data_52995 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52995 _Entry.Title ; Random coil chemical shifts of 7-fluoro-L-tryptophan ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-31 _Entry.Accession_date 2025-03-31 _Entry.Last_release_date 2025-03-31 _Entry.Original_release_date 2025-03-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 David Reiter . . . . 52995 2 Mario Schubert . . . . 52995 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52995 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 52995 '15N chemical shifts' 2 52995 '19F chemical shifts' 1 52995 '1H chemical shifts' 9 52995 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 . . 2025-07-08 . original BMRB . 52995 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52965 'Trpzip2 with Trp4 substituted for 4-fluoro-Trp' 52995 BMRB 52986 'Trpzip2 with Trp9 substituted for 4-fluoro-Trp' 52995 BMRB 52987 'Trpzip2 with Trp4 substituted for 7-fluoro-Trp' 52995 BMRB 52988 'Trpzip2 with Trp4 substituted for 6-fluoro-Trp' 52995 BMRB 52989 'Trpzip2 with Trp4 substituted for 5-fluoro-Trp' 52995 BMRB 52990 'Trpzip2 with Trp9 substituted for 7-fluoro-Trp' 52995 BMRB 52991 'Trpzip2 with Trp9 substituted for 6-fluoro-Trp' 52995 BMRB 52992 'Trpzip2 with Trp9 substituted for 5-fluoro-Trp' 52995 BMRB 52993 Trpzip2 52995 BMRB 52994 'Random coil chemical shifts of 4-fluoro-L-tryptophan' 52995 BMRB 52996 'Random coil chemical shifts of 6-fluoro-L-tryptophan' 52995 BMRB 52997 'Random coil chemical shifts of 5-fluoro-L-tryptophan' 52995 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52995 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40536432 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Investigating the Site-Specific Impact of Fluorine Substitution on Aromatic Interactions in a Tryptophan Zipper Peptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3765 _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 . _Citation.Page_last . _Citation.Year 2025 _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 David Reiter D. . . . 52995 1 2 Ferhat Mutlu F. . . . 52995 1 3 Dominik Ebert D. . . . 52995 1 4 Marceline Noutio M. . . . 52995 1 5 Joachim Heberle J. . . . 52995 1 6 Mario Schubert M. . . . 52995 1 7 Beate Koksch B. . . . 52995 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52995 _Assembly.ID 1 _Assembly.Name 'random coil peptide GGXAGG' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'random coil peptide GGXAGG' 1 $entity_1 . . yes native no no . . . 52995 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52995 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGXAGG ; _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 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'F7W at position 3' _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 . 52995 1 2 . GLY . 52995 1 3 . F7W . 52995 1 4 . ALA . 52995 1 5 . GLY . 52995 1 6 . GLY . 52995 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 52995 1 . GLY 2 2 52995 1 . F7W 3 3 52995 1 . ALA 4 4 52995 1 . GLY 5 5 52995 1 . GLY 6 6 52995 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52995 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 52995 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52995 _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' . . . . . . . . . . . . . . . . 52995 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_F7W _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_F7W _Chem_comp.Entry_ID 52995 _Chem_comp.ID F7W _Chem_comp.Provenance PDB _Chem_comp.Name 7-Fluorotryptophan _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code F7W _Chem_comp.PDB_code F7W _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code F7W _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H11FN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TRP _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 'C11 H11 F N2 O2' _Chem_comp.Formula_weight 222.216 _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 5O7U _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 ADMHYWIKJSPIGJ-VIFPVBQESA-N InChIKey InChI 1.03 52995 F7W InChI=1S/C11H11FN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 InChI InChI 1.03 52995 F7W N[C@@H](Cc1c[nH]c2c(F)cccc12)C(O)=O SMILES_CANONICAL CACTVS 3.385 52995 F7W N[CH](Cc1c[nH]c2c(F)cccc12)C(O)=O SMILES CACTVS 3.385 52995 F7W c1cc2c(c[nH]c2c(c1)F)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 52995 F7W c1cc2c(c[nH]c2c(c1)F)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 52995 F7W 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~{S})-2-azanyl-3-(7-fluoranyl-1~{H}-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 52995 F7W 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 F1 F1 F1 F1 . F . . N 0 . . . 