -12.454 . -2.916 4.711 -0.046 43 . 25022 AMD H H H H . H . . N 0 . . . 1 no no . . . . 49.349 . 42.190 . -14.591 . 7.133 -0.309 1.278 44 . 25022 AMD HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 49.927 . 43.591 . -15.334 . 7.855 -0.858 -0.063 45 . 25022 AMD HA HA HA HA . H . . N 0 . . . 1 no no . . . . 51.371 . 41.675 . -15.806 . 5.900 -0.415 -1.358 46 . 25022 AMD HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 52.548 . 43.884 . -13.970 . 5.648 -2.149 1.140 47 . 25022 AMD HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 53.534 . 42.760 . -14.776 . 4.569 -2.248 -0.272 48 . 25022 AMD HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 52.103 . 44.090 . -17.992 . 7.129 -4.805 -0.927 49 . 25022 AMD 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 P O1P no N 1 . 25022 AMD 2 . SING P O2P no N 2 . 25022 AMD 3 . SING P O3P no N 3 . 25022 AMD 4 . SING P O5' no N 4 . 25022 AMD 5 . SING O2P HOP2 no N 5 . 25022 AMD 6 . SING O3P C no N 6 . 25022 AMD 7 . SING O5' C5' no N 7 . 25022 AMD 8 . SING C5' C4' no N 8 . 25022 AMD 9 . SING C5' H5'1 no N 9 . 25022 AMD 10 . SING C5' H5'2 no N 10 . 25022 AMD 11 . SING C4' O4' no N 11 . 25022 AMD 12 . SING C4' C3' no N 12 . 25022 AMD 13 . SING C4' H4' no N 13 . 25022 AMD 14 . SING O4' C1' no N 14 . 25022 AMD 15 . SING C1' N9 no N 15 . 25022 AMD 16 . SING C1' C2' no N 16 . 25022 AMD 17 . SING C1' H1' no N 17 . 25022 AMD 18 . SING N9 C4 yes N 18 . 25022 AMD 19 . SING N9 C8 yes N 19 . 25022 AMD 20 . SING C4 N3 yes N 20 . 25022 AMD 21 . DOUB C4 C5 yes N 21 . 25022 AMD 22 . DOUB N3 C2 yes N 22 . 25022 AMD 23 . SING C2 N1 yes N 23 . 25022 AMD 24 . SING C2 H2 no N 24 . 25022 AMD 25 . DOUB N1 C6 yes N 25 . 25022 AMD 26 . SING C6 N6 no N 26 . 25022 AMD 27 . SING C6 C5 yes N 27 . 25022 AMD 28 . SING N6 H61 no N 28 . 25022 AMD 29 . SING N6 H62 no N 29 . 25022 AMD 30 . SING C5 N7 yes N 30 . 25022 AMD 31 . DOUB N7 C8 yes N 31 . 25022 AMD 32 . SING C8 H8 no N 32 . 25022 AMD 33 . SING C2' C3' no N 33 . 25022 AMD 34 . SING C2' H2'1 no N 34 . 25022 AMD 35 . SING C2' H2'2 no N 35 . 25022 AMD 36 . SING C3' O3' no N 36 . 25022 AMD 37 . SING C3' H3' no N 37 . 25022 AMD 38 . SING O3' HO'3 no N 38 . 25022 AMD 39 . SING N CA no N 39 . 25022 AMD 40 . SING N H no N 40 . 25022 AMD 41 . SING N HN2 no N 41 . 25022 AMD 42 . SING CA CB no N 42 . 25022 AMD 43 . SING CA C no N 43 . 25022 AMD 44 . SING CA HA no N 44 . 25022 AMD 45 . SING CB CG no N 45 . 25022 AMD 46 . SING CB HB1 no N 46 . 