data_52990 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52990 _Entry.Title ; Trpzip2 with Trp9 substituted for 7-fluoro-Trp ; _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 1 _Entry.Generated_software_label $software_1 _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 . . . . 52990 2 Mario Schubert . . . . 52990 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52990 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 47 52990 '15N chemical shifts' 17 52990 '1H chemical shifts' 85 52990 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 . 52990 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' 52990 BMRB 52986 'Trpzip2 with Trp9 substituted for 4-fluoro-Trp' 52990 BMRB 52987 'Trpzip2 with Trp4 substituted for 7-fluoro-Trp' 52990 BMRB 52988 'Trpzip2 with Trp4 substituted for 6-fluoro-Trp' 52990 BMRB 52989 'Trpzip2 with Trp4 substituted for 5-fluoro-Trp' 52990 BMRB 52991 'Trpzip2 with Trp9 substituted for 6-fluoro-Trp' 52990 BMRB 52992 'Trpzip2 with Trp9 substituted for 5-fluoro-Trp' 52990 BMRB 52993 Trpzip2 52990 BMRB 52994 'Random coil chemical shifts of 4-fluoro-L-tryptophan' 52990 BMRB 52995 'Random coil chemical shifts of 7-fluoro-L-tryptophan' 52990 BMRB 52996 'Random coil chemical shifts of 6-fluoro-L-tryptophan' 52990 BMRB 52997 'Random coil chemical shifts of 5-fluoro-L-tryptophan' 52990 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52990 _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. . . . 52990 1 2 Ferhat Mutlu F. . . . 52990 1 3 Dominik Ebert D. . . . 52990 1 4 Marceline Noutio M. . . . 52990 1 5 Joachim Heberle J. . . . 52990 1 6 Mario Schubert M. . . . 52990 1 7 Beate Koksch B. . . . 52990 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52990 _Assembly.ID 1 _Assembly.Name 'Trpzip2 with Trp9 substituted for 7-fluoro-Trp' _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 Trpzip2 1 $entity_1 . . yes native no no . . . 52990 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52990 _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 ; SWTWENGKXTWKX ; _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 . _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 9' _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 . SER . 52990 1 2 . TRP . 52990 1 3 . THR . 52990 1 4 . TRP . 52990 1 5 . GLU . 52990 1 6 . ASN . 52990 1 7 . GLY . 52990 1 8 . LYS . 52990 1 9 . F7W . 52990 1 10 . THR . 52990 1 11 . TRP . 52990 1 12 . LYS . 52990 1 13 . NH2 . 52990 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 . SER 1 1 52990 1 . TRP 2 2 52990 1 . THR 3 3 52990 1 . TRP 4 4 52990 1 . GLU 5 5 52990 1 . ASN 6 6 52990 1 . GLY 7 7 52990 1 . LYS 8 8 52990 1 . F7W 9 9 52990 1 . THR 10 10 52990 1 . TRP 11 11 52990 1 . LYS 12 12 52990 1 . NH2 13 13 52990 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 52990 _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' . . . . . . . . . . . . . . . . . . . . . . 