data_30692 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30692 _Entry.Title ; DanD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-27 _Entry.Accession_date 2019-11-27 _Entry.Last_release_date 2020-11-24 _Entry.Original_release_date 2020-11-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Hoang H. N. . . 30692 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cyclic peptide' . 30692 'UNKNOWN FUNCTION' . 30692 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30692 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 10 30692 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 . . 2020-11-27 . original BMRB . 30692 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6V4I 'BMRB Entry Tracking System' 30692 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30692 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; DanD ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Hoang H. N. . . 30692 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30692 _Assembly.ID 1 _Assembly.Name 'DanD peptide' _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 unit_1 1 $entity_1 A A yes . . . . . . 30692 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30692 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GXXPIPX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 853.083 _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 . GLY . 30692 1 2 . TBG . 30692 1 3 . MEA . 30692 1 4 . PRO . 30692 1 5 . ILE . 30692 1 6 . PRO . 30692 1 7 . ITZ . 30692 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 . GLY 1 1 30692 1 . TBG 2 2 30692 1 . MEA 3 3 30692 1 . PRO 4 4 30692 1 . ILE 5 5 30692 1 . PRO 6 6 30692 1 . ITZ 7 7 30692 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 30692 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30692 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 30692 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30692 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ITZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ITZ _Chem_comp.Entry_ID 30692 _Chem_comp.ID ITZ _Chem_comp.Provenance PDB _Chem_comp.Name '2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code ITZ _Chem_comp.PDB_code ITZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-12-04 _Chem_comp.Modified_date 2019-12-04 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ITZ _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 14 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H14N2O2S/c1-3-5(2)7(10)8-11-6(4-14-8)9(12)13/h4-5,7H,3,10H2,1-2H3,(H,12,13)/t5-,7-/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 . _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 'C9 H14 N2 O2 S' _Chem_comp.Formula_weight 214.285 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6V4I _Chem_comp.Processing_site RCSB _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 CCC(C)C(c1nc(cs1)C(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.7 30692 ITZ CC[C@H](C)[C@@H](c1nc(cs1)C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30692 ITZ CC[C@H](C)[C@H](N)c1scc(n1)C(O)=O SMILES_CANONICAL CACTVS 3.385 30692 ITZ CC[CH](C)[CH](N)c1scc(n1)C(O)=O SMILES CACTVS 3.385 30692 ITZ FONDEYGOPBRTIE-FSPLSTOPSA-N InChIKey InChI 1.03 30692 ITZ InChI=1S/C9H14N2O2S/c1-3-5(2)7(10)8-11-6(4-14-8)9(12)13/h4-5,7H,3,10H2,1-2H3,(H,12,13)/t5-,7-/m0/s1 InChI InChI 1.03 30692 ITZ NC(c1nc(C(=O)O)cs1)C(CC)C SMILES ACDLabs 12.01 30692 ITZ 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-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30692 ITZ '2-[(1~{S},2~{S})-1-azanyl-2-methyl-butyl]-1,3-thiazole-4-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30692 ITZ 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 N1 . N . . N 0 . . . 