25022 AMD 47 . SING CB HB2 no N 47 . 25022 AMD 48 . DOUB CG OD1 no N 48 . 25022 AMD 49 . SING CG OD2 no N 49 . 25022 AMD 50 . SING OD2 HD2 no N 50 . 25022 AMD 51 . DOUB C O no N 51 . 25022 AMD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25022 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Polyglutamine binding peptide 1' 'natural abundance' . . 1 $Polyglutamine_binding_peptide_1 . . 0.75 . . mM . . . . 25022 1 2 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 25022 1 3 'potassium dihydrogen phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25022 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25022 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25022 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25022 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'QBP1 in D2O for 13C NMR spectra' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Polyglutamine binding peptide 1' 'natural abundance' . . 1 $Polyglutamine_binding_peptide_1 . . 0.75 . . mM . . . . 25022 2 2 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 25022 2 3 'potassium dihydrogen phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25022 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25022 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25022 _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 temperature 278 . K 25022 1 pH 6.9 0.05 pH 25022 1 pressure 1 . atm 25022 1 'ionic strength' 0.02 . M 25022 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25022 _Sample_condition_list.ID 2 _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 temperature 278 . K 25022 2 pH 6.9 0.05 pH 25022 2 pressure 1 . atm 25022 2 'ionic strength' 0.02 . M 25022 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25022 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25022 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25022 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25022 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25022 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with cyroprobe and z-gradients' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25022 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with cyroprobe and z-gradients' _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 25022 _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 AMX . 600 'equipped with cyroprobe and z-gradients' . . 25022 1 2 spectrometer_2 Bruker Avance . 