data_36213 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36213 _Entry.Title ; Solution Structure of Bicyclic Peptide pb-13 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-22 _Entry.Accession_date 2018-10-22 _Entry.Last_release_date 2018-10-22 _Entry.Original_release_date 2018-10-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36213 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Yao H. . . . 36213 2 P. Lin P. . . . 36213 3 J. Zha J. . . . 36213 4 M. Zha M. . . . 36213 5 Y. Zhao Y. . . . 36213 6 C. Wu C. . . . 36213 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 36213 'bicyclic peptide' . 36213 'cystine bridge' . 36213 'proline rich' . 36213 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36213 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 36213 '15N chemical shifts' 17 36213 '1H chemical shifts' 121 36213 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 . . 2025-10-11 . original BMRB . 36213 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36214 'Solution Structure of Bicyclic Peptide pb-18' 36213 PDB 6IMG 'BMRB Entry Tracking System' 36213 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36213 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30770638 _Citation.DOI 10.1002/cbic.201800788 _Citation.Full_citation . _Citation.Title ; Ordered and Isomerically Stable Bicyclic Peptide Scaffolds Constrained through Cystine Bridges and Proline Turns. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem. _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume 20 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-4227 _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 1514 _Citation.Page_last 1518 _Citation.Year 2019 _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 Ping Lin P. . . . 36213 1 2 Hongwei Yao H. . . . 36213 1 3 Jun Zha J. . . . 36213 1 4 Yibing Zhao Y. . . . 36213 1 5 Chuanliu Wu C. . . . 36213 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36213 _Assembly.ID 1 _Assembly.Name (ACE)-GLY-CYS-PRO-CYS-ILE-TRP-PRO-GLU-LEU-CYS-PRO-TRP-ILE-ARG-SER-CYS-(NH2) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 1888.306 _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 entity_1 1 $entity_1 A A yes . . . . . . 36213 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide sing . 1 entity_1 1 CYS 3 3 SG . 1 entity_1 1 CYS 17 17 SG . . A 3 CYS SG . . A 17 CYS SG 36213 1 2 disulfide sing . 1 entity_1 1 CYS 5 5 SG . 1 entity_1 1 CYS 11 11 SG . . A 5 CYS SG . . A 11 CYS SG 36213 1 3 covalent sing . 1 entity_1 1 ACE 1 1 C . 1 entity_1 1 GLY 2 2 N . . A 1 ACE C . . A 2 GLY N 36213 1 4 covalent sing . 1 entity_1 1 CYS 17 17 C . 1 entity_1 1 NH2 18 18 N . . A 17 CYS C . . A 18 NH2 N 36213 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . CYS 3 3 HG A 3 CYS HG 36213 1 2 . 1 . CYS 17 17 HG A 17 CYS HG 36213 1 3 . 1 . CYS 5 5 HG A 5 CYS HG 36213 1 4 . 1 . CYS 11 11 HG A 11 CYS HG 36213 1 5 . 1 . GLY 2 2 H2 A 2 GLY H2 36213 1 6 . 