data_52986 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52986 _Entry.Title ; Trpzip2 with Trp9 substituted for 4-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 . . . . 52986 2 Mario Schubert . . . . 52986 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52986 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 52986 '15N chemical shifts' 17 52986 '1H chemical shifts' 86 52986 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 . 52986 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' 52986 BMRB 52987 'Trpzip2 with Trp4 substituted for 7-fluoro-Trp' 52986 BMRB 52988 'Trpzip2 with Trp4 substituted for 6-fluoro-Trp' 52986 BMRB 52989 'Trpzip2 with Trp4 substituted for 5-fluoro-Trp' 52986 BMRB 52990 'Trpzip2 with Trp9 substituted for 7-fluoro-Trp' 52986 BMRB 52991 'Trpzip2 with Trp9 substituted for 6-fluoro-Trp' 52986 BMRB 52992 'Trpzip2 with Trp9 substituted for 5-fluoro-Trp' 52986 BMRB 52993 Trpzip2 52986 BMRB 52994 'Random coil chemical shifts of 4-fluoro-L-tryptophan' 52986 BMRB 52995 'Random coil chemical shifts of 7-fluoro-L-tryptophan' 52986 BMRB 52996 'Random coil chemical shifts of 6-fluoro-L-tryptophan' 52986 BMRB 52997 'Random coil chemical shifts of 5-fluoro-L-tryptophan' 52986 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52986 _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. . . . 52986 1 2 Ferhat Mutlu F. . . . 52986 1 3 Dominik Ebert D. . . . 52986 1 4 Marceline Noutio M. . . . 52986 1 5 Joachim Heberle J. . . . 52986 1 6 Mario Schubert M. . . . 52986 1 7 Beate Koksch B. . . . 52986 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52986 _Assembly.ID 1 _Assembly.Name 'Trpzip2 with Trp9 substituted for 4-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 . . . 52986 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52986 _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 '4FW 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 . 52986 1 2 . TRP . 52986 1 3 . THR . 52986 1 4 . TRP . 52986 1 5 . GLU . 52986 1 6 . ASN . 52986 1 7 . GLY . 52986 1 8 . LYS . 52986 1 9 . 4FW . 52986 1 10 . THR . 52986 1 11 . TRP . 52986 1 12 . LYS . 52986 1 13 . NH2 . 52986 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 52986 1 . TRP 2 2 52986 1 . THR 3 3 52986 1 . TRP 4 4 52986 1 . GLU 5 5 52986 1 . ASN 6 6 52986 1 . GLY 7 7 52986 1 . LYS 8 8 52986 1 . 4FW 9 9 52986 1 . THR 10 10 52986 1 . TRP 11 11 52986 1 . LYS 12 12 52986 1 . NH2 13 13 52986 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 52986 _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' . . . . . . . . . . . . . . . . . . . . . . 52986 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 52986 _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' . . . . . . . . . . . . . . . . 