800 'equipped with cyroprobe and z-gradients' . . 25022 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 25022 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25022 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25022 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25022 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25022 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25022 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25022 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25022 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 25022 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25022 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25022 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25022 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 25022 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 'For 1H, this is a upper limit for the variation observed for several signals in the same and different spectra. For 13C and 15N, it is estimated from the peak width.' _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-1H TOCSY' . . . 25022 1 3 '2D 1H-15N HSQC' . . . 25022 1 6 '2D 1H-13C HSQC aliphatic' . . . 25022 1 7 '2D 1H-13C HSQC aromatic' . . . 25022 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 ACE H H 1 1.98 0.01 . 1 . . . . 0 ACE H . 25022 1 2 . 1 1 1 1 ACE CM C 13 24.2 0.1 . 1 . . . . 0 ACE CM . 25022 1 3 . 1 1 2 2 TRP H H 1 8.31 0.01 . 1 . . . . 1 TRP H . 25022 1 4 . 1 1 2 2 TRP HA H 1 4.46 0.01 . 1 . . . . 1 TRP HA . 25022 1 5 . 1 1 2 2 TRP HB2 H 1 3.13 0.01 . 1 . . . . 1 TRP HB2 . 25022 1 6 . 1 1 2 2 TRP HB3 H 1 3.13 0.01 . 1 . . . . 1 TRP HB3 . 25022 1 7 . 1 1 2 2 TRP HD1 H 1 7.09 0.01 . 1 . . . . 1 TRP HD1 . 25022 1 8 . 1 1 2 2 TRP HE1 H 1 10.06 0.01 . 1 . . . . 1 TRP HE1 . 25022 1 9 . 1 1 2 2 TRP HE3 H 1 7.54 0.01 . 1 . . . . 1 TRP HE3 . 25022 1 10 . 1 1 2 2 TRP HZ2 H 1 7.44 0.01 . 1 . . . . 1 TRP HZ2 . 25022 1 11 . 1 1 2 2 TRP HZ3 H 1 7.11 0.01 . 1 . . . . 1 TRP HZ3 . 25022 1 12 . 1 1 2 2 TRP HH2 H 1 7.22 0.01 . 1 . . . . 1 TRP HH2 . 25022 1 13 . 1 1 2 2 TRP CA C 13 57.8 0.1 . 1 . . . . 1 TRP CA . 25022 1 14 . 1 1 2 2 TRP CB C 13 29.4 0.1 . 1 . . . . 1 TRP CB . 25022 1 15 . 1 1 2 2 TRP CD1 C 13 126.9 0.1 . 1 . . . . 1 TRP CD1 . 25022 1 16 . 1 1 2 2 TRP CE3 C 13 120.9 0.1 . 1 . . . . 1 TRP CE3 . 25022 1 17 . 1 1 2 2 TRP CZ2 C 13 114.4 0.1 . 1 . . . . 1 TRP CZ2 . 25022 1 18 . 1 1 2 2 TRP CZ3 C 13 121.9 0.1 . 1 . . . . 1 TRP CZ3 . 