52990 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 52990 _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' . . . . . . . . . . . . . . . . 52990 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 52990 _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 52990 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 52990 F7W N[C@@H](Cc1c[nH]c2c(F)cccc12)C(O)=O SMILES_CANONICAL CACTVS 3.385 52990 F7W N[CH](Cc1c[nH]c2c(F)cccc12)C(O)=O SMILES CACTVS 3.385 52990 F7W c1cc2c(c[nH]c2c(c1)F)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 52990 F7W c1cc2c(c[nH]c2c(c1)F)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 52990 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 52990 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 . 52990 F7W CZ2 CZ2 CZ2 C1 . C . . N 0 . . . 1 Y N . . . . 72.158 . 21.485 . 6.006 . -3.296 0.060 0.155 2 . 52990 F7W CH2 CH2 CH2 C2 . C . . N 0 . . . 1 Y N . . . . 72.923 . 21.919 . 7.041 . -3.363 1.429 -0.006 3 . 52990 F7W CZ3 CZ3 CZ3 C3 . C . . N 0 . . . 1 Y N . . . . 73.621 . 20.970 . 7.817 . -2.230 2.159 -0.337 4 . 52990 F7W CE3 CE3 CE3 C4 . C . . N 0 . . . 1 Y N . . . . 73.564 . 19.594 . 7.567 . -1.027 1.533 -0.510 5 . 52990 F7W CD2 CD2 CD2 C5 . C . . N 0 . . . 1 Y N . . . . 72.777 . 19.156 . 6.501 . -0.936 0.148 -0.353 6 . 52990 F7W CE2 CE2 CE2 C6 . C . . N 0 . . . 1 Y N . . . . 72.043 . 20.095 . 5.701 . -2.079 -0.596 -0.012 7 . 52990 F7W NE1 NE1 NE1 N1 . N . . N 0 . . . 1 Y N . . . . 71.354 . 19.430 . 4.748 . -1.692 -1.915 0.082 8 . 52990 F7W CD1 CD1 CD1 C7 . C . . N 0 . . . 1 Y N . . . . 71.603 . 18.089 . 4.880 . -0.354 -2.027 -0.181 9 . 52990 F7W CG CG CG C8 . C . . N 0 . . . 1 Y N . . . . 72.449 . 17.851 . 5.928 . 0.160 -0.818 -0.461 10 . 52990 F7W CB CB CB C9 . C . . N 0 . . . 1 N N . . . . 72.955 . 16.554 . 6.457 . 1.594 -0.512 -0.804 11 . 52990 F7W CA CA CA C10 . C . . S 0 . . . 1 N N . . . . 74.258 . 16.055 . 5.854 . 2.342 -0.087 0.462 12 . 52990 F7W N N N N2 . N . . N 0 . . . 1 N N . . . . 75.362 . 16.940 . 6.175 . 1.783 1.177 0.960 13 . 52990 F7W C C C C11 . C . . N 0 . . . 1 N N . . . . 74.116 . 15.859 . 4.364 . 3.803 0.100 0.143 14 . 52990 F7W O O O O1 . O . . N 0 . . . 1 N N . . . . 74.530 . 16.700 . 3.551 . 4.244 1.211 -0.039 15 . 52990 F7W H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 72.996 . 22.973 . 7.266 . -4.306 1.938 0.127 16 . 52990 F7W H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 74.226 . 21.321 . 8.640 . -2.299 3.229 -0.459 17 . 