1 . CYS 17 17 OXT A 17 CYS OXT 36213 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 ACE 1 . A 1 ACE . start . . 36213 1 . 1 1 10 LEU 10 . A 10 LEU . middle . . 36213 1 . 1 1 11 CYS 11 . A 11 CYS . middle . . 36213 1 . 1 1 12 PRO 12 . A 12 PRO . middle no . 36213 1 . 1 1 13 TRP 13 . A 13 TRP . middle . . 36213 1 . 1 1 14 ILE 14 . A 14 ILE . middle . . 36213 1 . 1 1 15 ARG 15 . A 15 ARG . middle . . 36213 1 . 1 1 16 SER 16 . A 16 SER . middle . . 36213 1 . 1 1 17 CYS 17 . A 17 CYS . middle . . 36213 1 . 1 1 18 NH2 18 . A 18 NH2 . end . . 36213 1 . 1 1 2 GLY 2 . A 2 GLY . middle no . 36213 1 . 1 1 3 CYS 3 . A 3 CYS . middle . . 36213 1 . 1 1 4 PRO 4 . A 4 PRO . middle no . 36213 1 . 1 1 5 CYS 5 . A 5 CYS . middle . . 36213 1 . 1 1 6 ILE 6 . A 6 ILE . middle . . 36213 1 . 1 1 7 TRP 7 . A 7 TRP . middle . . 36213 1 . 1 1 8 PRO 8 . A 8 PRO . middle no . 36213 1 . 1 1 9 GLU 9 . A 9 GLU . middle . . 36213 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36213 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name (ACE)-GLY-CYS-PRO-CYS-ILE-TRP-PRO-GLU-LEU-CYS-PRO-TRP-ILE-ARG-SER-CYS-(NH2) _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGCPCIWPELCPWIRSCX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1888.306 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ACE $chem_comp_ACE 36213 1 2 2 GLY . 36213 1 3 3 CYS . 36213 1 4 4 PRO . 36213 1 5 5 CYS . 36213 1 6 6 ILE . 36213 1 7 7 TRP . 36213 1 8 8 PRO . 36213 1 9 9 GLU . 36213 1 10 10 LEU . 36213 1 11 11 CYS . 36213 1 12 12 PRO . 36213 1 13 13 TRP . 36213 1 14 14 ILE . 36213 1 15 15 ARG . 36213 1 16 16 SER . 36213 1 17 17 CYS . 36213 1 18 18 NH2 $chem_comp_NH2 36213 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 36213 1 . GLY 2 2 36213 1 . CYS 3 3 36213 1 . PRO 4 4 36213 1 . CYS 5 5 36213 1 . ILE 6 6 36213 1 . TRP 7 7 36213 1 . PRO 8 8 36213 1 . GLU 9 9 36213 1 . LEU 10 10 36213 1 . CYS 11 11 36213 1 . PRO 12 12 36213 1 . TRP 13 13 36213 1 . ILE 14 14 36213 1 . ARG 15 15 36213 1 . SER 16 16 36213 1 . CYS 17 17 36213 1 . NH2 18 18 36213 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36213 _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 . 1977402 'no natural source' . 'Escherichia virus M13' . . . Viruses Loebvirae Inovirus . . . . . . . . . . . . . . 36213 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36213 _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' unidentified . . . . . . . . . . . . . . . 36213 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 36213 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site 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 CC=O SMILES CACTVS 3.341 36213 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 36213 ACE CC=O SMILES_CANONICAL CACTVS 3.341 36213 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36213 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 36213 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 36213 ACE O=CC SMILES ACDLabs 10.04 