data_17658 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17658 _Entry.Title ; Solution structure of the estrogen receptor-binding stapled peptide SP1 (Ac-HXILHXLLQDS-NH2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-20 _Entry.Accession_date 2011-05-20 _Entry.Last_release_date 2011-10-26 _Entry.Original_release_date 2011-10-26 _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 . _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 Chris Phillips . . . 17658 2 Richard Bazin . . . 17658 3 Andrew Bent . . . 17658 4 Nichola Davies . . . 17658 5 Rob Moore . . . 17658 6 Andrew Pannifer . . . 17658 7 Andrew Pickford . . . 17658 8 Stephen Prior . . . 17658 9 Christopher Read . . . 17658 10 Lee Roberts . . . 17658 11 Markus Schade . . . 17658 12 Andrew Scott . . . 17658 13 David Brown . . . 17658 14 Bin Xu . . . 17658 15 Stephen Irving . . . 17658 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17658 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Estrogen receptor ligand' . 17658 'Stapled peptide' . 17658 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17658 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 96 17658 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 . . 2011-10-26 2011-05-20 original author . 17658 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17657 'stapled peptide SP2' 17658 BMRB 17659 'stapled peptide SP6' 17658 PDB 2LDC 'BMRB Entry Tracking System' 17658 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17658 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21612236 _Citation.Full_citation . _Citation.Title 'Design and structure of stapled peptides binding to estrogen receptors.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 133 _Citation.Journal_issue 25 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9696 _Citation.Page_last 9699 _Citation.Year 2011 _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 Chris Phillips . . . 17658 1 2 Lee Roberts . R. . 17658 1 3 Markus Schade . . . 17658 1 4 Richard Bazin . . . 17658 1 5 Andrew Bent . . . 17658 1 6 Nichola Davies . L. . 17658 1 7 Rob Moore . . . 17658 1 8 Andrew Pannifer . D. . 17658 1 9 Andrew Pickford . R. . 17658 1 10 Stephen Prior . H. . 17658 1 11 Christopher Read . M. . 17658 1 12 Andrew Scott . . . 17658 1 13 David Brown . G. . 17658 1 14 Bin Xu . . . 17658 1 15 Stephen Irving . L. . 17658 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17658 _Assembly.ID 1 _Assembly.Name 'stapled peptide SP1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 stapled_peptide_SP1 1 $stapled_peptide_SP1 A . yes native no no . . . 17658 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_stapled_peptide_SP1 _Entity.Sf_category entity _Entity.Sf_framecode stapled_peptide_SP1 _Entity.Entry_ID 17658 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name stapled_peptide_SP1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XHXILHXLLQDSX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 937.104 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 ACE . 17658 1 2 1 HIS . 17658 1 3 2 MK8 . 17658 1 4 3 ILE . 