1 no no . . . . -27.310 . -27.948 . 29.513 . 2.045 1.337 -1.513 1 . 30692 ITZ CA CA CA C1 . C . . S 0 . . . 1 no no . . . . -28.100 . -27.141 . 28.588 . 1.502 0.116 -0.902 2 . 30692 ITZ CB CB CB C2 . C . . S 0 . . . 1 no no . . . . -27.666 . -27.363 . 27.125 . 2.417 -0.332 0.240 3 . 30692 ITZ CG1 CG1 CG1 C3 . C . . N 0 . . . 1 no no . . . . -28.411 . -26.402 . 26.198 . 3.817 -0.616 -0.310 4 . 30692 ITZ CG2 CG2 CG2 C4 . C . . N 0 . . . 1 no no . . . . -27.912 . -28.806 . 26.709 . 1.852 -1.604 0.877 5 . 30692 ITZ CD1 CD1 CD1 C5 . C . . N 0 . . . 1 no no . . . . -27.922 . -24.973 . 26.288 . 4.762 -0.943 0.848 6 . 30692 ITZ CB1 CB1 CB1 C6 . C . . N 0 . . . 1 yes no . . . . -29.565 . -27.441 . 28.810 . 0.124 0.395 -0.361 7 . 30692 ITZ NG1 NG1 NG1 N2 . N . . N 0 . . . 1 yes no . . . . -30.027 . -28.606 . 29.173 . -0.895 -0.373 -0.519 8 . 30692 ITZ SG1 SG1 SG1 S1 . S . . N 0 . . . 1 yes no . . . . -30.784 . -26.223 . 28.597 . -0.301 1.773 0.555 9 . 30692 ITZ CD3 CD3 CD3 C7 . C . . N 0 . . . 1 yes no . . . . -31.405 . -28.561 . 29.295 . -2.033 0.048 0.038 10 . 30692 ITZ CD2 CD2 CD2 C8 . C . . N 0 . . . 1 yes no . . . . -31.977 . -27.366 . 29.025 . -1.916 1.230 0.686 11 . 30692 ITZ CJ CJ CJ C9 . C . . N 0 . . . 1 no no . . . . -32.173 . -29.766 . 29.700 . -3.296 -0.703 -0.043 12 . 30692 ITZ O O O O1 . O . . N 0 . . . 1 no no . . . . -33.396 . -29.736 . 29.813 . -4.299 -0.265 0.486 13 . 30692 ITZ H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -27.618 . -27.779 . 30.449 . 1.494 1.617 -2.311 14 . 30692 ITZ H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . -27.426 . -28.917 . 29.293 . 2.108 2.083 -0.837 15 . 30692 ITZ HA HA HA H4 . H . . N 0 . . . 1 no no . . . . -27.935 . -26.079 . 28.823 . 1.445 -0.672 -1.653 16 . 30692 ITZ HB HB HB H5 . H . . N 0 . . . 1 no no . . . . -26.588 . -27.155 . 27.049 . 2.474 0.456 0.991 17 . 30692 ITZ HG12 HG12 HG12 H6 . H . . N 0 . . . 0 no no . . . . -29.479 . -26.422 . 26.462 . 3.773 -1.463 -0.994 18 . 30692 ITZ HG11 HG11 HG11 H7 . H . . N 0 . . . 0 no no . . . . -28.283 . -26.749 . 25.162 . 4.183 0.262 -0.841 19 . 30692 ITZ HG23 HG23 HG23 H8 . H . . N 0 . . . 0 no no . . . . -27.369 . -29.481 . 27.387 . 2.504 -1.923 1.690 20 . 30692 ITZ HG21 HG21 HG21 H9 . H . . N 0 . . . 0 no no . . . . -28.989 . -29.024 . 26.760 . 0.855 -1.401 1.268 21 . 30692 ITZ HG22 HG22 HG22 H10 . H . . N 0 . . . 0 no no . . . . -27.556 . -28.956 . 25.679 . 1.795 -2.392 0.126 22 . 30692 ITZ HD11 HD11 HD11 H11 . H . . N 0 . . . 0 no no . . . . -28.501 . -24.343 . 25.597 . 4.805 -0.096 1.533 23 . 30692 ITZ HD12 HD12 HD12 H12 . H . . N 0 . . . 0 no no . . . . -28.052 . -24.605 . 27.316 . 4.396 -1.822 1.379 24 . 30692 ITZ HD13 HD13 HD13 H13 . H . . N 0 . . . 0 no no . . . . -26.857 . -24.932 . 26.016 . 5.759 -1.145 0.456 25 . 30692 ITZ HQ HQ HQ H14 . H . . N 0 . . . 1 no no . . . . -33.037 . -27.164 . 29.073 . -2.712 1.745 1.204 26 . 30692 ITZ OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -31.440 . -30.864 . 29.927 . -3.340 -1.877 -0.704 27 . 