1 N N . . . . 71.444 . 22.328 . 5.239 . -4.406 -0.640 0.477 1 . 52995 F7W CZ2 CZ2 CZ2 C1 . C . . N 0 . . . 1 Y N . . . . 72.158 . 21.485 . 6.006 . -3.296 0.060 0.155 2 . 52995 F7W CH2 CH2 CH2 C2 . C . . N 0 . . . 1 Y N . . . . 72.923 . 21.919 . 7.041 . -3.363 1.429 -0.006 3 . 52995 F7W CZ3 CZ3 CZ3 C3 . C . . N 0 . . . 1 Y N . . . . 73.621 . 20.970 . 7.817 . -2.230 2.159 -0.337 4 . 52995 F7W CE3 CE3 CE3 C4 . C . . N 0 . . . 1 Y N . . . . 73.564 . 19.594 . 7.567 . -1.027 1.533 -0.510 5 . 52995 F7W CD2 CD2 CD2 C5 . C . . N 0 . . . 1 Y N . . . . 72.777 . 19.156 . 6.501 . -0.936 0.148 -0.353 6 . 52995 F7W CE2 CE2 CE2 C6 . C . . N 0 . . . 1 Y N . . . . 72.043 . 20.095 . 5.701 . -2.079 -0.596 -0.012 7 . 52995 F7W NE1 NE1 NE1 N1 . N . . N 0 . . . 1 Y N . . . . 71.354 . 19.430 . 4.748 . -1.692 -1.915 0.082 8 . 52995 F7W CD1 CD1 CD1 C7 . C . . N 0 . . . 1 Y N . . . . 71.603 . 18.089 . 4.880 . -0.354 -2.027 -0.181 9 . 52995 F7W CG CG CG C8 . C . . N 0 . . . 1 Y N . . . . 72.449 . 17.851 . 5.928 . 0.160 -0.818 -0.461 10 . 52995 F7W CB CB CB C9 . C . . N 0 . . . 1 N N . . . . 72.955 . 16.554 . 6.457 . 1.594 -0.512 -0.804 11 . 52995 F7W CA CA CA C10 . C . . S 0 . . . 1 N N . . . . 74.258 . 16.055 . 5.854 . 2.342 -0.087 0.462 12 . 52995 F7W N N N N2 . N . . N 0 . . . 1 N N . . . . 75.362 . 16.940 . 6.175 . 1.783 1.177 0.960 13 . 52995 F7W C C C C11 . C . . N 0 . . . 1 N N . . . . 74.116 . 15.859 . 4.364 . 3.803 0.100 0.143 14 . 52995 F7W O O O O1 . O . . N 0 . . . 1 N N . . . . 74.530 . 16.700 . 3.551 . 4.244 1.211 -0.039 15 . 52995 F7W H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 72.996 . 22.973 . 7.266 . -4.306 1.938 0.127 16 . 52995 F7W H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 74.226 . 21.321 . 8.640 . -2.299 3.229 -0.459 17 . 52995 F7W H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 74.112 . 18.893 . 8.180 . -0.150 2.108 -0.769 18 . 52995 F7W H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 70.760 . 19.847 . 4.060 . -2.279 -2.653 0.309 19 . 52995 F7W H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 71.187 . 17.323 . 4.242 . 0.204 -2.951 -0.175 20 . 52995 F7W H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 72.184 . 15.791 . 6.273 . 2.066 -1.401 -1.223 21 . 52995 F7W H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 73.107 . 16.668 . 7.541 . 1.629 0.296 -1.535 22 . 52995 F7W H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 74.468 . 15.070 . 6.297 . 2.233 -0.858 1.224 23 . 52995 F7W H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 75.426 . 17.047 . 7.167 . 1.873 1.908 0.270 24 . 52995 F7W H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 76.214 . 16.550 . 5.826 . 0.821 1.061 1.241 25 . 52995 F7W OXT OXT OXT O2 . O . . N 0 . . . 1 N Y . . . . 73.487 . 14.740 . 4.013 . 4.615 -0.966 0.062 26 . 52995 F7W HXT HXT HXT H11 . H . . N 0 . . . 1 N N . . . . 73.414 . 14.701 . 3.067 . 5.544 -0.795 -0.145 27 . 52995 F7W 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 O C N N 1 . 52995 F7W 2 . SING C CA N N 2 . 52995 F7W 3 . SING NE1 CD1 Y N 3 . 52995 F7W 4 . SING NE1 CE2 Y N 4 . 52995 F7W 5 . DOUB CD1 CG Y N 5 . 52995 F7W 6 . SING F1 CZ2 N N 6 . 52995 F7W 7 . DOUB CE2 CZ2 Y N 7 . 52995 F7W 8 . SING CE2 CD2 Y N 8 . 52995 F7W 9 . SING CA N N N 9 . 52995 F7W 10 . SING CA CB N N 10 . 52995 F7W 11 . SING CG CB N N 11 . 52995 F7W 12 . SING CG CD2 Y N 12 . 52995 F7W 13 . SING CZ2 CH2 Y N 13 . 52995 F7W 14 . DOUB CD2 CE3 Y N 14 . 52995 F7W 15 . DOUB CH2 CZ3 Y N 15 . 52995 F7W 16 . SING CE3 CZ3 Y N 16 . 52995 F7W 17 . SING CH2 H1 N N 17 . 52995 F7W 18 . SING CZ3 H2 N N 18 . 52995 F7W 19 . SING CE3 H3 N N 19 . 52995 F7W 20 . SING NE1 H4 N N 20 . 52995 F7W 21 . SING CD1 H5 N N 21 . 52995 F7W 22 . SING CB H6 N N 22 . 52995 F7W 23 . SING CB H7 N N 23 . 52995 F7W 24 . SING CA H8 N N 24 . 52995 F7W 25 . SING N H9 N N 25 . 52995 F7W 26 . SING N H10 N N 26 . 52995 F7W 27 . SING C OXT N N 27 . 52995 F7W 28 . SING OXT HXT N N 28 . 