17658 1 5 4 LEU . 17658 1 6 5 HIS . 17658 1 7 6 MK8 . 17658 1 8 7 LEU . 17658 1 9 8 LEU . 17658 1 10 9 GLN . 17658 1 11 10 ASP . 17658 1 12 11 SER . 17658 1 13 12 NH2 . 17658 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 17658 1 . HIS 2 2 17658 1 . MK8 3 3 17658 1 . ILE 4 4 17658 1 . LEU 5 5 17658 1 . HIS 6 6 17658 1 . MK8 7 7 17658 1 . LEU 8 8 17658 1 . LEU 9 9 17658 1 . GLN 10 10 17658 1 . ASP 11 11 17658 1 . SER 12 12 17658 1 . NH2 13 13 17658 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 17658 _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 $stapled_peptide_SP1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17658 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 17658 _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 $stapled_peptide_SP1 . 'chemical synthesis' 'not applicable' . . . not applicable . . . . . . . . . . . . . 'not applicable' . . 'not applicable' . . . . . . 17658 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 17658 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 27 13:56:35 2011 ; _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 17658 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 17658 ACE CC=O SMILES_CANONICAL CACTVS 3.341 17658 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17658 ACE IKHGUXGNUITLKF-UHFFFAOYAB InChIKey InChI 1.02b 17658 ACE InChI=1/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.02b 17658 ACE O=CC SMILES ACDLabs 10.04 17658 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 17658 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17658 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 . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 17658 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 17658 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 17658 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 17658 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 17658 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 17658 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 17658 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 . 17658 ACE 2 . SING C CH3 no N 2 . 17658 ACE 3 . SING C H no N 3 . 17658 ACE 4 . SING CH3 H1 no N 4 . 17658 ACE 5 . SING CH3 H2 no N 5 . 17658 ACE 6 . SING CH3 H3 no N 6 . 17658 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 17658 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 27 13:58:23 2011 ; _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 17658 NH2 N SMILES ACDLabs 10.04 17658 NH2 [NH2] SMILES CACTVS 3.341 17658 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 17658 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 17658 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17658 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 17658 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 17658 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17658 NH2 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 N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 17658 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 17658 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 17658 NH2 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 . SING N HN1 no N 1 . 