30692 ITZ HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -32.011 . -31.580 . 30.179 . -4.192 -2.334 -0.730 28 . 30692 ITZ 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 CG1 CD1 no N 1 . 30692 ITZ 2 . SING CG1 CB no N 2 . 30692 ITZ 3 . SING CG2 CB no N 3 . 30692 ITZ 4 . SING CB CA no N 4 . 30692 ITZ 5 . SING CA CB1 no N 5 . 30692 ITZ 6 . SING CA N no N 6 . 30692 ITZ 7 . SING SG1 CB1 yes N 7 . 30692 ITZ 8 . SING SG1 CD2 yes N 8 . 30692 ITZ 9 . DOUB CB1 NG1 yes N 9 . 30692 ITZ 10 . DOUB CD2 CD3 yes N 10 . 30692 ITZ 11 . SING NG1 CD3 yes N 11 . 30692 ITZ 12 . SING CD3 CJ no N 12 . 30692 ITZ 13 . DOUB CJ O no N 13 . 30692 ITZ 14 . SING N H1 no N 14 . 30692 ITZ 15 . SING N H2 no N 15 . 30692 ITZ 16 . SING CA HA no N 16 . 30692 ITZ 17 . SING CB HB no N 17 . 30692 ITZ 18 . SING CG1 HG12 no N 18 . 30692 ITZ 19 . SING CG1 HG11 no N 19 . 30692 ITZ 20 . SING CG2 HG23 no N 20 . 30692 ITZ 21 . SING CG2 HG21 no N 21 . 30692 ITZ 22 . SING CG2 HG22 no N 22 . 30692 ITZ 23 . SING CD1 HD11 no N 23 . 30692 ITZ 24 . SING CD1 HD12 no N 24 . 30692 ITZ 25 . SING CD1 HD13 no N 25 . 30692 ITZ 26 . SING CD2 HQ no N 26 . 30692 ITZ 27 . SING CJ OXT no N 27 . 30692 ITZ 28 . SING OXT HXT no N 28 . 30692 ITZ stop_ save_ save_chem_comp_MEA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MEA _Chem_comp.Entry_ID 30692 _Chem_comp.ID MEA _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLPHENYLALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MEA _Chem_comp.PDB_code MEA _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 F _Chem_comp.Three_letter_code MEA _Chem_comp.Number_atoms_all 26 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/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 PHE _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 'C10 H13 N O2' _Chem_comp.Formula_weight 179.216 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1H0I _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 CNC(Cc1ccccc1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 30692 MEA CN[C@@H](Cc1ccccc1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30692 MEA CN[C@@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30692 MEA CN[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 30692 MEA InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1 InChI InChI 1.03 30692 MEA O=C(O)C(NC)Cc1ccccc1 SMILES ACDLabs 12.01 30692 MEA SCIFESDRCALIIM-VIFPVBQESA-N InChIKey InChI 1.03 30692 MEA 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 '(2S)-2-(methylamino)-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30692 MEA N-methyl-L-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 30692 MEA 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 19.292 . 35.326 . 96.829 . 1.430 -2.219 -1.092 1 . 30692 MEA N N N N . N . . N 0 . . . 1 no no . . . . 18.557 . 36.579 . 97.125 . 1.052 -1.411 0.075 2 . 30692 MEA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 17.793 . 37.339 . 96.093 . 1.194 0.023 -0.209 3 . 30692 MEA C C C C . C . . N 0 . . . 1 no no . . . . 16.730 . 36.447 . 95.415 . 2.619 0.446 0.041 4 . 30692 MEA O O O O . O . . N 0 . . . 1 no no . . . . 16.797 . 36.198 . 94.210 . 3.432 -0.364 0.417 5 . 30692 MEA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.749 . 37.884 . 95.014 . 0.259 0.819 0.703 6 . 30692 MEA CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 19.695 . 38.967 . 