52986 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4FW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4FW _Chem_comp.Entry_ID 52986 _Chem_comp.ID 4FW _Chem_comp.Provenance PDB _Chem_comp.Name 4-FLUOROTRYPTOPHANE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 4FW _Chem_comp.PDB_code 4FW _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 4FW _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/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 DEBQMEYEKKWIKC-QMMMGPOBSA-N InChIKey InChI 1.03 52986 4FW InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1 InChI InChI 1.03 52986 4FW N[C@@H](Cc1c[nH]c2cccc(F)c12)C(O)=O SMILES_CANONICAL CACTVS 3.341 52986 4FW N[CH](Cc1c[nH]c2cccc(F)c12)C(O)=O SMILES CACTVS 3.341 52986 4FW O=C(O)C(N)Cc2c1c(F)cccc1nc2 SMILES ACDLabs 10.04 52986 4FW c1cc2c(c(c1)F)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52986 4FW c1cc2c(c(c1)F)c(c[nH]2)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52986 4FW 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-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52986 4FW 4-fluoro-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 52986 4FW 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 . . . . 27.775 . 22.450 . 36.643 . -1.972 4.066 5.988 1 . 52986 4FW CA CA CA CA . C . . S 0 . . . 1 N N . . . . 28.244 . 22.494 . 35.269 . -1.276 2.864 5.603 2 . 52986 4FW CB CB CB CB . C . . N 0 . . . 1 N N . . . . 27.069 . 22.735 . 34.339 . -2.149 1.616 5.876 3 . 52986 4FW CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 26.321 . 21.504 . 33.994 . -1.381 0.363 6.020 4 . 52986 4FW CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 26.749 . 20.483 . 33.086 . -0.849 -0.173 7.227 5 . 52986 4FW CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 25.684 . 19.572 . 32.950 . -0.201 -1.365 6.895 6 . 52986 4FW CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 Y N . . . . 27.940 . 20.242 . 32.381 . -0.858 0.243 8.573 7 . 52986 4FW CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 25.053 . 21.177 . 34.369 . -1.050 -0.498 4.999 8 . 52986 4FW NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 Y N . . . . 24.658 . 20.022 . 33.740 . -0.339 -1.537 5.536 9 . 52986 4FW CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 Y N . . . . 25.763 . 18.446 . 32.124 . 0.443 -2.164 7.847 10 . 52986 4FW CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 Y N . . . . 28.017 . 19.128 . 31.560 . -0.218 -0.547 9.535 11 . 52986 4FW F F F F . F . . N 0 . . . 1 N N . . . . 28.982 . 21.064 . 32.475 . -1.465 1.379 8.941 12 . 52986 4FW CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 Y N . . . . 26.931 . 18.239 . 31.440 . 0.421 -1.732 9.176 13 . 52986 4FW C C C C . C . . N 0 . . . 1 N N . . . . 