17658 NH2 2 . SING N HN2 no N 2 . 17658 NH2 stop_ save_ save_chem_comp_MK8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MK8 _Chem_comp.Entry_ID 17658 _Chem_comp.ID MK8 _Chem_comp.Provenance . _Chem_comp.Name 2-methyl-L-norleucine _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code MK8 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2010-04-16 _Chem_comp.Modified_date 2010-06-18 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code MK8 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 LEU _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 'C7 H15 N O2' _Chem_comp.Formula_weight 145.199 _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 3MK8 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 27 13:59:50 2011 ; _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 CCCC[C@@](C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17658 MK8 CCCCC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 17658 MK8 CCCC[C](C)(N)C(O)=O SMILES CACTVS 3.370 17658 MK8 CCCC[C@](C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.370 17658 MK8 InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1 InChI InChI 1.02 17658 MK8 LKZQHZQXROBVOO-ZETCQYMHSA-N InChIKey InChI 1.02 17658 MK8 O=C(O)C(N)(CCCC)C SMILES ACDLabs 12.01 17658 MK8 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 2-methyl-L-norleucine 'SYSTEMATIC NAME' ACDLabs 12.01 17658 MK8 '(2S)-2-azanyl-2-methyl-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17658 MK8 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 . . N 0 . . . . no no . . . . 8.622 . -1.151 . -8.108 . 1.985 -0.419 -0.058 1 . 17658 MK8 N . N . . N . . N 0 . . . . no no . . . . 8.403 . -1.737 . -5.778 . 0.633 1.427 -0.877 2 . 17658 MK8 O . O . . O . . N 0 . . . . no no . . . . 7.967 . -1.505 . -9.087 . 2.007 -1.609 0.151 3 . 17658 MK8 CA . CA . . C . . S 0 . . . . no no . . . . 7.941 . -0.782 . -6.794 . 0.704 0.354 0.124 4 . 17658 MK8 CB . CB . . C . . N 0 . . . . no no . . . . 8.353 . 0.634 . -6.352 . -0.489 -0.587 -0.051 5 . 17658 MK8 CD . CD . . C . . N 0 . . . . no no . . . . 8.390 . 1.576 . -8.735 . -2.981 -0.721 -0.165 6 . 17658 MK8 CE . CE . . C . . N 0 . . . . no no . . . . 7.778 . 2.634 . -9.639 . -4.280 0.086 -0.105 7 . 17658 MK8 CG . CG . . C . . N 0 . . . . no no . . . . 7.841 . 1.713 . -7.315 . -1.788 0.220 0.010 8 . 17658 MK8 CB1 . CB1 . . C . . N 0 . . . . no no . . . . 6.423 . -0.861 . -6.956 . 0.672 0.964 1.527 9 . 17658 MK8 O2 . O2 . . O . . N 0 . . . . no yes . . . . 10.047 . -1.084 . -8.204 . 3.102 0.214 -0.447 10 . 17658 MK8 HN . HN . . H . . N 0 . . . . no no . . . . 7.974 . -1.524 . -4.900 . 1.375 2.097 -0.742 11 . 17658 MK8 HNA . HNA . . H . . N 0 . . . . no yes . . . . 8.152 . -2.665 . -6.054 . 0.653 1.049 -1.813 12 . 17658 MK8 HB . HB . . H . . N 0 . . . . no no . . . . 7.932 . 0.826 . -5.354 . -0.418 -1.088 -1.016 13 . 17658 MK8 HBA . HBA . . H . . N 0 . . . . no no . . . . 9.451 . 0.685 . -6.320 . -0.486 -1.330 0.746 14 . 