25022 1 19 . 1 1 2 2 TRP CH2 C 13 124.5 0.1 . 1 . . . . 1 TRP CH2 . 25022 1 20 . 1 1 2 2 TRP N N 15 127.4 0.2 . 1 . . . . 1 TRP N . 25022 1 21 . 1 1 2 2 TRP NE1 N 15 129.0 0.2 . 1 . . . . 1 TRP NE1 . 25022 1 22 . 1 1 3 3 LYS H H 1 7.97 0.01 . 1 . . . . 2 LYS H . 25022 1 23 . 1 1 3 3 LYS HA H 1 4.06 0.01 . 1 . . . . 2 LYS HA . 25022 1 24 . 1 1 3 3 LYS HB2 H 1 1.44 0.01 . 2 . . . . 2 LYS HB2 . 25022 1 25 . 1 1 3 3 LYS HB3 H 1 1.37 0.01 . 2 . . . . 2 LYS HB3 . 25022 1 26 . 1 1 3 3 LYS HG2 H 1 1.02 0.01 . 2 . . . . 2 LYS HG2 . 25022 1 27 . 1 1 3 3 LYS HG3 H 1 1.02 0.01 . 2 . . . . 2 LYS HG3 . 25022 1 28 . 1 1 3 3 LYS HD2 H 1 1.47 0.01 . 2 . . . . 2 LYS HD2 . 25022 1 29 . 1 1 3 3 LYS HD3 H 1 1.47 0.01 . 2 . . . . 2 LYS HD3 . 25022 1 30 . 1 1 3 3 LYS HE2 H 1 2.73 0.01 . 2 . . . . 2 LYS HE2 . 25022 1 31 . 1 1 3 3 LYS HE3 H 1 2.73 0.01 . 2 . . . . 2 LYS HE3 . 25022 1 32 . 1 1 3 3 LYS CA C 13 55.6 0.1 . 1 . . . . 2 LYS CA . 25022 1 33 . 1 1 3 3 LYS CB C 13 33.4 0.1 . 1 . . . . 2 LYS CB . 25022 1 34 . 1 1 3 3 LYS CG C 13 24.3 0.1 . 1 . . . . 2 LYS CG . 25022 1 35 . 1 1 3 3 LYS CD C 13 28.9 0.1 . 1 . . . . 2 LYS CD . 25022 1 36 . 1 1 3 3 LYS CE C 13 41.7 0.1 . 1 . . . . 2 LYS CE . 25022 1 37 . 1 1 3 3 LYS N N 15 123.4 0.2 . 1 . . . . 2 LYS N . 25022 1 38 . 1 1 4 4 TRP H H 1 7.87 0.01 . 1 . . . . 3 TRP H . 25022 1 39 . 1 1 4 4 TRP HA H 1 4.30 0.01 . 1 . . . . 3 TRP HA . 25022 1 40 . 1 1 4 4 TRP HB2 H 1 3.06 0.01 . 1 . . . . 3 TRP HB2 . 25022 1 41 . 1 1 4 4 TRP HB3 H 1 3.06 0.01 . 1 . . . . 3 TRP HB3 . 25022 1 42 . 1 1 4 4 TRP HD1 H 1 7.19 0.01 . 1 . . . . 3 TRP HD1 . 25022 1 43 . 1 1 4 4 TRP HE1 H 1 10.25 0.01 . 1 . . . . 3 TRP HE1 . 25022 1 44 . 1 1 4 4 TRP HE3 H 1 7.54 0.01 . 1 . . . . 3 TRP HE3 . 25022 1 45 . 1 1 4 4 TRP HZ2 H 1 7.44 0.01 . 1 . . . . 3 TRP HZ2 . 25022 1 46 . 1 1 4 4 TRP HZ3 H 1 7.11 0.01 . 1 . . . . 3 TRP HZ3 . 25022 1 47 . 1 1 4 4 TRP HH2 H 1 7.22 0.01 . 1 . . . . 3 TRP HH2 . 25022 1 48 . 1 1 4 4 TRP CA C 13 55.6 0.1 . 1 . . . . 3 TRP CA . 25022 1 49 . 1 1 4 4 TRP CB C 13 29.5 0.1 . 1 . . . . 3 TRP CB . 25022 1 50 . 1 1 4 4 TRP CD1 C 13 127.0 0.1 . 1 . . . . 3 TRP CD1 . 25022 1 51 . 1 1 4 4 TRP CE3 C 13 120.9 0.1 . 1 . . . . 3 TRP CE3 . 25022 1 52 . 1 1 4 4 TRP CZ2 C 13 114.1 0.1 . 1 . . . . 3 TRP CZ2 . 25022 1 53 . 1 1 4 4 TRP CZ3 C 13 121.9 0.1 . 1 . . . . 3 TRP CZ3 . 25022 1 54 . 1 1 4 4 TRP CH2 C 13 124.5 0.1 . 1 . . . . 3 TRP CH2 . 25022 1 55 . 1 1 4 4 TRP N N 15 121.5 0.2 . 1 . . . . 3 TRP N . 