29.320 . 23.558 . 35.035 . -0.845 2.921 4.145 14 . 52986 4FW O O O O . O . . N 0 . . . 1 N N . . . . 30.348 . 23.283 . 34.421 . -1.509 3.475 3.275 15 . 52986 4FW OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 0.338 2.319 3.877 16 . 52986 4FW H H H 1HN . H . . N 0 . . . 1 N N . . . . 27.213 . 23.256 . 36.829 . -2.270 4.707 5.272 17 . 52986 4FW H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 28.559 . 22.440 . 37.263 . -1.969 4.344 6.955 18 . 52986 4FW HA HA HA HA . H . . N 0 . . . 1 N N . . . . 28.710 . 21.521 . 35.056 . -0.361 2.835 6.205 19 . 52986 4FW HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 27.476 . 23.140 . 33.401 . -2.751 1.791 6.791 20 . 52986 4FW HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 26.375 . 23.428 . 34.838 . -2.910 1.533 5.072 21 . 52986 4FW HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 24.447 . 21.744 . 35.060 . -1.257 -0.466 3.938 22 . 52986 4FW HE1 HE1 HE1 HNE . H . . N 0 . . . 1 N N . . . . 23.766 . 19.581 . 33.842 . 0.032 -2.317 5.012 23 . 52986 4FW HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . 24.931 . 17.763 . 32.029 . 0.941 -3.087 7.568 24 . 52986 4FW HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 N N . . . . 28.923 . 18.939 . 31.004 . -0.221 -0.231 10.575 25 . 52986 4FW HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 N N . . . . 27.021 . 17.377 . 30.796 . 0.912 -2.329 9.940 26 . 52986 4FW HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.668 . 0.660 . -0.145 . 0.619 2.361 2.939 27 . 52986 4FW 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 N N 1 . 52986 4FW 2 . SING N H N N 2 . 52986 4FW 3 . SING N H2 N N 3 . 52986 4FW 4 . SING CA CB N N 4 . 52986 4FW 5 . SING CA C N N 5 . 52986 4FW 6 . SING CA HA N N 6 . 52986 4FW 7 . SING CB CG N N 7 . 52986 4FW 8 . SING CB HB2 N N 8 . 52986 4FW 9 . SING CB HB3 N N 9 . 52986 4FW 10 . SING CG CD2 Y N 10 . 52986 4FW 11 . DOUB CG CD1 Y N 11 . 52986 4FW 12 . DOUB CD2 CE2 Y N 12 . 52986 4FW 13 . SING CD2 CE3 Y N 13 . 52986 4FW 14 . SING CE2 NE1 Y N 14 . 52986 4FW 15 . SING CE2 CZ2 Y N 15 . 52986 4FW 16 . DOUB CE3 CZ3 Y N 16 . 52986 4FW 17 . SING CE3 F N N 17 . 52986 4FW 18 . SING CD1 NE1 Y N 18 . 52986 4FW 19 . SING CD1 HD1 N N 19 . 52986 4FW 20 . SING NE1 HE1 N N 20 . 52986 4FW 21 . DOUB CZ2 CH2 Y N 21 . 52986 4FW 22 . SING CZ2 HZ2 N N 22 . 52986 4FW 23 . SING CZ3 CH2 Y N 23 . 52986 4FW 24 . SING CZ3 HZ3 N N 24 . 52986 4FW 25 . SING CH2 HH2 N N 25 . 52986 4FW 26 . DOUB C O N N 26 . 52986 4FW 27 . SING C OXT N N 27 . 52986 4FW 28 . SING OXT HXT N N 28 . 