36213 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 36213 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36213 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 36213 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 36213 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 36213 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 36213 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 36213 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 36213 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 36213 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O N N 1 . 36213 ACE 2 . SING C CH3 N N 2 . 36213 ACE 3 . SING C H N N 3 . 36213 ACE 4 . SING CH3 H1 N N 4 . 36213 ACE 5 . SING CH3 H2 N N 5 . 36213 ACE 6 . SING CH3 H3 N N 6 . 36213 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 36213 _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 36213 NH2 N SMILES ACDLabs 10.04 36213 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 36213 NH2 [NH2] SMILES CACTVS 3.341 36213 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 36213 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 36213 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36213 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 36213 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36213 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 . 36213 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 36213 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 36213 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 . 36213 NH2 2 . SING N HN2 N N 2 . 36213 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36213 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4.3 mM pb-13, acetonitrile/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system acetonitrile/water _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 pb-13 'natural abundance' 1 $assembly 1 $entity_1 . peptide 4.3 . . mM 0.3 . . . 36213 1 2 acetonitrile 'natural abundance' . . . . . solvent 50 . . % . . . . 36213 1 3 H2O 'natural abundance' . . . . . solvent . . . % . . . . 36213 1 4 water 'natural abundance' . . . . . solvent 50 . . % . . . . 36213 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 36213 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 36213 1 pH 1.0 . pH 36213 1 pressure 1 . atm 36213 1 temperature 278 . K 36213 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 36213 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 36213 2 pH 1.0 . pD 36213 2 pressure 1 . atm 36213 2 temperature 278 . K 36213 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36213 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.48 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36213 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36213 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36213 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.48 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36213 