17658 MK8 HD . HD . . H . . N 0 . . . . no no . . . . 9.482 . 1.704 . -8.715 . -2.978 -1.465 0.632 15 . 17658 MK8 HDA . HDA . . H . . N 0 . . . . no no . . . . 8.141 . 0.578 . -9.125 . -2.910 -1.223 -1.130 16 . 17658 MK8 HE . HE . . H . . N 0 . . . . no no . . . . 8.181 . 2.525 . -10.657 . -5.130 -0.585 -0.229 17 . 17658 MK8 HEA . HEA . . H . . N 0 . . . . no no . . . . 6.685 . 2.509 . -9.662 . -4.352 0.587 0.861 18 . 17658 MK8 HEB . HEB . . H . . N 0 . . . . no no . . . . 8.025 . 3.634 . -9.252 . -4.284 0.829 -0.901 19 . 17658 MK8 HG . HG . . H . . N 0 . . . . no no . . . . 8.147 . 2.694 . -6.923 . -1.859 0.721 0.975 20 . 17658 MK8 HGA . HGA . . H . . N 0 . . . . no no . . . . 6.745 . 1.636 . -7.363 . -1.791 0.963 -0.787 21 . 17658 MK8 HB1 . HB1 . . H . . N 0 . . . . no no . . . . 5.938 . -0.594 . -6.006 . 1.522 1.634 1.652 22 . 17658 MK8 HB1A . HB1A . . H . . N 0 . . . . no no . . . . 6.101 . -0.161 . -7.741 . -0.254 1.523 1.659 23 . 17658 MK8 HB1B . HB1B . . H . . N 0 . . . . no no . . . . 6.137 . -1.885 . -7.238 . 0.724 0.168 2.270 24 . 17658 MK8 H15 . H15 . . H . . N 0 . . . . no yes . . . . 10.318 . -1.341 . -9.077 . 3.899 -0.324 -0.550 25 . 17658 MK8 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 . SING C CA no N 1 . 17658 MK8 2 . SING C O2 no N 2 . 17658 MK8 3 . SING N HN no N 3 . 17658 MK8 4 . SING N HNA no N 4 . 17658 MK8 5 . DOUB O C no N 5 . 17658 MK8 6 . SING CA N no N 6 . 17658 MK8 7 . SING CA CB no N 7 . 17658 MK8 8 . SING CB HB no N 8 . 17658 MK8 9 . SING CB HBA no N 9 . 17658 MK8 10 . SING CD CG no N 10 . 17658 MK8 11 . SING CD HD no N 11 . 17658 MK8 12 . SING CD HDA no N 12 . 17658 MK8 13 . SING CE CD no N 13 . 17658 MK8 14 . SING CE HE no N 14 . 17658 MK8 15 . SING CE HEA no N 15 . 17658 MK8 16 . SING CE HEB no N 16 . 17658 MK8 17 . SING CG CB no N 17 . 17658 MK8 18 . SING CG HG no N 18 . 17658 MK8 19 . SING CG HGA no N 19 . 17658 MK8 20 . SING CB1 CA no N 20 . 17658 MK8 21 . SING CB1 HB1 no N 21 . 17658 MK8 22 . SING CB1 HB1A no N 22 . 17658 MK8 23 . SING CB1 HB1B no N 23 . 17658 MK8 24 . SING O2 H15 no N 24 . 17658 MK8 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_water _Sample.Sf_category sample _Sample.Sf_framecode water _Sample.Entry_ID 17658 _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 'stapled peptide SP1' 'natural abundance' . . 1 $stapled_peptide_SP1 . . 5 . . mM 1 . . . 17658 1 2 H2O 'natural abundance' . . . . . . 90 . . % 1 . . . 17658 1 3 D2O 'natural abundance' . . . . . . 10 . . % 1 . . . 17658 1 4 'phosphate buffer' 'natural abundance' . . . . . . 50 . . mM 1 . . . 17658 1 stop_ save_ save_D2O _Sample.Sf_category sample _Sample.Sf_framecode D2O _Sample.Entry_ID 17658 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'stapled peptide SP1' 'natural abundance' . . 1 $stapled_peptide_SP1 . . 5 . . mM 1 . . . 17658 2 2 D2O 'natural abundance' . . . . . . 100 . . % 1 . . . 17658 2 3 'phosphate buffer' 'natural abundance' . . . . . . 50 . . mM 1 . . . 