52990 F7W H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 74.112 . 18.893 . 8.180 . -0.150 2.108 -0.769 18 . 52990 F7W H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 70.760 . 19.847 . 4.060 . -2.279 -2.653 0.309 19 . 52990 F7W H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 71.187 . 17.323 . 4.242 . 0.204 -2.951 -0.175 20 . 52990 F7W H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 72.184 . 15.791 . 6.273 . 2.066 -1.401 -1.223 21 . 52990 F7W H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 73.107 . 16.668 . 7.541 . 1.629 0.296 -1.535 22 . 52990 F7W H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 74.468 . 15.070 . 6.297 . 2.233 -0.858 1.224 23 . 52990 F7W H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 75.426 . 17.047 . 7.167 . 1.873 1.908 0.270 24 . 52990 F7W H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 76.214 . 16.550 . 5.826 . 0.821 1.061 1.241 25 . 52990 F7W OXT OXT OXT O2 . O . . N 0 . . . 1 N Y . . . . 73.487 . 14.740 . 4.013 . 4.615 -0.966 0.062 26 . 52990 F7W HXT HXT HXT H11 . H . . N 0 . . . 1 N N . . . . 73.414 . 14.701 . 3.067 . 5.544 -0.795 -0.145 27 . 52990 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 . 52990 F7W 2 . SING C CA N N 2 . 52990 F7W 3 . SING NE1 CD1 Y N 3 . 52990 F7W 4 . SING NE1 CE2 Y N 4 . 52990 F7W 5 . DOUB CD1 CG Y N 5 . 52990 F7W 6 . SING F1 CZ2 N N 6 . 52990 F7W 7 . DOUB CE2 CZ2 Y N 7 . 52990 F7W 8 . SING CE2 CD2 Y N 8 . 52990 F7W 9 . SING CA N N N 9 . 52990 F7W 10 . SING CA CB N N 10 . 52990 F7W 11 . SING CG CB N N 11 . 52990 F7W 12 . SING CG CD2 Y N 12 . 52990 F7W 13 . SING CZ2 CH2 Y N 13 . 52990 F7W 14 . DOUB CD2 CE3 Y N 14 . 52990 F7W 15 . DOUB CH2 CZ3 Y N 15 . 52990 F7W 16 . SING CE3 CZ3 Y N 16 . 52990 F7W 17 . SING CH2 H1 N N 17 . 52990 F7W 18 . SING CZ3 H2 N N 18 . 52990 F7W 19 . SING CE3 H3 N N 19 . 52990 F7W 20 . SING NE1 H4 N N 20 . 52990 F7W 21 . SING CD1 H5 N N 21 . 52990 F7W 22 . SING CB H6 N N 22 . 52990 F7W 23 . SING CB H7 N N 23 . 52990 F7W 24 . SING CA H8 N N 24 . 52990 F7W 25 . SING N H9 N N 25 . 52990 F7W 26 . SING N H10 N N 26 . 52990 F7W 27 . SING C OXT N N 27 . 52990 F7W 28 . SING OXT HXT N N 28 . 52990 F7W stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 52990 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 . _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 'OpenEye OEToolkits' _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 . _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 52990 NH2 N SMILES ACDLabs 10.04 52990 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 52990 NH2 [NH2] SMILES CACTVS 3.341 52990 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 52990 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 52990 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52990 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 52990 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 . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 52990 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 52990 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 52990 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 N N 1 . 52990 NH2 2 . SING N HN2 N N 2 . 52990 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52990 _Sample.ID 1 _Sample.Name Trpzip2 _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 Trpzip2 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 52990 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 52990 _Sample_condition_list.ID 1 _Sample_condition_list.Name water _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' 0.002 . M 52990 1 pH 3.5 . pH 52990 1 pressure 1 . atm 52990 1 temperature 300 . K 52990 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52990 _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' . 52990 1 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 52990 _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_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52990 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52990 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52990 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52990 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52990 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52990 1 6 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52990 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52990 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 52990 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52990 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52990 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52990 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 52990 _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 '1D 1H' . . . 52990 1 2 '2D 1H-15N HSQC' . . . 52990 1 3 '2D 1H-13C HSQC aliphatic' . . . 52990 1 4 '2D 1H-13C HSQC aromatic' . . . 52990 1 5 '2D 1H-1H TOCSY' . . . 52990 1 6 '2D 1H-1H COSY' . . . 52990 1 7 '2D 1H-1H NOESY' . . . 52990 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 . . 52990 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER HA H 1 3.577 0.000 . 1 . . . . . 1 SER HA . 52990 1 2 . 1 . 1 1 1 SER HB2 H 1 3.808 0.000 . 2 . . . . . 1 SER HB2 . 52990 1 3 . 1 . 1 1 1 SER CA C 13 57.383 0.000 . 1 . . . . . 1 SER CA . 52990 1 4 . 1 . 1 1 1 SER CB C 13 62.588 0.000 . 1 . . . . . 1 SER CB . 52990 1 5 . 1 . 