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36213 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36213 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36213 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36213 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36213 _Software.ID 4 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36213 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36213 4 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 36213 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36213 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 850 . . . 36213 1 stop_ 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 36213 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36213 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36213 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36213 1 4 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36213 1 5 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36213 1 6 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36213 1 7 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36213 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36213 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 36213 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36213 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 36213 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 36213 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36213 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36213 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36213 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36213 1 5 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36213 1 6 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36213 1 7 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36213 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 ACE CH3 C 13 24.666 0.10 . 1 . . . . A 1 ACE CH3 . 36213 1 2 . 1 . 1 1 1 ACE H1 H 1 1.976 0.01 . 1 . . . . A 1 ACE H1 . 36213 1 3 . 1 . 1 1 1 ACE H2 H 1 1.976 0.01 . 1 . . . . A 1 ACE H2 . 36213 1 4 . 1 . 1 1 1 ACE H3 H 1 1.976 0.01 . 1 . . . . A 1 ACE H3 . 36213 1 5 . 1 . 1 2 2 GLY CA C 13 44.591 0.10 . 1 . . . . A 2 GLY CA . 36213 1 6 . 1 . 1 2 2 GLY H H 1 7.866 0.01 . 1 . . . . A 2 GLY H . 36213 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.866 0.01 . 2 . . . . A 2 GLY HA2 . 36213 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.742 0.01 . 2 . . . . A 2 GLY HA3 . 36213 1 9 . 1 . 1 2 2 GLY N N 15 111.881 0.10 . 1 . . . . A 2 GLY N . 36213 1 10 . 1 . 1 3 3 CYS CA C 13 52.865 0.10 . 1 . . . . A 3 CYS CA . 36213 1 11 . 1 . 1 3 3 CYS CB C 13 42.167 0.10 . 1 . . . . A 3 CYS CB . 36213 1 12 . 1 . 1 3 3 CYS H H 1 8.311 0.01 . 1 . . . . A 3 CYS H . 36213 1 13 . 1 . 1 3 3 CYS HA H 1 4.785 0.01 . 1 . . . . A 3 CYS HA . 36213 1 14 . 1 . 1 3 3 CYS HB2 H 1 3.038 0.01 . 2 . . . . A 3 CYS HB2 . 36213 1 15 . 1 . 1 3 3 CYS HB3 H 1 2.972 0.01 . 