17658 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 17658 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50mM phosphate buffer pH5.5' 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' 50 . mM 17658 1 pH 5.5 . pH 17658 1 pressure 1 . atm 17658 1 temperature 298 . K 17658 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 17658 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17658 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17658 1 stop_ save_ save_NMRSwarm _Software.Sf_category software _Software.Sf_framecode NMRSwarm _Software.Entry_ID 17658 _Software.ID 2 _Software.Name NMRSwarm _Software.Version 0.1 _Software.Details 'Biomolecular structure determination from NOE data using swarm intelligence' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Andy Pickford' . andy.pickford@port.ac.uk 17658 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17658 2 'structure solution' 17658 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17658 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17658 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17658 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 17658 _Software.ID 4 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 17658 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17658 4 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 17658 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17658 _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 Varian INOVA . 600 . . . 17658 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 17658 _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 COSY' no . . . . . . . . . . 1 $water isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17658 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $water isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17658 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $water isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17658 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17658 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17658 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17658 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 17658 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'TMS at 0.000ppm' 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 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . . . . . 17658 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 17658 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' . . . 17658 1 3 '2D 1H-1H NOESY' . . . 17658 1 5 '2D 1H-1H TOCSY' . . . 17658 1 6 '2D 1H-1H NOESY' . . . 17658 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 H1 H 1 2.02050 0.02 . 1 . . . . 0 Ace H* . 17658 1 2 . 1 1 1 1 ACE H2 H 1 2.02050 0.02 . 1 . . . . 0 Ace H* . 17658 1 3 . 1 1 1 1 ACE H3 H 1 2.02050 0.02 . 1 . . . . 0 Ace H* . 17658 1 4 . 1 1 2 2 HIS H H 1 8.57097 0.02 . 1 . . . A 1 HIS H . 17658 1 5 . 1 1 2 2 HIS HA H 1 4.49069 0.02 . 1 . . . A 1 HIS HA . 17658 1 6 . 1 1 2 2 HIS HB2 H 1 3.25206 0.02 . 2 . . . A 1 HIS HB2 . 17658 1 7 . 1 1 2 2 HIS HB3 H 1 3.27214 0.02 . 2 . . . A 1 HIS HB3 . 17658 1 8 . 1 1 2 2 HIS HD2 H 1 7.35658 0.02 . 1 . . . A 1 HIS HD2 . 17658 1 9 . 1 1 2 2 HIS HE1 H 1 8.67660 0.02 . 