95.548 . -1.172 0.487 0.368 7 . 30692 MEA CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 20.942 . 38.614 . 96.098 . -1.809 -0.557 1.013 8 . 30692 MEA CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 21.840 . 39.623 . 96.506 . -3.121 -0.863 0.705 9 . 30692 MEA CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 21.487 . 40.981 . 96.366 . -3.798 -0.123 -0.247 10 . 30692 MEA CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 20.241 . 41.333 . 95.825 . -3.162 0.921 -0.891 11 . 30692 MEA CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 19.345 . 40.328 . 95.417 . -1.851 1.229 -0.581 12 . 30692 MEA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 15.747 . 35.989 . 96.206 . 2.984 1.723 -0.154 13 . 30692 MEA HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 19.773 . 34.957 . 97.747 . 2.469 -2.016 -1.353 14 . 30692 MEA HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 18.588 . 34.568 . 96.453 . 1.316 -3.276 -0.854 15 . 30692 MEA HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 20.060 . 35.523 . 96.067 . 0.787 -1.964 -1.934 16 . 30692 MEA H H H H . H . . N 0 . . . 1 no yes . . . . 17.881 . 36.328 . 97.818 . 0.114 -1.628 0.377 17 . 30692 MEA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 17.288 . 38.173 . 96.602 . 0.936 0.215 -1.251 18 . 30692 MEA HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 19.357 . 37.049 . 94.636 . 0.458 0.561 1.743 19 . 30692 MEA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 18.145 . 38.320 . 94.204 . 0.428 1.886 0.555 20 . 30692 MEA HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 21.211 . 37.574 . 96.207 . -1.280 -1.135 1.757 21 . 30692 MEA HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 22.798 . 39.355 . 96.926 . -3.618 -1.679 1.209 22 . 30692 MEA HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 22.177 . 41.752 . 96.676 . -4.823 -0.362 -0.488 23 . 30692 MEA HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 19.970 . 42.373 . 95.722 . -3.691 1.498 -1.636 24 . 30692 MEA HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 18.386 . 40.599 . 95.002 . -1.355 2.048 -1.082 25 . 30692 MEA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 15.144 . 35.465 . 95.692 . 3.909 1.946 0.019 26 . 30692 MEA 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 C1 N no N 1 . 30692 MEA 2 . SING C1 HC1 no N 2 . 30692 MEA 3 . SING C1 HC2 no N 3 . 30692 MEA 4 . SING C1 HC3 no N 4 . 30692 MEA 5 . SING N CA no N 5 . 30692 MEA 6 . SING N H no N 6 . 30692 MEA 7 . SING CA C no N 7 . 30692 MEA 8 . SING CA CB no N 8 . 30692 MEA 9 . SING CA HA no N 9 . 30692 MEA 10 . DOUB C O no N 10 . 30692 MEA 11 . SING C OXT no N 11 . 30692 MEA 12 . SING CB CG no N 12 . 30692 MEA 13 . SING CB HB1 no N 13 . 30692 MEA 14 . SING CB HB2 no N 14 . 30692 MEA 15 . DOUB CG CD1 yes N 15 . 30692 MEA 16 . SING CG CD2 yes N 16 . 30692 MEA 17 . SING CD1 CE1 yes N 17 . 30692 MEA 18 . SING CD1 HD1 no N 18 . 30692 MEA 19 . DOUB CE1 CZ yes N 19 . 30692 MEA 20 . SING CE1 HE1 no N 20 . 30692 MEA 21 . SING CZ CE2 yes N 21 . 30692 MEA 22 . SING CZ HZ no N 22 . 30692 MEA 23 . DOUB CE2 CD2 yes N 23 . 30692 MEA 24 . SING CE2 HE2 no N 24 . 30692 MEA 25 . SING CD2 HD2 no N 25 . 30692 MEA 26 . SING OXT HXT no N 26 . 