1 2 2 TRP H H 1 8.824 0.002 . 1 . . . . . 2 TRP H . 52990 1 6 . 1 . 1 2 2 TRP HA H 1 5.082 0.004 . 1 . . . . . 2 TRP HA . 52990 1 7 . 1 . 1 2 2 TRP HB2 H 1 2.937 0.001 . 2 . . . . . 2 TRP HB2 . 52990 1 8 . 1 . 1 2 2 TRP HB3 H 1 2.765 0.000 . 2 . . . . . 2 TRP HB3 . 52990 1 9 . 1 . 1 2 2 TRP HD1 H 1 7.380 0.002 . 1 . . . . . 2 TRP HD1 . 52990 1 10 . 1 . 1 2 2 TRP HE1 H 1 10.262 0.001 . 1 . . . . . 2 TRP HE1 . 52990 1 11 . 1 . 1 2 2 TRP HE3 H 1 7.172 0.001 . 1 . . . . . 2 TRP HE3 . 52990 1 12 . 1 . 1 2 2 TRP HZ2 H 1 7.408 0.002 . 1 . . . . . 2 TRP HZ2 . 52990 1 13 . 1 . 1 2 2 TRP HZ3 H 1 7.157 0.003 . 1 . . . . . 2 TRP HZ3 . 52990 1 14 . 1 . 1 2 2 TRP HH2 H 1 7.265 0.002 . 1 . . . . . 2 TRP HH2 . 52990 1 15 . 1 . 1 2 2 TRP CA C 13 57.244 0.000 . 1 . . . . . 2 TRP CA . 52990 1 16 . 1 . 1 2 2 TRP CB C 13 30.810 0.001 . 1 . . . . . 2 TRP CB . 52990 1 17 . 1 . 1 2 2 TRP CD1 C 13 124.976 0.000 . 1 . . . . . 2 TRP CD1 . 52990 1 18 . 1 . 1 2 2 TRP CE3 C 13 117.581 0.000 . 1 . . . . . 2 TRP CE3 . 52990 1 19 . 1 . 1 2 2 TRP CZ2 C 13 112.158 0.000 . 1 . . . . . 2 TRP CZ2 . 52990 1 20 . 1 . 1 2 2 TRP CZ3 C 13 119.714 0.181 . 1 . . . . . 2 TRP CZ3 . 52990 1 21 . 1 . 1 2 2 TRP CH2 C 13 122.108 0.000 . 1 . . . . . 2 TRP CH2 . 52990 1 22 . 1 . 1 2 2 TRP N N 15 122.965 0.000 . 1 . . . . . 2 TRP N . 52990 1 23 . 1 . 1 2 2 TRP NE1 N 15 129.738 0.000 . 1 . . . . . 2 TRP NE1 . 52990 1 24 . 1 . 1 3 3 THR H H 1 9.286 0.002 . 1 . . . . . 3 THR H . 52990 1 25 . 1 . 1 3 3 THR HA H 1 4.744 0.003 . 1 . . . . . 3 THR HA . 52990 1 26 . 1 . 1 3 3 THR HB H 1 3.990 0.003 . 1 . . . . . 3 THR HB . 52990 1 27 . 1 . 1 3 3 THR HG21 H 1 1.073 0.001 . 1 . . . . . 3 THR HG2 . 52990 1 28 . 1 . 1 3 3 THR HG22 H 1 1.073 0.001 . 1 . . . . . 3 THR HG2 . 52990 1 29 . 1 . 1 3 3 THR HG23 H 1 1.073 0.001 . 1 . . . . . 3 THR HG2 . 52990 1 30 . 1 . 1 3 3 THR CB C 13 71.613 0.000 . 1 . . . . . 3 THR CB . 52990 1 31 . 1 . 1 3 3 THR CG2 C 13 20.646 0.000 . 1 . . . . . 3 THR CG2 . 52990 1 32 . 1 . 1 3 3 THR N N 15 118.106 0.000 . 1 . . . . . 3 THR N . 52990 1 33 . 1 . 1 4 4 TRP H H 1 8.692 0.001 . 1 . . . . . 4 TRP H . 52990 1 34 . 1 . 1 4 4 TRP HA H 1 4.749 0.007 . 1 . . . . . 4 TRP HA . 52990 1 35 . 1 . 1 4 4 TRP HB2 H 1 3.035 0.000 . 2 . . . . . 4 TRP HB2 . 52990 1 36 . 1 . 1 4 4 TRP HB3 H 1 2.368 0.001 . 2 . . . . . 4 TRP HB3 . 52990 1 37 . 1 . 1 4 4 TRP HD1 H 1 6.994 0.001 . 1 . . . . . 4 TRP HD1 . 52990 1 38 . 1 . 1 4 4 TRP HE1 H 1 9.940 0.001 . 1 . . . . . 4 TRP HE1 . 52990 1 39 . 1 . 1 4 4 TRP HE3 H 1 6.054 0.002 . 1 . . . . . 4 TRP HE3 . 52990 1 40 . 1 . 1 4 4 TRP HZ2 H 1 7.217 0.002 . 1 . . . . . 4 TRP HZ2 . 52990 1 41 . 1 . 1 4 4 TRP HZ3 H 1 6.656 0.001 . 1 . . . . . 4 TRP HZ3 . 52990 1 42 . 1 . 