1 . . . A 1 HIS HE1 . 17658 1 10 . 1 1 3 3 MK8 HB H 1 1.81921 0.02 . 2 . . . . 2 Mk8 HB . 17658 1 11 . 1 1 3 3 MK8 HB1 H 1 1.42206 0.02 . 1 . . . . 2 Mk8 HB1* . 17658 1 12 . 1 1 3 3 MK8 HB1A H 1 1.42206 0.02 . 1 . . . . 2 Mk8 HB1* . 17658 1 13 . 1 1 3 3 MK8 HB1B H 1 1.42206 0.02 . 1 . . . . 2 Mk8 HB1* . 17658 1 14 . 1 1 3 3 MK8 HBA H 1 2.08352 0.02 . 2 . . . . 2 Mk8 HBA . 17658 1 15 . 1 1 3 3 MK8 HD H 1 1.65913 0.02 . 2 . . . . 2 Mk8 HD . 17658 1 16 . 1 1 3 3 MK8 HDA H 1 1.94809 0.02 . 2 . . . . 2 Mk8 HDA . 17658 1 17 . 1 1 3 3 MK8 HE H 1 5.36599 0.02 . 1 . . . . 2 Mk8 HE . 17658 1 18 . 1 1 3 3 MK8 HG H 1 1.19071 0.02 . 2 . . . . 2 Mk8 HG . 17658 1 19 . 1 1 3 3 MK8 HGA H 1 1.65662 0.02 . 2 . . . . 2 Mk8 HGA . 17658 1 20 . 1 1 3 3 MK8 HN H 1 8.52990 0.02 . 1 . . . A 2 MK8 HN . 17658 1 21 . 1 1 4 4 ILE H H 1 8.20311 0.02 . 1 . . . . 3 Ile H . 17658 1 22 . 1 1 4 4 ILE HA H 1 3.80371 0.02 . 1 . . . A 3 ILE HA . 17658 1 23 . 1 1 4 4 ILE HB H 1 1.98688 0.02 . 1 . . . A 3 ILE HB . 17658 1 24 . 1 1 4 4 ILE HG12 H 1 1.21941 0.02 . 2 . . . A 3 ILE HG12 . 17658 1 25 . 1 1 4 4 ILE HG13 H 1 1.59955 0.02 . 2 . . . A 3 ILE HG13 . 17658 1 26 . 1 1 4 4 ILE HG21 H 1 0.88584 0.02 . 1 . . . A 3 ILE HG21 . 17658 1 27 . 1 1 4 4 ILE HG22 H 1 0.88584 0.02 . 1 . . . A 3 ILE HG22 . 17658 1 28 . 1 1 4 4 ILE HG23 H 1 0.88584 0.02 . 1 . . . A 3 ILE HG23 . 17658 1 29 . 1 1 4 4 ILE HD11 H 1 0.88583 0.02 . 1 . . . A 3 ILE HD11 . 17658 1 30 . 1 1 4 4 ILE HD12 H 1 0.88583 0.02 . 1 . . . A 3 ILE HD12 . 17658 1 31 . 1 1 4 4 ILE HD13 H 1 0.88583 0.02 . 1 . . . A 3 ILE HD13 . 17658 1 32 . 1 1 5 5 LEU H H 1 7.50676 0.02 . 1 . . . A 4 LEU H . 17658 1 33 . 1 1 5 5 LEU HA H 1 3.99290 0.02 . 1 . . . A 4 LEU HA . 17658 1 34 . 1 1 5 5 LEU HB2 H 1 1.64668 0.02 . 2 . . . A 4 LEU HB2 . 17658 1 35 . 1 1 5 5 LEU HB3 H 1 1.77845 0.02 . 2 . . . A 4 LEU HB3 . 17658 1 36 . 1 1 5 5 LEU HG H 1 1.64668 0.02 . 1 . . . A 4 LEU HG . 17658 1 37 . 1 1 5 5 LEU HD11 H 1 0.81622 0.02 . 2 . . . A 4 LEU HD11 . 17658 1 38 . 1 1 5 5 LEU HD12 H 1 0.81622 0.02 . 2 . . . A 4 LEU HD12 . 17658 1 39 . 1 1 5 5 LEU HD13 H 1 0.81622 0.02 . 2 . . . A 4 LEU HD13 . 17658 1 40 . 1 1 5 5 LEU HD21 H 1 0.89223 0.02 . 2 . . . A 4 LEU HD21 . 17658 1 41 . 1 1 5 5 LEU HD22 H 1 0.89223 0.02 . 2 . . . A 4 LEU HD22 . 17658 1 42 . 1 1 5 5 LEU HD23 H 1 0.89223 0.02 . 2 . . . A 4 LEU HD23 . 17658 1 43 . 1 1 6 6 HIS H H 1 7.53351 0.02 . 1 . . . A 5 HIS H . 17658 1 44 . 1 1 6 6 HIS HA H 1 4.29877 0.02 . 1 . . . A 5 HIS HA . 17658 1 45 . 1 1 6 6 HIS HB2 H 1 3.28202 0.02 . 2 . . . A 5 HIS HB2 . 17658 1 46 . 1 1 6 6 HIS HB3 H 1 3.42394 0.02 . 2 . . . A 5 HIS HB3 . 17658 1 47 . 1 1 6 6 HIS HD2 H 1 7.30250 0.02 . 1 . . . A 5 HIS HD2 . 17658 1 48 . 1 1 6 6 HIS HE1 H 1 8.66997 0.02 . 1 . . . A 5 HIS HE1 . 17658 1 49 . 1 1 7 7 MK8 HB H 1 2.08383 0.02 . 2 . . . . 6 Mk8 HB . 17658 1 50 . 1 1 7 7 MK8 HB1 H 1 1.34892 0.02 . 1 . . . . 6 Mk8 HB1* . 17658 1 51 . 1 1 7 7 MK8 HB1A H 1 1.34892 0.02 . 1 . . . . 6 Mk8 HB1* . 17658 1 52 . 1 1 7 7 MK8 HB1B H 1 1.34892 0.02 . 1 . . . . 6 Mk8 HB1* . 17658 1 53 . 1 1 7 7 MK8 HD H 1 1.62482 0.02 . 