2 . . . . A 3 CYS HB3 . 36213 1 16 . 1 . 1 3 3 CYS N N 15 119.778 0.10 . 1 . . . . A 3 CYS N . 36213 1 17 . 1 . 1 4 4 PRO CA C 13 63.578 0.10 . 1 . . . . A 4 PRO CA . 36213 1 18 . 1 . 1 4 4 PRO CB C 13 31.880 0.10 . 1 . . . . A 4 PRO CB . 36213 1 19 . 1 . 1 4 4 PRO CD C 13 50.724 0.10 . 1 . . . . A 4 PRO CD . 36213 1 20 . 1 . 1 4 4 PRO CG C 13 26.724 0.10 . 1 . . . . A 4 PRO CG . 36213 1 21 . 1 . 1 4 4 PRO HA H 1 4.517 0.01 . 1 . . . . A 4 PRO HA . 36213 1 22 . 1 . 1 4 4 PRO HB2 H 1 2.097 0.01 . 1 . . . . A 4 PRO HB2 . 36213 1 23 . 1 . 1 4 4 PRO HB3 H 1 2.032 0.01 . 1 . . . . A 4 PRO HB3 . 36213 1 24 . 1 . 1 4 4 PRO HD2 H 1 4.017 0.01 . 1 . . . . A 4 PRO HD2 . 36213 1 25 . 1 . 1 4 4 PRO HD3 H 1 3.795 0.01 . 1 . . . . A 4 PRO HD3 . 36213 1 26 . 1 . 1 4 4 PRO HG2 H 1 1.854 0.01 . 1 . . . . A 4 PRO HG2 . 36213 1 27 . 1 . 1 4 4 PRO HG3 H 1 2.084 0.01 . 1 . . . . A 4 PRO HG3 . 36213 1 28 . 1 . 1 5 5 CYS CA C 13 55.330 0.10 . 1 . . . . A 5 CYS CA . 36213 1 29 . 1 . 1 5 5 CYS CB C 13 44.573 0.10 . 1 . . . . A 5 CYS CB . 36213 1 30 . 1 . 1 5 5 CYS H H 1 7.122 0.01 . 1 . . . . A 5 CYS H . 36213 1 31 . 1 . 1 5 5 CYS HA H 1 4.664 0.01 . 1 . . . . A 5 CYS HA . 36213 1 32 . 1 . 1 5 5 CYS HB2 H 1 3.169 0.01 . 2 . . . . A 5 CYS HB2 . 36213 1 33 . 1 . 1 5 5 CYS HB3 H 1 3.024 0.01 . 2 . . . . A 5 CYS HB3 . 36213 1 34 . 1 . 1 5 5 CYS N N 15 117.367 0.10 . 1 . . . . A 5 CYS N . 36213 1 35 . 1 . 1 6 6 ILE CA C 13 63.957 0.10 . 1 . . . . A 6 ILE CA . 36213 1 36 . 1 . 1 6 6 ILE CB C 13 38.058 0.10 . 1 . . . . A 6 ILE CB . 36213 1 37 . 1 . 1 6 6 ILE CD1 C 13 13.322 0.10 . 1 . . . . A 6 ILE CD1 . 36213 1 38 . 1 . 1 6 6 ILE CG1 C 13 28.320 0.10 . 1 . . . . A 6 ILE CG1 . 36213 1 39 . 1 . 1 6 6 ILE CG2 C 13 16.788 0.10 . 1 . . . . A 6 ILE CG2 . 36213 1 40 . 1 . 1 6 6 ILE H H 1 7.939 0.01 . 1 . . . . A 6 ILE H . 36213 1 41 . 1 . 1 6 6 ILE HA H 1 3.486 0.01 . 1 . . . . A 6 ILE HA . 36213 1 42 . 1 . 1 6 6 ILE HB H 1 1.408 0.01 . 1 . . . . A 6 ILE HB . 36213 1 43 . 1 . 1 6 6 ILE HG12 H 1 0.944 0.01 . 2 . . . . A 6 ILE HG12 . 36213 1 44 . 1 . 1 6 6 ILE HG13 H 1 1.302 0.01 . 2 . . . . A 6 ILE HG13 . 36213 1 45 . 1 . 1 6 6 ILE N N 15 123.440 0.10 . 1 . . . . A 6 ILE N . 36213 1 46 . 1 . 1 6 6 ILE HD11 H 1 0.736 0.01 . 1 . . . . A 6 ILE HD11 . 36213 1 47 . 1 . 1 6 6 ILE HD12 H 1 0.736 0.01 . 1 . . . . A 6 ILE HD12 . 36213 1 48 . 1 . 1 6 6 ILE HD13 H 1 0.736 0.01 . 1 . . . . A 6 ILE HD13 . 36213 1 49 . 1 . 1 6 6 ILE HG21 H 1 0.307 0.01 . 1 . . . . A 6 ILE HG21 . 36213 1 50 . 1 . 1 6 6 ILE HG22 H 1 0.307 0.01 . 1 . . . . A 6 ILE HG22 . 36213 1 51 . 1 . 1 6 6 ILE HG23 H 1 0.307 0.01 . 1 . . . . A 6 ILE HG23 . 36213 1 52 . 1 . 1 7 7 TRP CA C 13 53.045 0.10 . 1 . . . . A 7 TRP CA . 36213 1 53 . 1 . 1 7 7 TRP CB C 13 28.765 0.10 . 1 . . . . A 7 TRP CB . 36213 1 54 . 1 . 1 7 7 TRP CD1 C 13 126.579 0.10 . 1 . . . . A 7 TRP CD1 . 36213 1 55 . 1 . 1 7 7 TRP CE3 C 13 121.301 0.10 . 1 . . . . A 7 TRP CE3 . 36213 1 56 . 1 . 