1 4 4 TRP HH2 H 1 6.997 0.002 . 1 . . . . . 4 TRP HH2 . 52990 1 43 . 1 . 1 4 4 TRP CB C 13 29.081 0.003 . 1 . . . . . 4 TRP CB . 52990 1 44 . 1 . 1 4 4 TRP CD1 C 13 124.702 0.000 . 1 . . . . . 4 TRP CD1 . 52990 1 45 . 1 . 1 4 4 TRP CE3 C 13 117.095 0.000 . 1 . . . . . 4 TRP CE3 . 52990 1 46 . 1 . 1 4 4 TRP CZ2 C 13 111.322 0.000 . 1 . . . . . 4 TRP CZ2 . 52990 1 47 . 1 . 1 4 4 TRP CZ3 C 13 119.070 0.000 . 1 . . . . . 4 TRP CZ3 . 52990 1 48 . 1 . 1 4 4 TRP CH2 C 13 122.045 0.000 . 1 . . . . . 4 TRP CH2 . 52990 1 49 . 1 . 1 4 4 TRP N N 15 127.674 0.000 . 1 . . . . . 4 TRP N . 52990 1 50 . 1 . 1 4 4 TRP NE1 N 15 128.617 0.000 . 1 . . . . . 4 TRP NE1 . 52990 1 51 . 1 . 1 5 5 GLU H H 1 8.605 0.002 . 1 . . . . . 5 GLU H . 52990 1 52 . 1 . 1 5 5 GLU HA H 1 4.440 0.001 . 1 . . . . . 5 GLU HA . 52990 1 53 . 1 . 1 5 5 GLU HB2 H 1 1.964 0.001 . 2 . . . . . 5 GLU HB2 . 52990 1 54 . 1 . 1 5 5 GLU HB3 H 1 1.807 0.002 . 2 . . . . . 5 GLU HB3 . 52990 1 55 . 1 . 1 5 5 GLU HG2 H 1 2.266 0.006 . 2 . . . . . 5 GLU HG2 . 52990 1 56 . 1 . 1 5 5 GLU HG3 H 1 2.213 0.005 . 2 . . . . . 5 GLU HG3 . 52990 1 57 . 1 . 1 5 5 GLU CA C 13 55.124 0.000 . 1 . . . . . 5 GLU CA . 52990 1 58 . 1 . 1 5 5 GLU CB C 13 31.083 0.005 . 1 . . . . . 5 GLU CB . 52990 1 59 . 1 . 1 5 5 GLU CG C 13 33.434 0.001 . 1 . . . . . 5 GLU CG . 52990 1 60 . 1 . 1 5 5 GLU N N 15 126.182 0.000 . 1 . . . . . 5 GLU N . 52990 1 61 . 1 . 1 6 6 ASN H H 1 9.208 0.001 . 1 . . . . . 6 ASN H . 52990 1 62 . 1 . 1 6 6 ASN HA H 1 4.224 0.001 . 1 . . . . . 6 ASN HA . 52990 1 63 . 1 . 1 6 6 ASN HB2 H 1 2.944 0.001 . 2 . . . . . 6 ASN HB2 . 52990 1 64 . 1 . 1 6 6 ASN HB3 H 1 2.656 0.001 . 2 . . . . . 6 ASN HB3 . 52990 1 65 . 1 . 1 6 6 ASN HD21 H 1 7.588 0.000 . 2 . . . . . 6 ASN HD21 . 52990 1 66 . 1 . 1 6 6 ASN HD22 H 1 6.893 0.000 . 2 . . . . . 6 ASN HD22 . 52990 1 67 . 1 . 1 6 6 ASN CA C 13 54.192 0.000 . 1 . . . . . 6 ASN CA . 52990 1 68 . 1 . 1 6 6 ASN CB C 13 37.537 0.005 . 1 . . . . . 6 ASN CB . 52990 1 69 . 1 . 1 6 6 ASN N N 15 123.347 0.000 . 1 . . . . . 6 ASN N . 52990 1 70 . 1 . 1 6 6 ASN ND2 N 15 113.156 0.003 . 1 . . . . . 6 ASN ND2 . 52990 1 71 . 1 . 1 7 7 GLY H H 1 7.807 0.001 . 1 . . . . . 7 GLY H . 52990 1 72 . 1 . 1 7 7 GLY HA2 H 1 3.907 0.005 . 2 . . . . . 7 GLY HA2 . 52990 1 73 . 1 . 1 7 7 GLY HA3 H 1 3.333 0.000 . 2 . . . . . 7 GLY HA3 . 52990 1 74 . 1 . 1 7 7 GLY CA C 13 45.811 0.001 . 1 . . . . . 7 GLY CA . 52990 1 75 . 1 . 1 7 7 GLY N N 15 102.240 0.000 . 1 . . . . . 7 GLY N . 52990 1 76 . 1 . 1 8 8 LYS H H 1 7.112 0.001 . 1 . . . . . 8 LYS H . 52990 1 77 . 1 . 1 8 8 LYS HA H 1 4.414 0.003 . 1 . . . . . 8 LYS HA . 52990 1 78 . 1 . 1 8 8 LYS HB2 H 1 1.741 0.001 . 2 . . . . . 8 LYS HB2 . 52990 1 79 . 