52986 4FW stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 52986 _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 52986 NH2 N SMILES ACDLabs 10.04 52986 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 52986 NH2 [NH2] SMILES CACTVS 3.341 52986 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 52986 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 52986 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52986 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 52986 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 . 52986 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 52986 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 52986 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 . 52986 NH2 2 . SING N HN2 N N 2 . 52986 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52986 _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 . . . . 52986 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 52986 _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 52986 1 pH 3.5 . pH 52986 1 pressure 1 . atm 52986 1 temperature 300 . K 52986 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52986 _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' . 52986 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 52986 _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 52986 _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 . . . . . . . . . . . . . . . . . 52986 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52986 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52986 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52986 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52986 1 6 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52986 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52986 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 52986 _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 . . . . . 52986 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52986 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52986 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 52986 _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' . . . 52986 1 2 '2D 1H-15N HSQC' . . . 52986 1 3 '2D 1H-13C HSQC aliphatic' . . . 52986 1 4 '2D 1H-13C HSQC aromatic' . . . 52986 1 5 '2D 1H-1H TOCSY' . . . 52986 1 6 '2D 1H-1H COSY' . . . 52986 1 7 '2D 1H-1H NOESY' . . . 52986 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 . . 52986 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 3.626 0.002 . 1 . . . . . 1 SER HA . 52986 1 2 . 1 . 1 1 1 SER HB3 H 1 3.833 0.000 . 2 . . . . . 1 SER HB3 . 52986 1 3 . 1 . 1 1 1 SER CA C 13 57.345 0.000 . 1 . . . . . 1 SER CA . 52986 1 4 . 1 . 1 1 1 SER CB C 13 62.522 0.000 . 1 . . . . . 1 SER CB . 52986 1 5 . 1 . 1 2 2 TRP H H 1 8.915 0.001 . 1 . . . . . 2 TRP H . 52986 1 6 . 1 . 1 2 2 TRP HA H 1 5.289 0.002 . 1 . . . . . 2 TRP HA . 52986 1 7 . 1 . 1 2 2 TRP HB2 H 1 3.453 0.002 . 