1 7 7 TRP CH2 C 13 124.134 0.10 . 1 . . . . A 7 TRP CH2 . 36213 1 57 . 1 . 1 7 7 TRP CZ2 C 13 114.144 0.10 . 1 . . . . A 7 TRP CZ2 . 36213 1 58 . 1 . 1 7 7 TRP CZ3 C 13 121.535 0.10 . 1 . . . . A 7 TRP CZ3 . 36213 1 59 . 1 . 1 7 7 TRP H H 1 7.041 0.01 . 1 . . . . A 7 TRP H . 36213 1 60 . 1 . 1 7 7 TRP HA H 1 5.178 0.01 . 1 . . . . A 7 TRP HA . 36213 1 61 . 1 . 1 7 7 TRP HB2 H 1 3.067 0.01 . 2 . . . . A 7 TRP HB2 . 36213 1 62 . 1 . 1 7 7 TRP HB3 H 1 3.191 0.01 . 2 . . . . A 7 TRP HB3 . 36213 1 63 . 1 . 1 7 7 TRP HD1 H 1 7.119 0.01 . 1 . . . . A 7 TRP HD1 . 36213 1 64 . 1 . 1 7 7 TRP HE1 H 1 9.707 0.01 . 1 . . . . A 7 TRP HE1 . 36213 1 65 . 1 . 1 7 7 TRP HE3 H 1 7.687 0.01 . 1 . . . . A 7 TRP HE3 . 36213 1 66 . 1 . 1 7 7 TRP HH2 H 1 7.124 0.01 . 1 . . . . A 7 TRP HH2 . 36213 1 67 . 1 . 1 7 7 TRP HZ2 H 1 7.366 0.01 . 1 . . . . A 7 TRP HZ2 . 36213 1 68 . 1 . 1 7 7 TRP HZ3 H 1 7.061 0.01 . 1 . . . . A 7 TRP HZ3 . 36213 1 69 . 1 . 1 7 7 TRP N N 15 116.588 0.10 . 1 . . . . A 7 TRP N . 36213 1 70 . 1 . 1 7 7 TRP NE1 N 15 127.622 0.10 . 1 . . . . A 7 TRP NE1 . 36213 1 71 . 1 . 1 8 8 PRO CA C 13 66.250 0.10 . 1 . . . . A 8 PRO CA . 36213 1 72 . 1 . 1 8 8 PRO CB C 13 33.109 0.10 . 1 . . . . A 8 PRO CB . 36213 1 73 . 1 . 1 8 8 PRO CD C 13 50.975 0.10 . 1 . . . . A 8 PRO CD . 36213 1 74 . 1 . 1 8 8 PRO CG C 13 27.408 0.10 . 1 . . . . A 8 PRO CG . 36213 1 75 . 1 . 1 8 8 PRO HA H 1 3.921 0.01 . 1 . . . . A 8 PRO HA . 36213 1 76 . 1 . 1 8 8 PRO HB2 H 1 2.706 0.01 . 1 . . . . A 8 PRO HB2 . 36213 1 77 . 1 . 1 8 8 PRO HB3 H 1 2.012 0.01 . 1 . . . . A 8 PRO HB3 . 36213 1 78 . 1 . 1 8 8 PRO HD2 H 1 3.858 0.01 . 1 . . . . A 8 PRO HD2 . 36213 1 79 . 1 . 1 8 8 PRO HD3 H 1 3.858 0.01 . 1 . . . . A 8 PRO HD3 . 36213 1 80 . 1 . 1 8 8 PRO HG2 H 1 2.010 0.01 . 1 . . . . A 8 PRO HG2 . 36213 1 81 . 1 . 1 8 8 PRO HG3 H 1 2.010 0.01 . 1 . . . . A 8 PRO HG3 . 36213 1 82 . 1 . 1 9 9 GLU CA C 13 57.874 0.10 . 1 . . . . A 9 GLU CA . 36213 1 83 . 1 . 1 9 9 GLU CB C 13 27.781 0.10 . 1 . . . . A 9 GLU CB . 36213 1 84 . 1 . 1 9 9 GLU CG C 13 33.363 0.10 . 1 . . . . A 9 GLU CG . 36213 1 85 . 1 . 1 9 9 GLU H H 1 8.192 0.01 . 1 . . . . A 9 GLU H . 36213 1 86 . 1 . 1 9 9 GLU HA H 1 3.999 0.01 . 1 . . . . A 9 GLU HA . 36213 1 87 . 1 . 1 9 9 GLU HB2 H 1 2.046 0.01 . 2 . . . . A 9 GLU HB2 . 36213 1 88 . 1 . 1 9 9 GLU HB3 H 1 1.970 0.01 . 2 . . . . A 9 GLU HB3 . 36213 1 89 . 1 . 1 9 9 GLU N N 15 113.030 0.10 . 1 . . . . A 9 GLU N . 36213 1 90 . 1 . 1 9 9 GLU HG2 H 1 2.494 0.01 . 1 . . . . A 9 GLU HG2 . 36213 1 91 . 1 . 1 9 9 GLU HG3 H 1 2.494 0.01 . 1 . . . . A 9 GLU HG3 . 36213 1 92 . 1 . 1 10 10 LEU CA C 13 54.423 0.10 . 1 . . . . A 10 LEU CA . 36213 1 93 . 1 . 1 10 10 LEU CB C 13 41.285 0.10 . 1 . . . . A 10 LEU CB . 36213 1 94 . 1 . 1 10 10 LEU CD1 C 13 25.710 0.10 . 2 . . . . A 10 LEU CD1 . 36213 1 95 . 1 . 1 10 10 LEU CD2 C 13 22.312 0.10 . 2 . . . . A 10 LEU CD2 . 36213 1 96 . 1 . 1 10 10 LEU CG C 13 27.628 0.10 . 1 . . . . A 10 LEU CG . 36213 1 97 . 1 . 