1 . 1 8 8 LYS HB3 H 1 1.680 0.001 . 2 . . . . . 8 LYS HB3 . 52990 1 80 . 1 . 1 8 8 LYS HG3 H 1 1.291 0.001 . 2 . . . . . 8 LYS HG3 . 52990 1 81 . 1 . 1 8 8 LYS HD2 H 1 1.668 0.008 . 2 . . . . . 8 LYS HD2 . 52990 1 82 . 1 . 1 8 8 LYS HE2 H 1 3.021 0.001 . 2 . . . . . 8 LYS HE2 . 52990 1 83 . 1 . 1 8 8 LYS CA C 13 54.710 0.000 . 1 . . . . . 8 LYS CA . 52990 1 84 . 1 . 1 8 8 LYS CB C 13 35.383 0.004 . 1 . . . . . 8 LYS CB . 52990 1 85 . 1 . 1 8 8 LYS CG C 13 23.725 0.000 . 1 . . . . . 8 LYS CG . 52990 1 86 . 1 . 1 8 8 LYS CD C 13 29.075 0.000 . 1 . . . . . 8 LYS CD . 52990 1 87 . 1 . 1 8 8 LYS CE C 13 42.277 0.000 . 1 . . . . . 8 LYS CE . 52990 1 88 . 1 . 1 8 8 LYS N N 15 117.955 0.000 . 1 . . . . . 8 LYS N . 52990 1 89 . 1 . 1 9 9 F7W H H 1 8.724 0.001 . 1 . . . . . 9 F7W H . 52990 1 90 . 1 . 1 9 9 F7W HA H 1 4.976 0.002 . 1 . . . . . 9 F7W HA . 52990 1 91 . 1 . 1 9 9 F7W HB2 H 1 3.166 0.001 . 2 . . . . . 9 F7W HB2 . 52990 1 92 . 1 . 1 9 9 F7W HB3 H 1 2.749 0.004 . 2 . . . . . 9 F7W HB3 . 52990 1 93 . 1 . 1 9 9 F7W HD1 H 1 7.110 0.001 . 1 . . . . . 9 F7W HD1 . 52990 1 94 . 1 . 1 9 9 F7W HE1 H 1 10.153 0.001 . 1 . . . . . 9 F7W HE1 . 52990 1 95 . 1 . 1 9 9 F7W HE3 H 1 6.650 0.002 . 1 . . . . . 9 F7W HE3 . 52990 1 96 . 1 . 1 9 9 F7W HZ3 H 1 6.883 0.001 . 1 . . . . . 9 F7W HZ3 . 52990 1 97 . 1 . 1 9 9 F7W HH2 H 1 6.878 0.000 . 1 . . . . . 9 F7W HH2 . 52990 1 98 . 1 . 1 9 9 F7W CA C 13 57.244 0.000 . 1 . . . . . 9 F7W CA . 52990 1 99 . 1 . 1 9 9 F7W CB C 13 29.586 0.007 . 1 . . . . . 9 F7W CB . 52990 1 100 . 1 . 1 9 9 F7W CD1 C 13 126.010 0.000 . 1 . . . . . 9 F7W CD1 . 52990 1 101 . 1 . 1 9 9 F7W CE3 C 13 113.375 0.000 . 1 . . . . . 9 F7W CE3 . 52990 1 102 . 1 . 1 9 9 F7W CH2 C 13 106.536 0.000 . 1 . . . . . 9 F7W CH2 . 52990 1 103 . 1 . 1 9 9 F7W N N 15 125.462 0.000 . 1 . . . . . 9 F7W N . 52990 1 104 . 1 . 1 9 9 F7W NE1 N 15 123.697 0.000 . 1 . . . . . 9 F7W NE1 . 52990 1 105 . 1 . 1 10 10 THR H H 1 9.607 0.003 . 1 . . . . . 10 THR H . 52990 1 106 . 1 . 1 10 10 THR HA H 1 4.829 0.001 . 1 . . . . . 10 THR HA . 52990 1 107 . 1 . 1 10 10 THR HB H 1 3.977 0.000 . 1 . . . . . 10 THR HB . 52990 1 108 . 1 . 1 10 10 THR HG21 H 1 1.157 0.001 . 1 . . . . . 10 THR HG2 . 52990 1 109 . 1 . 1 10 10 THR HG22 H 1 1.157 0.001 . 1 . . . . . 10 THR HG2 . 52990 1 110 . 1 . 1 10 10 THR HG23 H 1 1.157 0.001 . 1 . . . . . 10 THR HG2 . 52990 1 111 . 1 . 1 10 10 THR CB C 13 72.106 0.000 . 1 . . . . . 10 THR CB . 52990 1 112 . 1 . 1 10 10 THR CG2 C 13 20.643 0.000 . 1 . . . . . 10 THR CG2 . 52990 1 113 . 1 . 1 10 10 THR N N 15 122.589 0.000 . 1 . . . . . 10 THR N . 52990 1 114 . 1 . 1 11 11 TRP H H 1 8.875 0.001 . 1 . . . . . 11 TRP H . 52990 1 115 . 1 . 