2 . . . . . 2 TRP HB2 . 52986 1 8 . 1 . 1 2 2 TRP HB3 H 1 3.118 0.002 . 2 . . . . . 2 TRP HB3 . 52986 1 9 . 1 . 1 2 2 TRP HD1 H 1 7.453 0.002 . 1 . . . . . 2 TRP HD1 . 52986 1 10 . 1 . 1 2 2 TRP HE1 H 1 10.305 0.001 . 1 . . . . . 2 TRP HE1 . 52986 1 11 . 1 . 1 2 2 TRP HE3 H 1 7.607 0.002 . 1 . . . . . 2 TRP HE3 . 52986 1 12 . 1 . 1 2 2 TRP HZ2 H 1 7.433 0.005 . 1 . . . . . 2 TRP HZ2 . 52986 1 13 . 1 . 1 2 2 TRP HZ3 H 1 7.248 0.001 . 1 . . . . . 2 TRP HZ3 . 52986 1 14 . 1 . 1 2 2 TRP HH2 H 1 7.310 0.001 . 1 . . . . . 2 TRP HH2 . 52986 1 15 . 1 . 1 2 2 TRP CA C 13 57.320 0.000 . 1 . . . . . 2 TRP CA . 52986 1 16 . 1 . 1 2 2 TRP CB C 13 30.034 0.001 . 1 . . . . . 2 TRP CB . 52986 1 17 . 1 . 1 2 2 TRP CD1 C 13 127.767 0.000 . 1 . . . . . 2 TRP CD1 . 52986 1 18 . 1 . 1 2 2 TRP CE3 C 13 120.349 0.000 . 1 . . . . . 2 TRP CE3 . 52986 1 19 . 1 . 1 2 2 TRP CZ2 C 13 115.166 0.000 . 1 . . . . . 2 TRP CZ2 . 52986 1 20 . 1 . 1 2 2 TRP CZ3 C 13 122.697 0.000 . 1 . . . . . 2 TRP CZ3 . 52986 1 21 . 1 . 1 2 2 TRP CH2 C 13 124.894 0.000 . 1 . . . . . 2 TRP CH2 . 52986 1 22 . 1 . 1 2 2 TRP N N 15 123.595 0.000 . 1 . . . . . 2 TRP N . 52986 1 23 . 1 . 1 2 2 TRP NE1 N 15 129.859 0.000 . 1 . . . . . 2 TRP NE1 . 52986 1 24 . 1 . 1 3 3 THR H H 1 9.698 0.001 . 1 . . . . . 3 THR H . 52986 1 25 . 1 . 1 3 3 THR HA H 1 4.898 0.003 . 1 . . . . . 3 THR HA . 52986 1 26 . 1 . 1 3 3 THR HB H 1 3.933 0.001 . 1 . . . . . 3 THR HB . 52986 1 27 . 1 . 1 3 3 THR HG21 H 1 1.169 0.002 . 1 . . . . . 3 THR HG2 . 52986 1 28 . 1 . 1 3 3 THR HG22 H 1 1.169 0.002 . 1 . . . . . 3 THR HG2 . 52986 1 29 . 1 . 1 3 3 THR HG23 H 1 1.169 0.002 . 1 . . . . . 3 THR HG2 . 52986 1 30 . 1 . 1 3 3 THR CA C 13 61.322 0.000 . 1 . . . . . 3 THR CA . 52986 1 31 . 1 . 1 3 3 THR CB C 13 71.947 0.000 . 1 . . . . . 3 THR CB . 52986 1 32 . 1 . 1 3 3 THR CG2 C 13 21.133 0.000 . 1 . . . . . 3 THR CG2 . 52986 1 33 . 1 . 1 3 3 THR N N 15 120.748 0.000 . 1 . . . . . 3 THR N . 52986 1 34 . 1 . 1 4 4 TRP H H 1 8.963 0.001 . 1 . . . . . 4 TRP H . 52986 1 35 . 1 . 1 4 4 TRP HA H 1 4.544 0.003 . 1 . . . . . 4 TRP HA . 52986 1 36 . 1 . 1 4 4 TRP HB2 H 1 2.904 0.001 . 2 . . . . . 4 TRP HB2 . 52986 1 37 . 1 . 1 4 4 TRP HB3 H 1 1.932 0.001 . 2 . . . . . 4 TRP HB3 . 52986 1 38 . 1 . 1 4 4 TRP HD1 H 1 6.705 0.009 . 1 . . . . . 4 TRP HD1 . 52986 1 39 . 1 . 1 4 4 TRP HE1 H 1 9.837 0.000 . 1 . . . . . 4 TRP HE1 . 52986 1 40 . 1 . 1 4 4 TRP HE3 H 1 5.483 0.003 . 1 . . . . . 4 TRP HE3 . 52986 1 41 . 1 . 1 4 4 TRP HZ2 H 1 7.226 0.001 . 1 . . . . . 4 TRP HZ2 . 52986 1 42 . 1 . 1 4 4 TRP HZ3 H 1 6.404 0.003 . 1 . . . . . 4 TRP HZ3 . 52986 1 43 . 1 . 1 4 4 TRP HH2 H 1 6.934 0.003 . 1 . . . . . 4 TRP HH2 . 52986 1 44 . 1 . 1 4 4 TRP CA C 13 56.924 0.000 . 1 . . . . . 4 TRP CA . 52986 1 45 . 