1 10 10 LEU H H 1 7.973 0.01 . 1 . . . . A 10 LEU H . 36213 1 98 . 1 . 1 10 10 LEU HA H 1 4.343 0.01 . 1 . . . . A 10 LEU HA . 36213 1 99 . 1 . 1 10 10 LEU HB2 H 1 2.161 0.01 . 2 . . . . A 10 LEU HB2 . 36213 1 100 . 1 . 1 10 10 LEU HB3 H 1 1.819 0.01 . 2 . . . . A 10 LEU HB3 . 36213 1 101 . 1 . 1 10 10 LEU HG H 1 1.706 0.01 . 1 . . . . A 10 LEU HG . 36213 1 102 . 1 . 1 10 10 LEU N N 15 114.547 0.10 . 1 . . . . A 10 LEU N . 36213 1 103 . 1 . 1 10 10 LEU HD11 H 1 1.001 0.01 . 2 . . . . A 10 LEU HD11 . 36213 1 104 . 1 . 1 10 10 LEU HD12 H 1 1.001 0.01 . 2 . . . . A 10 LEU HD12 . 36213 1 105 . 1 . 1 10 10 LEU HD13 H 1 1.001 0.01 . 2 . . . . A 10 LEU HD13 . 36213 1 106 . 1 . 1 10 10 LEU HD21 H 1 0.831 0.01 . 2 . . . . A 10 LEU HD21 . 36213 1 107 . 1 . 1 10 10 LEU HD22 H 1 0.831 0.01 . 2 . . . . A 10 LEU HD22 . 36213 1 108 . 1 . 1 10 10 LEU HD23 H 1 0.831 0.01 . 2 . . . . A 10 LEU HD23 . 36213 1 109 . 1 . 1 11 11 CYS CA C 13 51.920 0.10 . 1 . . . . A 11 CYS CA . 36213 1 110 . 1 . 1 11 11 CYS CB C 13 44.009 0.10 . 1 . . . . A 11 CYS CB . 36213 1 111 . 1 . 1 11 11 CYS H H 1 7.547 0.01 . 1 . . . . A 11 CYS H . 36213 1 112 . 1 . 1 11 11 CYS HA H 1 4.627 0.01 . 1 . . . . A 11 CYS HA . 36213 1 113 . 1 . 1 11 11 CYS HB2 H 1 3.186 0.01 . 2 . . . . A 11 CYS HB2 . 36213 1 114 . 1 . 1 11 11 CYS HB3 H 1 3.144 0.01 . 2 . . . . A 11 CYS HB3 . 36213 1 115 . 1 . 1 11 11 CYS N N 15 114.458 0.10 . 1 . . . . A 11 CYS N . 36213 1 116 . 1 . 1 12 12 PRO CA C 13 64.404 0.10 . 1 . . . . A 12 PRO CA . 36213 1 117 . 1 . 1 12 12 PRO CB C 13 31.719 0.10 . 1 . . . . A 12 PRO CB . 36213 1 118 . 1 . 1 12 12 PRO CD C 13 50.317 0.10 . 1 . . . . A 12 PRO CD . 36213 1 119 . 1 . 1 12 12 PRO CG C 13 27.015 0.10 . 1 . . . . A 12 PRO CG . 36213 1 120 . 1 . 1 12 12 PRO HA H 1 4.158 0.01 . 1 . . . . A 12 PRO HA . 36213 1 121 . 1 . 1 12 12 PRO HB2 H 1 1.528 0.01 . 1 . . . . A 12 PRO HB2 . 36213 1 122 . 1 . 1 12 12 PRO HB3 H 1 2.024 0.01 . 1 . . . . A 12 PRO HB3 . 36213 1 123 . 1 . 1 12 12 PRO HD2 H 1 3.323 0.01 . 1 . . . . A 12 PRO HD2 . 36213 1 124 . 1 . 1 12 12 PRO HD3 H 1 3.251 0.01 . 1 . . . . A 12 PRO HD3 . 36213 1 125 . 1 . 1 12 12 PRO HG2 H 1 1.316 0.01 . 1 . . . . A 12 PRO HG2 . 36213 1 126 . 1 . 1 12 12 PRO HG3 H 1 1.748 0.01 . 1 . . . . A 12 PRO HG3 . 36213 1 127 . 1 . 1 13 13 TRP CA C 13 57.025 0.10 . 1 . . . . A 13 TRP CA . 36213 1 128 . 1 . 1 13 13 TRP CB C 13 28.426 0.10 . 1 . . . . A 13 TRP CB . 36213 1 129 . 1 . 1 13 13 TRP CD1 C 13 126.676 0.10 . 1 . . . . A 13 TRP CD1 . 36213 1 130 . 1 . 1 13 13 TRP CE3 C 13 120.378 0.10 . 1 . . . . A 13 TRP CE3 . 36213 1 131 . 1 . 1 13 13 TRP CH2 C 13 124.797 0.10 . 1 . . . . A 13 TRP CH2 . 36213 1 132 . 1 . 1 13 13 TRP CZ2 C 13 114.553 0.10 . 1 . . . . A 13 TRP CZ2 . 36213 1 133 . 1 . 1 13 13 TRP CZ3 C 13 122.260 0.10 . 1 . . . . A 13 TRP CZ3 . 36213 1 134 . 1 . 1 13 13 TRP H H 1 6.835 0.01 . 1 . . . . A 13 TRP H . 36213 1 135 . 1 . 1 13 13 TRP HA H 1 4.617 0.01 . 1 . . . . A 13 TRP HA . 36213 1 136 . 