25022 1 56 . 1 1 4 4 TRP NE1 N 15 129.6 0.2 . 1 . . . . 3 TRP NE1 . 25022 1 57 . 1 1 5 5 TRP H H 1 7.47 0.01 . 1 . . . . 4 TRP H . 25022 1 58 . 1 1 5 5 TRP HA H 1 4.66 0.01 . 1 . . . . 4 TRP HA . 25022 1 59 . 1 1 5 5 TRP HB2 H 1 3.14 0.01 . 2 . . . . 4 TRP HB2 . 25022 1 60 . 1 1 5 5 TRP HB3 H 1 2.97 0.01 . 2 . . . . 4 TRP HB3 . 25022 1 61 . 1 1 5 5 TRP HD1 H 1 7.08 0.01 . 1 . . . . 4 TRP HD1 . 25022 1 62 . 1 1 5 5 TRP HE1 H 1 10.22 0.01 . 1 . . . . 4 TRP HE1 . 25022 1 63 . 1 1 5 5 TRP HE3 H 1 7.47 0.01 . 1 . . . . 4 TRP HE3 . 25022 1 64 . 1 1 5 5 TRP HZ2 H 1 7.41 0.01 . 1 . . . . 4 TRP HZ2 . 25022 1 65 . 1 1 5 5 TRP HZ3 H 1 7.06 0.01 . 1 . . . . 4 TRP HZ3 . 25022 1 66 . 1 1 5 5 TRP HH2 H 1 7.18 0.01 . 1 . . . . 4 TRP HH2 . 25022 1 67 . 1 1 5 5 TRP CA C 13 54.4 0.1 . 1 . . . . 4 TRP CA . 25022 1 68 . 1 1 5 5 TRP CB C 13 29.0 0.1 . 1 . . . . 4 TRP CB . 25022 1 69 . 1 1 5 5 TRP CD1 C 13 127.3 0.1 . 1 . . . . 4 TRP CD1 . 25022 1 70 . 1 1 5 5 TRP CE3 C 13 120.7 0.1 . 1 . . . . 4 TRP CE3 . 25022 1 71 . 1 1 5 5 TRP CZ2 C 13 114.5 0.1 . 1 . . . . 4 TRP CZ2 . 25022 1 72 . 1 1 5 5 TRP CZ3 C 13 121.1 0.1 . 1 . . . . 4 TRP CZ3 . 25022 1 73 . 1 1 5 5 TRP CH2 C 13 124.6 0.1 . 1 . . . . 4 TRP CH2 . 25022 1 74 . 1 1 5 5 TRP N N 15 124.6 0.2 . 1 . . . . 4 TRP N . 25022 1 75 . 1 1 5 5 TRP NE1 N 15 124.6 0.2 . 1 . . . . 4 TRP NE1 . 25022 1 76 . 1 1 6 6 PRO HA H 1 4.07 0.01 . 1 . . . . 5 PRO HA . 25022 1 77 . 1 1 6 6 PRO HB2 H 1 2.20 0.01 . 2 . . . . 5 PRO HB2 . 25022 1 78 . 1 1 6 6 PRO HB3 H 1 1.85 0.01 . 2 . . . . 5 PRO HB3 . 25022 1 79 . 1 1 6 6 PRO HG2 H 1 1.91 0.01 . 1 . . . . 5 PRO HG2 . 25022 1 80 . 1 1 6 6 PRO HG3 H 1 1.91 0.01 . 1 . . . . 5 PRO HG3 . 25022 1 81 . 1 1 6 6 PRO HD2 H 1 3.46 0.01 . 1 . . . . 5 PRO HD2 . 25022 1 82 . 1 1 6 6 PRO HD3 H 1 3.46 0.01 . 1 . . . . 5 PRO HD3 . 25022 1 83 . 1 1 6 6 PRO CA C 13 63.4 0.1 . 1 . . . . 5 PRO CA . 25022 1 84 . 1 1 6 6 PRO CB C 13 31.8 0.1 . 1 . . . . 5 PRO CB . 25022 1 85 . 1 1 6 6 PRO CG C 13 27.2 0.1 . 1 . . . . 5 PRO CG . 25022 1 86 . 1 1 6 6 PRO CD C 13 50.5 0.1 . 1 . . . . 5 PRO CD . 25022 1 87 . 1 1 7 7 GLY H H 1 7.63 0.01 . 1 . . . . 6 GLY H . 25022 1 88 . 1 1 7 7 GLY HA2 H 1 3.72 0.01 . 2 . . . . 6 GLY HA2 . 25022 1 89 . 1 1 7 7 GLY HA3 H 1 3.59 0.01 . 2 . . . . 6 GLY HA3 . 25022 1 90 . 1 1 7 7 GLY CA C 13 44.7 0.1 . 1 . . . . 6 GLY CA . 25022 1 91 . 1 1 7 7 GLY N N 15 107.6 0.2 . 1 . . . . 6 GLY N . 25022 1 92 . 1 1 8 8 ILE H H 1 7.74 0.01 . 1 . . . . 7 ILE H . 