2 . . . . 6 Mk8 HD . 17658 1 54 . 1 1 7 7 MK8 HDA H 1 2.08159 0.02 . 2 . . . . 6 Mk8 HDA . 17658 1 55 . 1 1 7 7 MK8 HE H 1 5.46645 0.02 . 1 . . . . 6 Mk8 HE . 17658 1 56 . 1 1 7 7 MK8 HN H 1 8.24615 0.02 . 1 . . . A 6 MK8 HN . 17658 1 57 . 1 1 8 8 LEU H H 1 8.04263 0.02 . 1 . . . . 7 Leu H . 17658 1 58 . 1 1 8 8 LEU HA H 1 4.00181 0.02 . 1 . . . A 7 LEU HA . 17658 1 59 . 1 1 8 8 LEU HB2 H 1 1.47993 0.02 . 2 . . . A 7 LEU HB2 . 17658 1 60 . 1 1 8 8 LEU HB3 H 1 1.83465 0.02 . 2 . . . A 7 LEU HB3 . 17658 1 61 . 1 1 8 8 LEU HG H 1 1.83145 0.02 . 1 . . . A 7 LEU HG . 17658 1 62 . 1 1 8 8 LEU HD11 H 1 0.80057 0.02 . 2 . . . A 7 LEU HD11 . 17658 1 63 . 1 1 8 8 LEU HD12 H 1 0.80057 0.02 . 2 . . . A 7 LEU HD12 . 17658 1 64 . 1 1 8 8 LEU HD13 H 1 0.80057 0.02 . 2 . . . A 7 LEU HD13 . 17658 1 65 . 1 1 8 8 LEU HD21 H 1 0.80727 0.02 . 2 . . . A 7 LEU HD21 . 17658 1 66 . 1 1 8 8 LEU HD22 H 1 0.80727 0.02 . 2 . . . A 7 LEU HD22 . 17658 1 67 . 1 1 8 8 LEU HD23 H 1 0.80727 0.02 . 2 . . . A 7 LEU HD23 . 17658 1 68 . 1 1 9 9 LEU H H 1 7.81141 0.02 . 1 . . . A 8 LEU H . 17658 1 69 . 1 1 9 9 LEU HA H 1 4.12073 0.02 . 1 . . . A 8 LEU HA . 17658 1 70 . 1 1 9 9 LEU HB2 H 1 1.58907 0.02 . 2 . . . A 8 LEU HB2 . 17658 1 71 . 1 1 9 9 LEU HB3 H 1 1.83556 0.02 . 2 . . . A 8 LEU HB3 . 17658 1 72 . 1 1 9 9 LEU HG H 1 1.77006 0.02 . 1 . . . A 8 LEU HG . 17658 1 73 . 1 1 9 9 LEU HD11 H 1 0.81756 0.02 . 2 . . . A 8 LEU HD11 . 17658 1 74 . 1 1 9 9 LEU HD12 H 1 0.81756 0.02 . 2 . . . A 8 LEU HD12 . 17658 1 75 . 1 1 9 9 LEU HD13 H 1 0.81756 0.02 . 2 . . . A 8 LEU HD13 . 17658 1 76 . 1 1 9 9 LEU HD21 H 1 0.83466 0.02 . 2 . . . A 8 LEU HD21 . 17658 1 77 . 1 1 9 9 LEU HD22 H 1 0.83466 0.02 . 2 . . . A 8 LEU HD22 . 17658 1 78 . 1 1 9 9 LEU HD23 H 1 0.83466 0.02 . 2 . . . A 8 LEU HD23 . 17658 1 79 . 1 1 10 10 GLN H H 1 7.88904 0.02 . 1 . . . A 9 GLN H . 17658 1 80 . 1 1 10 10 GLN HA H 1 4.19523 0.02 . 1 . . . A 9 GLN HA . 17658 1 81 . 1 1 10 10 GLN HB2 H 1 1.97840 0.02 . 2 . . . A 9 GLN HB2 . 17658 1 82 . 1 1 10 10 GLN HB3 H 1 2.12884 0.02 . 2 . . . A 9 GLN HB3 . 17658 1 83 . 1 1 10 10 GLN HG2 H 1 2.30736 0.02 . 2 . . . A 9 GLN HG2 . 17658 1 84 . 1 1 10 10 GLN HG3 H 1 2.30736 0.02 . 2 . . . A 9 GLN HG3 . 17658 1 85 . 1 1 10 10 GLN HE21 H 1 6.85870 0.02 . 2 . . . A 9 GLN HE21 . 17658 1 86 . 1 1 10 10 GLN HE22 H 1 7.46841 0.02 . 2 . . . A 9 GLN HE22 . 17658 1 87 . 1 1 11 11 ASP H H 1 8.25773 0.02 . 1 . . . A 10 ASP H . 17658 1 88 . 1 1 11 11 ASP HA H 1 4.70684 0.02 . 1 . . . A 10 ASP HA . 17658 1 89 . 1 1 11 11 ASP HB2 H 1 2.85290 0.02 . 2 . . . A 10 ASP HB2 . 17658 1 90 . 1 1 11 11 ASP HB3 H 1 2.91364 0.02 . 2 . . . A 10 ASP HB3 . 17658 1 91 . 1 1 12 12 SER H H 1 8.01880 0.02 . 1 . . . A 11 SER H . 17658 1 92 . 1 1 12 12 SER HA H 1 4.37946 0.02 . 1 . . . A 11 SER HA . 17658 1 93 . 1 1 12 12 SER HB2 H 1 3.89353 0.02 . 2 . . . A 11 SER HB2 . 17658 1 94 . 1 1 12 12 SER HB3 H 1 3.95398 0.02 . 2 . . . A 11 SER HB3 . 17658 1 95 . 1 1 13 13 NH2 HN1 H 1 7.23675 0.02 . 2 . . . A 12 NH2 HN1 . 17658 1 96 . 1 1 13 13 NH2 HN2 H 1 7.41265 0.02 . 2 . . . A 12 NH2 HN2 . 17658 1 stop_ save_