30692 MEA stop_ save_ save_chem_comp_TBG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TBG _Chem_comp.Entry_ID 30692 _Chem_comp.ID TBG _Chem_comp.Provenance PDB _Chem_comp.Name 3-methyl-L-valine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TBG _Chem_comp.PDB_code TBG _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 HV5 _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code TBG _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/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 VAL _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2WPO _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 30692 TBG CC(C)(C)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30692 TBG CC(C)(C)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 30692 TBG CC(C)(C)[CH](N)C(O)=O SMILES CACTVS 3.370 30692 TBG InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1 InChI InChI 1.03 30692 TBG NPDBDJFLKKQMCM-SCSAIBSYSA-N InChIKey InChI 1.03 30692 TBG O=C(O)C(N)C(C)(C)C SMILES ACDLabs 12.01 30692 TBG 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 '(2S)-2-azanyl-3,3-dimethyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30692 TBG 3-methyl-L-valine 'SYSTEMATIC NAME' ACDLabs 12.01 30692 TBG 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 . N . . N 0 . . . 1 no no . . . . 104.520 . 11.795 . 69.954 . -0.112 1.874 0.553 1 . 30692 TBG CA CA CA CA . C . . S 0 . . . 1 no no . . . . 104.342 . 13.242 . 69.852 . 0.045 0.419 0.684 2 . 30692 TBG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 105.698 . 13.968 . 69.662 . -1.078 -0.285 -0.080 3 . 30692 TBG CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 106.431 . 13.390 . 68.467 . -1.012 0.104 -1.559 4 . 30692 TBG CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 105.474 . 15.467 . 69.481 . -0.915 -1.801 0.055 5 . 30692 TBG CG3 CG3 CG3 CG3 . C . . N 0 . . . 1 no no . . . . 106.547 . 13.772 . 70.878 . -2.431 0.135 0.498 6 . 30692 TBG C C C C . C . . N 0 . . . 1 no no . . . . 103.350 . 13.572 . 68.728 . 1.377 0.005 0.114 7 . 30692 TBG O O O O . O . . N 0 . . . 1 no no . . . . 103.469 . 13.076 . 67.600 . 1.955 0.730 -0.659 8 . 30692 TBG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 102.357 . 14.390 . 69.064 . 1.921 -1.171 0.466 9 . 30692 TBG H H H HN1 . H . . N 0 . . . 1 no no . . . . 103.629 . 11.357 . 70.076 . -0.072 2.157 -0.414 10 . 30692 TBG H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 104.949 . 11.452 . 69.118 . -0.969 2.185 0.986 11 . 30692 TBG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 103.920 . 13.612 . 70.798 . -0.003 0.141 1.737 12 . 30692 TBG HG11 HG11 HG11 H11 . H . . N 0 . . . 0 no no . . . . 107.392 . 13.910 . 68.339 . -0.048 -0.196 -1.970 13 . 30692 TBG HG12 HG12 HG12 H12 . H . . N 0 . . . 0 no no . . . . 106.614 . 12.318 . 68.633 . -1.812 -0.398 -2.103 14 . 30692 TBG HG13 HG13 HG13 H13 . H . . N 0 . . . 0 no no . . . . 105.819 . 13.522 . 67.563 . -1.128 1.184 -1.655 15 . 30692 TBG HG21 HG21 HG21 H21 . H . . N 0 . . . 0 no no . . . . 106.443 . 15.970 . 69.347 . -0.962 -2.078 1.108 16 . 30692 TBG HG22 HG22 HG22 H22 . H . . N 0 . . . 0 no no . . . . 104.846 . 15.639 . 68.594 . -1.714 -2.303 -0.489 17 . 30692 TBG HG23 HG23 HG23 H23 . H . . N 0 . . . 0 no no . . . . 104.971 . 15.872 . 70.371 . 0.049 -2.101 -0.357 18 . 30692 TBG HG31 HG31 HG31 H31 . H . . N 0 . . . 0 no no . . . . 107.509 . 14.288 . 70.741 . -2.547 1.215 0.401 19 . 30692 TBG HG32 HG32 HG32 H32 . H . . N 0 . . . 0 no no . . . . 106.030 . 14.186 . 71.756 . -3.231 -0.367 -0.047 20 . 