25022 1 93 . 1 1 8 8 ILE HA H 1 3.90 0.01 . 1 . . . . 7 ILE HA . 25022 1 94 . 1 1 8 8 ILE HB H 1 1.47 0.01 . 1 . . . . 7 ILE HB . 25022 1 95 . 1 1 8 8 ILE HG12 H 1 1.13 0.01 . 2 . . . . 7 ILE HG12 . 25022 1 96 . 1 1 8 8 ILE HG13 H 1 0.94 0.01 . 2 . . . . 7 ILE HG13 . 25022 1 97 . 1 1 8 8 ILE HG21 H 1 0.60 0.01 . 1 . . . . 7 ILE HG21 . 25022 1 98 . 1 1 8 8 ILE HG22 H 1 0.60 0.01 . 1 . . . . 7 ILE HG22 . 25022 1 99 . 1 1 8 8 ILE HG23 H 1 0.60 0.01 . 1 . . . . 7 ILE HG23 . 25022 1 100 . 1 1 8 8 ILE HD11 H 1 0.66 0.01 . 1 . . . . 7 ILE HD11 . 25022 1 101 . 1 1 8 8 ILE HD12 H 1 0.66 0.01 . 1 . . . . 7 ILE HD12 . 25022 1 102 . 1 1 8 8 ILE HD13 H 1 0.66 0.01 . 1 . . . . 7 ILE HD13 . 25022 1 103 . 1 1 8 8 ILE CA C 13 61.6 0.1 . 1 . . . . 7 ILE CA . 25022 1 104 . 1 1 8 8 ILE CB C 13 38.3 0.1 . 1 . . . . 7 ILE CB . 25022 1 105 . 1 1 8 8 ILE CG1 C 13 27.2 0.1 . 1 . . . . 7 ILE CG1 . 25022 1 106 . 1 1 8 8 ILE CG2 C 13 16.8 0.1 . 1 . . . . 7 ILE CG2 . 25022 1 107 . 1 1 8 8 ILE CD1 C 13 13.0 0.1 . 1 . . . . 7 ILE CD1 . 25022 1 108 . 1 1 8 8 ILE N N 15 119.7 0.2 . 1 . . . . 7 ILE N . 25022 1 109 . 1 1 9 9 PHE H H 1 8.31 0.01 . 1 . . . . 8 PHE H . 25022 1 110 . 1 1 9 9 PHE HA H 1 4.60 0.01 . 1 . . . . 8 PHE HA . 25022 1 111 . 1 1 9 9 PHE HB2 H 1 3.19 0.01 . 2 . . . . 8 PHE HB2 . 25022 1 112 . 1 1 9 9 PHE HB3 H 1 2.94 0.01 . 2 . . . . 8 PHE HB3 . 25022 1 113 . 1 1 9 9 PHE HD1 H 1 7.24 0.01 . 3 . . . . 8 PHE HD1 . 25022 1 114 . 1 1 9 9 PHE HD2 H 1 7.24 0.01 . 3 . . . . 8 PHE HD2 . 25022 1 115 . 1 1 9 9 PHE HE1 H 1 7.32 0.01 . 3 . . . . 8 PHE HE1 . 25022 1 116 . 1 1 9 9 PHE HE2 H 1 7.32 0.01 . 3 . . . . 8 PHE HE2 . 25022 1 117 . 1 1 9 9 PHE HZ H 1 7.27 0.01 . 1 . . . . 8 PHE HZ . 25022 1 118 . 1 1 9 9 PHE CA C 13 57.3 0.1 . 1 . . . . 8 PHE CA . 25022 1 119 . 1 1 9 9 PHE CB C 13 39.3 0.1 . 1 . . . . 8 PHE CB . 25022 1 120 . 1 1 9 9 PHE CD1 C 13 131.7 0.1 . 3 . . . . 8 PHE CD1 . 25022 1 121 . 1 1 9 9 PHE CD2 C 13 131.7 0.1 . 3 . . . . 8 PHE CD2 . 25022 1 122 . 1 1 9 9 PHE CE1 C 13 131.4 0.1 . 3 . . . . 8 PHE CE1 . 25022 1 123 . 1 1 9 9 PHE CE2 C 13 131.4 0.1 . 3 . . . . 8 PHE CE2 . 25022 1 124 . 1 1 9 9 PHE CZ C 13 129.8 0.1 . 1 . . . . 8 PHE CZ . 25022 1 125 . 1 1 9 9 PHE N N 15 123.4 0.2 . 1 . . . . 8 PHE N . 25022 1 126 . 1 1 10 10 AMD H H 1 7.43 0.01 . 2 . . . . 9 AMD H . 25022 1 127 . 1 1 10 10 AMD HN2 H 1 7.20 0.01 . 2 . . . . 9 AMD HN2 . 25022 1 128 . 1 1 10 10 AMD N N 15 108.8 0.2 . 1 . . . . 9 AMD N . 25022 1 stop_ save_