1 . 1 4 4 TRP CB C 13 28.334 0.001 . 1 . . . . . 4 TRP CB . 52986 1 46 . 1 . 1 4 4 TRP CD1 C 13 127.127 0.000 . 1 . . . . . 4 TRP CD1 . 52986 1 47 . 1 . 1 4 4 TRP CE3 C 13 119.907 0.000 . 1 . . . . . 4 TRP CE3 . 52986 1 48 . 1 . 1 4 4 TRP CZ2 C 13 113.574 0.000 . 1 . . . . . 4 TRP CZ2 . 52986 1 49 . 1 . 1 4 4 TRP CZ3 C 13 121.302 0.000 . 1 . . . . . 4 TRP CZ3 . 52986 1 50 . 1 . 1 4 4 TRP CH2 C 13 124.803 0.000 . 1 . . . . . 4 TRP CH2 . 52986 1 51 . 1 . 1 4 4 TRP N N 15 130.067 0.000 . 1 . . . . . 4 TRP N . 52986 1 52 . 1 . 1 4 4 TRP NE1 N 15 127.953 0.000 . 1 . . . . . 4 TRP NE1 . 52986 1 53 . 1 . 1 5 5 GLU H H 1 8.371 0.001 . 1 . . . . . 5 GLU H . 52986 1 54 . 1 . 1 5 5 GLU HA H 1 4.333 0.001 . 1 . . . . . 5 GLU HA . 52986 1 55 . 1 . 1 5 5 GLU HB2 H 1 1.926 0.001 . 2 . . . . . 5 GLU HB2 . 52986 1 56 . 1 . 1 5 5 GLU HB3 H 1 1.780 0.002 . 2 . . . . . 5 GLU HB3 . 52986 1 57 . 1 . 1 5 5 GLU HG2 H 1 2.235 0.002 . 2 . . . . . 5 GLU HG2 . 52986 1 58 . 1 . 1 5 5 GLU HG3 H 1 2.191 0.003 . 2 . . . . . 5 GLU HG3 . 52986 1 59 . 1 . 1 5 5 GLU CA C 13 54.999 0.000 . 1 . . . . . 5 GLU CA . 52986 1 60 . 1 . 1 5 5 GLU CB C 13 31.376 0.007 . 1 . . . . . 5 GLU CB . 52986 1 61 . 1 . 1 5 5 GLU CG C 13 33.441 0.000 . 1 . . . . . 5 GLU CG . 52986 1 62 . 1 . 1 5 5 GLU N N 15 127.867 0.000 . 1 . . . . . 5 GLU N . 52986 1 63 . 1 . 1 6 6 ASN H H 1 9.031 0.001 . 1 . . . . . 6 ASN H . 52986 1 64 . 1 . 1 6 6 ASN HA H 1 4.118 0.001 . 1 . . . . . 6 ASN HA . 52986 1 65 . 1 . 1 6 6 ASN HB2 H 1 2.865 0.001 . 2 . . . . . 6 ASN HB2 . 52986 1 66 . 1 . 1 6 6 ASN HB3 H 1 2.592 0.002 . 2 . . . . . 6 ASN HB3 . 52986 1 67 . 1 . 1 6 6 ASN HD21 H 1 7.557 0.001 . 2 . . . . . 6 ASN HD21 . 52986 1 68 . 1 . 1 6 6 ASN HD22 H 1 6.864 0.003 . 2 . . . . . 6 ASN HD22 . 52986 1 69 . 1 . 1 6 6 ASN CA C 13 53.970 0.000 . 1 . . . . . 6 ASN CA . 52986 1 70 . 1 . 1 6 6 ASN CB C 13 37.464 0.001 . 1 . . . . . 6 ASN CB . 52986 1 71 . 1 . 1 6 6 ASN N N 15 121.904 0.000 . 1 . . . . . 6 ASN N . 52986 1 72 . 1 . 1 6 6 ASN ND2 N 15 113.256 0.013 . 1 . . . . . 6 ASN ND2 . 52986 1 73 . 1 . 1 7 7 GLY H H 1 7.270 0.001 . 1 . . . . . 7 GLY H . 52986 1 74 . 1 . 1 7 7 GLY HA2 H 1 3.744 0.003 . 2 . . . . . 7 GLY HA2 . 52986 1 75 . 1 . 1 7 7 GLY HA3 H 1 3.129 0.002 . 2 . . . . . 7 GLY HA3 . 52986 1 76 . 1 . 1 7 7 GLY CA C 13 45.880 0.001 . 1 . . . . . 7 GLY CA . 52986 1 77 . 1 . 1 7 7 GLY N N 15 101.525 0.000 . 1 . . . . . 7 GLY N . 52986 1 78 . 1 . 1 8 8 LYS H H 1 6.614 0.001 . 1 . . . . . 8 LYS H . 52986 1 79 . 1 . 1 8 8 LYS HA H 1 4.085 0.004 . 1 . . . . . 8 LYS HA . 52986 1 80 . 1 . 1 8 8 LYS HB2 H 1 1.650 0.003 . 2 . . . . . 8 LYS HB2 . 52986 1 81 . 1 . 1 8 8 LYS HB3 H 1 1.548 0.002 . 2 . . . . . 8 LYS HB3 . 52986 1 82 . 1 . 1 8 8 LYS HG2 H 1 1.220 0.002 . 2 . . . . . 