30692 TBG HG33 HG33 HG33 H33 . H . . N 0 . . . 0 no no . . . . 106.726 . 12.697 . 71.031 . -2.478 -0.142 1.551 21 . 30692 TBG HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 101.784 . 14.517 . 68.317 . 2.777 -1.393 0.074 22 . 30692 TBG 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 CA no N 1 . 30692 TBG 2 . SING N H no N 2 . 30692 TBG 3 . SING N H2 no N 3 . 30692 TBG 4 . SING CA CB no N 4 . 30692 TBG 5 . SING CA C no N 5 . 30692 TBG 6 . SING CA HA no N 6 . 30692 TBG 7 . SING CB CG1 no N 7 . 30692 TBG 8 . SING CB CG2 no N 8 . 30692 TBG 9 . SING CB CG3 no N 9 . 30692 TBG 10 . SING CG1 HG11 no N 10 . 30692 TBG 11 . SING CG1 HG12 no N 11 . 30692 TBG 12 . SING CG1 HG13 no N 12 . 30692 TBG 13 . SING CG2 HG21 no N 13 . 30692 TBG 14 . SING CG2 HG22 no N 14 . 30692 TBG 15 . SING CG2 HG23 no N 15 . 30692 TBG 16 . SING CG3 HG31 no N 16 . 30692 TBG 17 . SING CG3 HG32 no N 17 . 30692 TBG 18 . SING CG3 HG33 no N 18 . 30692 TBG 19 . DOUB C O no N 19 . 30692 TBG 20 . SING C OXT no N 20 . 30692 TBG 21 . SING OXT HXT no N 21 . 30692 TBG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30692 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM 1H cyclic hexa peptide, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'cyclic hexa peptide' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30692 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30692 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5 . pH 30692 1 pressure 1 . atm 30692 1 temperature 298 . K 30692 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30692 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30692 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30692 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30692 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30692 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30692 2 . 'peak picking' 30692 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30692 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoProbe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 30692 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 30692 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 30692 _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 NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30692 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30692 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30692 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30692 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30692 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30692 1 2 '2D 1H-1H TOCSY' . . . 30692 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 TBG H H 1 7.840 0.013 1 1 . . . . A 1 TBG H . 30692 1 2 . 1 . 1 2 2 TBG HA H 1 5.150 0.013 1 1 . . . . A 1 TBG HA . 30692 1 3 . 1 . 1 3 3 MEA H H 1 3.250 0.013 1 1 . . . . A 2 MEA H . 30692 1 4 . 1 . 1 3 3 MEA HA H 1 4.550 0.013 1 1 . . . . A 2 MEA HA . 30692 1 5 . 1 . 1 4 4 PRO HA H 1 3.700 0.013 1 1 . . . . A 3 PRO HA . 30692 1 6 . 1 . 1 5 5 ILE H H 1 9.140 0.013 1 1 . . . . A 4 ILE H . 30692 1 7 . 1 . 1 5 5 ILE HA H 1 4.220 0.013 1 1 . . . . A 4 ILE HA . 30692 1 8 . 1 . 1 6 6 PRO HA H 1 4.200 0.013 1 1 . . . . A 5 PRO HA . 30692 1 9 . 1 . 1 7 7 ITZ H1 H 1 8.240 0.013 1 1 . . . . A 6 ITZ H1 . 30692 1 10 . 1 . 1 7 7 ITZ HA H 1 5.330 0.013 1 1 . . . . A 6 ITZ HA . 30692 1 stop_ save_