52995 F7W stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52995 _Sample.ID 1 _Sample.Name 'random coil sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'random coil peptide' 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 52995 1 2 urea 'natural abundance' . . . . . . 1 . . M . . . . 52995 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52995 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 52995 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'urea buffer' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 52995 1 pH 5.8 . pH 52995 1 pressure 1 . atm 52995 1 temperature 298 . K 52995 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52995 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52995 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52995 _Software.ID 2 _Software.Type . _Software.Name MestReNova _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52995 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 52995 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52995 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name ECZ600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model ECZ _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52995 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52995 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52995 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52995 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52995 1 5 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52995 1 6 '1D 13C' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52995 1 7 '1D 19F' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52995 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 52995 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference set' _Chem_shift_reference.Details '19F chemical shifts deposited' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52995 1 F 19 TFA trifluoromethyl . . . . ppm -75.30 internal direct 1 . . . . . 52995 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52995 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52995 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 52995 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shift assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52995 1 2 '2D 1H-13C HSQC aliphatic' . . . 52995 1 3 '2D 1H-13C HSQC aromatic' . . . 52995 1 4 '2D 1H-1H TOCSY' . . . 52995 1 5 '2D 1H-1H COSY' . . . 52995 1 6 '1D 13C' . . . 52995 1 7 '1D 19F' . . . 52995 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52995 1 2 $software_2 . . 52995 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 3 3 F7W H H 1 8.299 0.000 . 1 . . . . . 3 F7W H . 52995 1 2 . 1 . 1 3 3 F7W HA H 1 4.659 0.000 . 1 . . . . . 3 F7W HA . 52995 1 3 . 1 . 1 3 3 F7W HB2 H 1 3.263 0.000 . 2 . . . . . 3 F7W HB2 . 52995 1 4 . 1 . 1 3 3 F7W HB3 H 1 3.263 0.000 . 2 . . . . . 3 F7W HB3 . 52995 1 5 . 1 . 1 3 3 F7W HD1 H 1 7.304 0.000 . 1 . . . . . 3 F7W HD1 . 52995 1 6 . 1 . 1 3 3 F7W HE1 H 1 10.654 0.000 . 1 . . . . . 3 F7W HE1 . 52995 1 7 . 1 . 1 3 3 F7W HE3 H 1 7.421 0.000 . 1 . . . . . 3 F7W HE3 . 52995 1 8 . 1 . 1 3 3 F7W HZ3 H 1 7.096 0.000 . 1 . . . . . 3 F7W HZ3 . 52995 1 9 . 1 . 1 3 3 F7W HH2 H 1 6.989 0.000 . 1 . . . . . 3 F7W HH2 . 52995 1 10 . 1 . 1 3 3 F7W C C 13 176.050 0.000 . 1 . . . . . 3 F7W C . 52995 1 11 . 1 . 1 3 3 F7W CA C 13 57.423 0.000 . 1 . . . . . 3 F7W CA . 52995 1 12 . 1 . 1 3 3 F7W CB C 13 29.657 0.000 . 1 . . . . . 3 F7W CB . 52995 1 13 . 1 . 1 3 3 F7W CG C 13 112.400 0.000 . 1 . . . . . 3 F7W CG . 52995 1 14 . 1 . 1 3 3 F7W CD1 C 13 128.322 0.000 . 1 . . . . . 3 F7W CD1 . 52995 1 15 . 1 . 1 3 3 F7W CD2 C 13 133.600 0.000 . 1 . . . . . 3 F7W CD2 . 52995 1 16 . 1 . 1 3 3 F7W CE2 C 13 127.100 0.000 . 1 . . . . . 3 F7W CE2 . 52995 1 17 . 1 . 1 3 3 F7W CE3 C 13 117.008 0.000 . 1 . . . . . 3 F7W CE3 . 52995 1 18 . 1 . 1 3 3 F7W CZ2 C 13 119.100 0.000 . 1 . . . . . 3 F7W CZ2 . 52995 1 19 . 1 . 1 3 3 F7W CZ3 C 13 122.593 0.000 . 1 . . . . . 3 F7W CZ3 . 52995 1 20 . 1 . 1 3 3 F7W CH2 C 13 109.452 0.000 . 1 . . . . . 3 F7W CH2 . 52995 1 21 . 1 . 1 3 3 F7W N N 15 121.586 0.000 . 1 . . . . . 3 F7W N . 52995 1 22 . 1 . 1 3 3 F7W NE1 N 15 124.094 0.000 . 1 . . . . . 3 F7W NE1 . 52995 1 23 . 1 . 1 3 3 F7W FZ2 F 19 -133.950 0.000 . 1 . . . . . 3 F7W FZ2 . 52995 1 stop_ save_