8 LYS HG2 . 52986 1 83 . 1 . 1 8 8 LYS HG3 H 1 1.139 0.003 . 2 . . . . . 8 LYS HG3 . 52986 1 84 . 1 . 1 8 8 LYS HD3 H 1 1.616 0.001 . 2 . . . . . 8 LYS HD3 . 52986 1 85 . 1 . 1 8 8 LYS HE3 H 1 2.983 0.002 . 2 . . . . . 8 LYS HE3 . 52986 1 86 . 1 . 1 8 8 LYS CA C 13 54.546 0.000 . 1 . . . . . 8 LYS CA . 52986 1 87 . 1 . 1 8 8 LYS CB C 13 35.649 0.001 . 1 . . . . . 8 LYS CB . 52986 1 88 . 1 . 1 8 8 LYS CG C 13 23.365 0.001 . 1 . . . . . 8 LYS CG . 52986 1 89 . 1 . 1 8 8 LYS CD C 13 29.227 0.000 . 1 . . . . . 8 LYS CD . 52986 1 90 . 1 . 1 8 8 LYS CE C 13 42.254 0.000 . 1 . . . . . 8 LYS CE . 52986 1 91 . 1 . 1 8 8 LYS N N 15 116.948 0.000 . 1 . . . . . 8 LYS N . 52986 1 92 . 1 . 1 9 9 4FW H H 1 8.426 0.001 . 1 . . . . . 9 4FW H . 52986 1 93 . 1 . 1 9 9 4FW HA H 1 4.937 0.004 . 1 . . . . . 9 4FW HA . 52986 1 94 . 1 . 1 9 9 4FW HB2 H 1 3.386 0.001 . 2 . . . . . 9 4FW HB2 . 52986 1 95 . 1 . 1 9 9 4FW HB3 H 1 3.011 0.002 . 2 . . . . . 9 4FW HB3 . 52986 1 96 . 1 . 1 9 9 4FW HD1 H 1 7.281 0.002 . 1 . . . . . 9 4FW HD1 . 52986 1 97 . 1 . 1 9 9 4FW HE1 H 1 10.219 0.000 . 1 . . . . . 9 4FW HE1 . 52986 1 98 . 1 . 1 9 9 4FW HZ2 H 1 7.054 0.003 . 1 . . . . . 9 4FW HZ2 . 52986 1 99 . 1 . 1 9 9 4FW HZ3 H 1 6.877 0.002 . 1 . . . . . 9 4FW HZ3 . 52986 1 100 . 1 . 1 9 9 4FW HH2 H 1 7.103 0.001 . 1 . . . . . 9 4FW HH2 . 52986 1 101 . 1 . 1 9 9 4FW CA C 13 59.071 0.000 . 1 . . . . . 9 4FW CA . 52986 1 102 . 1 . 1 9 9 4FW CB C 13 30.578 0.002 . 1 . . . . . 9 4FW CB . 52986 1 103 . 1 . 1 9 9 4FW CD1 C 13 128.086 0.000 . 1 . . . . . 9 4FW CD1 . 52986 1 104 . 1 . 1 9 9 4FW CZ2 C 13 111.510 0.000 . 1 . . . . . 9 4FW CZ2 . 52986 1 105 . 1 . 1 9 9 4FW CZ3 C 13 106.920 0.000 . 1 . . . . . 9 4FW CZ3 . 52986 1 106 . 1 . 1 9 9 4FW CH2 C 13 125.196 0.000 . 1 . . . . . 9 4FW CH2 . 52986 1 107 . 1 . 1 9 9 4FW N N 15 122.964 0.000 . 1 . . . . . 9 4FW N . 52986 1 108 . 1 . 1 9 9 4FW NE1 N 15 132.231 0.000 . 1 . . . . . 9 4FW NE1 . 52986 1 109 . 1 . 1 10 10 THR H H 1 9.492 0.001 . 1 . . . . . 10 THR H . 52986 1 110 . 1 . 1 10 10 THR HA H 1 4.889 0.002 . 1 . . . . . 10 THR HA . 52986 1 111 . 1 . 1 10 10 THR HB H 1 4.179 0.009 . 1 . . . . . 10 THR HB . 52986 1 112 . 1 . 1 10 10 THR HG21 H 1 1.203 0.002 . 1 . . . . . 10 THR HG2 . 52986 1 113 . 1 . 1 10 10 THR HG22 H 1 1.203 0.002 . 1 . . . . . 10 THR HG2 . 52986 1 114 . 1 . 1 10 10 THR HG23 H 1 1.203 0.002 . 1 . . . . . 10 THR HG2 . 52986 1 115 . 1 . 1 10 10 THR CA C 13 62.077 0.000 . 1 . . . . . 10 THR CA . 52986 1 116 . 1 . 1 10 10 THR CB C 13 71.768 0.000 . 1 . . . . . 10 THR CB . 52986 1 117 . 1 . 1 10 10 THR CG2 C 13 20.974 0.000 . 1 . . . . . 10 THR CG2 . 52986 1 118 . 1 . 1 10 10 THR N N 15 122.091 0.000 . 1 . . . . . 10 THR N . 52986 1 119 . 1 . 1 11 11 TRP H H 1 9.069 0.001 . 