1 11 11 TRP HA H 1 4.163 0.001 . 1 . . . . . 11 TRP HA . 52990 1 116 . 1 . 1 11 11 TRP HB2 H 1 2.707 0.000 . 2 . . . . . 11 TRP HB2 . 52990 1 117 . 1 . 1 11 11 TRP HB3 H 1 1.983 0.002 . 2 . . . . . 11 TRP HB3 . 52990 1 118 . 1 . 1 11 11 TRP HD1 H 1 6.780 0.002 . 1 . . . . . 11 TRP HD1 . 52990 1 119 . 1 . 1 11 11 TRP HE1 H 1 9.986 0.001 . 1 . . . . . 11 TRP HE1 . 52990 1 120 . 1 . 1 11 11 TRP HE3 H 1 5.359 0.003 . 1 . . . . . 11 TRP HE3 . 52990 1 121 . 1 . 1 11 11 TRP HZ2 H 1 7.381 0.002 . 1 . . . . . 11 TRP HZ2 . 52990 1 122 . 1 . 1 11 11 TRP HZ3 H 1 6.607 0.001 . 1 . . . . . 11 TRP HZ3 . 52990 1 123 . 1 . 1 11 11 TRP HH2 H 1 7.094 0.002 . 1 . . . . . 11 TRP HH2 . 52990 1 124 . 1 . 1 11 11 TRP CA C 13 57.041 0.000 . 1 . . . . . 11 TRP CA . 52990 1 125 . 1 . 1 11 11 TRP CB C 13 28.513 0.002 . 1 . . . . . 11 TRP CB . 52990 1 126 . 1 . 1 11 11 TRP CD1 C 13 125.163 0.000 . 1 . . . . . 11 TRP CD1 . 52990 1 127 . 1 . 1 11 11 TRP CE3 C 13 118.139 0.000 . 1 . . . . . 11 TRP CE3 . 52990 1 128 . 1 . 1 11 11 TRP CZ2 C 13 111.978 0.000 . 1 . . . . . 11 TRP CZ2 . 52990 1 129 . 1 . 1 11 11 TRP CZ3 C 13 117.801 0.000 . 1 . . . . . 11 TRP CZ3 . 52990 1 130 . 1 . 1 11 11 TRP CH2 C 13 121.342 0.000 . 1 . . . . . 11 TRP CH2 . 52990 1 131 . 1 . 1 11 11 TRP N N 15 128.973 0.000 . 1 . . . . . 11 TRP N . 52990 1 132 . 1 . 1 11 11 TRP NE1 N 15 129.916 0.000 . 1 . . . . . 11 TRP NE1 . 52990 1 133 . 1 . 1 12 12 LYS H H 1 7.576 0.001 . 1 . . . . . 12 LYS H . 52990 1 134 . 1 . 1 12 12 LYS HA H 1 4.103 0.015 . 1 . . . . . 12 LYS HA . 52990 1 135 . 1 . 1 12 12 LYS HB2 H 1 1.444 0.001 . 2 . . . . . 12 LYS HB2 . 52990 1 136 . 1 . 1 12 12 LYS HB3 H 1 1.317 0.000 . 2 . . . . . 12 LYS HB3 . 52990 1 137 . 1 . 1 12 12 LYS HG2 H 1 1.176 0.000 . 2 . . . . . 12 LYS HG2 . 52990 1 138 . 1 . 1 12 12 LYS HG3 H 1 1.098 0.000 . 2 . . . . . 12 LYS HG3 . 52990 1 139 . 1 . 1 12 12 LYS HD2 H 1 1.488 0.004 . 2 . . . . . 12 LYS HD2 . 52990 1 140 . 1 . 1 12 12 LYS HE2 H 1 2.814 0.000 . 2 . . . . . 12 LYS HE2 . 52990 1 141 . 1 . 1 12 12 LYS CA C 13 54.353 0.000 . 1 . . . . . 12 LYS CA . 52990 1 142 . 1 . 1 12 12 LYS CB C 13 33.549 0.004 . 1 . . . . . 12 LYS CB . 52990 1 143 . 1 . 1 12 12 LYS CG C 13 24.331 0.003 . 1 . . . . . 12 LYS CG . 52990 1 144 . 1 . 1 12 12 LYS CD C 13 28.754 0.000 . 1 . . . . . 12 LYS CD . 52990 1 145 . 1 . 1 12 12 LYS CE C 13 41.985 0.000 . 1 . . . . . 12 LYS CE . 52990 1 146 . 1 . 1 12 12 LYS N N 15 128.626 0.000 . 1 . . . . . 12 LYS N . 52990 1 147 . 1 . 1 13 13 NH2 HN1 H 1 7.317 0.000 . 2 . . . . . 13 NH2 H1 . 52990 1 148 . 1 . 1 13 13 NH2 HN2 H 1 6.643 0.000 . 2 . . . . . 13 NH2 H2 . 52990 1 149 . 1 . 1 13 13 NH2 N N 15 109.830 0.009 . 1 . . . . . 13 NH2 N . 52990 1 stop_ save_