1 . . . . . 11 TRP H . 52986 1 120 . 1 . 1 11 11 TRP HA H 1 4.311 0.003 . 1 . . . . . 11 TRP HA . 52986 1 121 . 1 . 1 11 11 TRP HB2 H 1 2.756 0.001 . 2 . . . . . 11 TRP HB2 . 52986 1 122 . 1 . 1 11 11 TRP HB3 H 1 2.046 0.001 . 2 . . . . . 11 TRP HB3 . 52986 1 123 . 1 . 1 11 11 TRP HD1 H 1 6.810 0.002 . 1 . . . . . 11 TRP HD1 . 52986 1 124 . 1 . 1 11 11 TRP HE1 H 1 10.007 0.000 . 1 . . . . . 11 TRP HE1 . 52986 1 125 . 1 . 1 11 11 TRP HE3 H 1 5.300 0.002 . 1 . . . . . 11 TRP HE3 . 52986 1 126 . 1 . 1 11 11 TRP HZ2 H 1 7.399 0.002 . 1 . . . . . 11 TRP HZ2 . 52986 1 127 . 1 . 1 11 11 TRP HZ3 H 1 6.595 0.002 . 1 . . . . . 11 TRP HZ3 . 52986 1 128 . 1 . 1 11 11 TRP HH2 H 1 7.109 0.002 . 1 . . . . . 11 TRP HH2 . 52986 1 129 . 1 . 1 11 11 TRP CA C 13 56.944 0.000 . 1 . . . . . 11 TRP CA . 52986 1 130 . 1 . 1 11 11 TRP CB C 13 28.631 0.003 . 1 . . . . . 11 TRP CB . 52986 1 131 . 1 . 1 11 11 TRP CD1 C 13 127.784 0.000 . 1 . . . . . 11 TRP CD1 . 52986 1 132 . 1 . 1 11 11 TRP CE3 C 13 120.939 0.000 . 1 . . . . . 11 TRP CE3 . 52986 1 133 . 1 . 1 11 11 TRP CZ2 C 13 114.769 0.000 . 1 . . . . . 11 TRP CZ2 . 52986 1 134 . 1 . 1 11 11 TRP CZ3 C 13 120.351 0.000 . 1 . . . . . 11 TRP CZ3 . 52986 1 135 . 1 . 1 11 11 TRP CH2 C 13 123.990 0.000 . 1 . . . . . 11 TRP CH2 . 52986 1 136 . 1 . 1 11 11 TRP N N 15 129.226 0.000 . 1 . . . . . 11 TRP N . 52986 1 137 . 1 . 1 11 11 TRP NE1 N 15 129.948 0.000 . 1 . . . . . 11 TRP NE1 . 52986 1 138 . 1 . 1 12 12 LYS H H 1 7.579 0.001 . 1 . . . . . 12 LYS H . 52986 1 139 . 1 . 1 12 12 LYS HA H 1 4.146 0.002 . 1 . . . . . 12 LYS HA . 52986 1 140 . 1 . 1 12 12 LYS HB2 H 1 1.476 0.003 . 2 . . . . . 12 LYS HB2 . 52986 1 141 . 1 . 1 12 12 LYS HB3 H 1 1.370 0.002 . 2 . . . . . 12 LYS HB3 . 52986 1 142 . 1 . 1 12 12 LYS HG2 H 1 1.216 0.002 . 2 . . . . . 12 LYS HG2 . 52986 1 143 . 1 . 1 12 12 LYS HG3 H 1 1.148 0.002 . 2 . . . . . 12 LYS HG3 . 52986 1 144 . 1 . 1 12 12 LYS HD3 H 1 1.520 0.002 . 2 . . . . . 12 LYS HD3 . 52986 1 145 . 1 . 1 12 12 LYS HE3 H 1 2.829 0.001 . 2 . . . . . 12 LYS HE3 . 52986 1 146 . 1 . 1 12 12 LYS CA C 13 54.247 0.000 . 1 . . . . . 12 LYS CA . 52986 1 147 . 1 . 1 12 12 LYS CB C 13 33.702 0.002 . 1 . . . . . 12 LYS CB . 52986 1 148 . 1 . 1 12 12 LYS CG C 13 24.421 0.004 . 1 . . . . . 12 LYS CG . 52986 1 149 . 1 . 1 12 12 LYS CD C 13 28.810 0.000 . 1 . . . . . 12 LYS CD . 52986 1 150 . 1 . 1 12 12 LYS CE C 13 42.029 0.000 . 1 . . . . . 12 LYS CE . 52986 1 151 . 1 . 1 12 12 LYS N N 15 128.629 0.000 . 1 . . . . . 12 LYS N . 52986 1 152 . 1 . 1 13 13 NH2 HN1 H 1 7.359 0.001 . 2 . . . . . 13 NH2 H1 . 52986 1 153 . 1 . 1 13 13 NH2 HN2 H 1 6.651 0.002 . 2 . . . . . 13 NH2 H2 . 52986 1 154 . 1 . 1 13 13 NH2 N N 15 109.625 0.011 . 1 . . . . . 13 NH2 N . 52986 1 stop_ save_