1 . 1 13 13 TRP HB2 H 1 3.195 0.01 . 2 . . . . A 13 TRP HB2 . 36213 1 137 . 1 . 1 13 13 TRP HB3 H 1 3.399 0.01 . 2 . . . . A 13 TRP HB3 . 36213 1 138 . 1 . 1 13 13 TRP HD1 H 1 7.094 0.01 . 1 . . . . A 13 TRP HD1 . 36213 1 139 . 1 . 1 13 13 TRP HE1 H 1 9.945 0.01 . 1 . . . . A 13 TRP HE1 . 36213 1 140 . 1 . 1 13 13 TRP HE3 H 1 7.577 0.01 . 1 . . . . A 13 TRP HE3 . 36213 1 141 . 1 . 1 13 13 TRP HH2 H 1 7.195 0.01 . 1 . . . . A 13 TRP HH2 . 36213 1 142 . 1 . 1 13 13 TRP HZ2 H 1 7.426 0.01 . 1 . . . . A 13 TRP HZ2 . 36213 1 143 . 1 . 1 13 13 TRP HZ3 H 1 7.130 0.01 . 1 . . . . A 13 TRP HZ3 . 36213 1 144 . 1 . 1 13 13 TRP N N 15 114.826 0.10 . 1 . . . . A 13 TRP N . 36213 1 145 . 1 . 1 13 13 TRP NE1 N 15 128.911 0.10 . 1 . . . . A 13 TRP NE1 . 36213 1 146 . 1 . 1 14 14 ILE CA C 13 60.522 0.10 . 1 . . . . A 14 ILE CA . 36213 1 147 . 1 . 1 14 14 ILE CB C 13 38.152 0.10 . 1 . . . . A 14 ILE CB . 36213 1 148 . 1 . 1 14 14 ILE CD1 C 13 13.358 0.10 . 1 . . . . A 14 ILE CD1 . 36213 1 149 . 1 . 1 14 14 ILE CG1 C 13 27.272 0.10 . 1 . . . . A 14 ILE CG1 . 36213 1 150 . 1 . 1 14 14 ILE CG2 C 13 18.100 0.10 . 1 . . . . A 14 ILE CG2 . 36213 1 151 . 1 . 1 14 14 ILE H H 1 7.121 0.01 . 1 . . . . A 14 ILE H . 36213 1 152 . 1 . 1 14 14 ILE HA H 1 4.238 0.01 . 1 . . . . A 14 ILE HA . 36213 1 153 . 1 . 1 14 14 ILE HB H 1 1.766 0.01 . 1 . . . . A 14 ILE HB . 36213 1 154 . 1 . 1 14 14 ILE HG12 H 1 1.261 0.01 . 2 . . . . A 14 ILE HG12 . 36213 1 155 . 1 . 1 14 14 ILE HG13 H 1 0.913 0.01 . 2 . . . . A 14 ILE HG13 . 36213 1 156 . 1 . 1 14 14 ILE N N 15 120.145 0.10 . 1 . . . . A 14 ILE N . 36213 1 157 . 1 . 1 14 14 ILE HD11 H 1 0.910 0.01 . 1 . . . . A 14 ILE HD11 . 36213 1 158 . 1 . 1 14 14 ILE HD12 H 1 0.910 0.01 . 1 . . . . A 14 ILE HD12 . 36213 1 159 . 1 . 1 14 14 ILE HD13 H 1 0.910 0.01 . 1 . . . . A 14 ILE HD13 . 36213 1 160 . 1 . 1 14 14 ILE HG21 H 1 0.997 0.01 . 1 . . . . A 14 ILE HG21 . 36213 1 161 . 1 . 1 14 14 ILE HG22 H 1 0.997 0.01 . 1 . . . . A 14 ILE HG22 . 36213 1 162 . 1 . 1 14 14 ILE HG23 H 1 0.997 0.01 . 1 . . . . A 14 ILE HG23 . 36213 1 163 . 1 . 1 15 15 ARG CA C 13 59.925 0.10 . 1 . . . . A 15 ARG CA . 36213 1 164 . 1 . 1 15 15 ARG CB C 13 29.738 0.10 . 1 . . . . A 15 ARG CB . 36213 1 165 . 1 . 1 15 15 ARG CD C 13 43.278 0.10 . 1 . . . . A 15 ARG CD . 36213 1 166 . 1 . 1 15 15 ARG CG C 13 27.322 0.10 . 1 . . . . A 15 ARG CG . 36213 1 167 . 1 . 1 15 15 ARG H H 1 8.924 0.01 . 1 . . . . A 15 ARG H . 36213 1 168 . 1 . 1 15 15 ARG HA H 1 3.922 0.01 . 1 . . . . A 15 ARG HA . 36213 1 169 . 1 . 1 15 15 ARG HE H 1 7.365 0.01 . 1 . . . . A 15 ARG HE . 36213 1 170 . 1 . 1 15 15 ARG HG2 H 1 1.652 0.01 . 2 . . . . A 15 ARG HG2 . 36213 1 171 . 1 . 1 15 15 ARG HG3 H 1 1.708 0.01 . 2 . . . . A 15 ARG HG3 . 36213 1 172 . 1 . 1 15 15 ARG N N 15 130.634 0.10 . 1 . . . . A 15 ARG N . 36213 1 173 . 1 . 1 15 15 ARG NE N 15 84.598 0.10 . 1 . . . . A 15 ARG NE . 36213 1 174 . 1 . 1 15 15 ARG HB2 H 1 1.879 0.01 . 1 . . . . A 15 ARG HB2 . 36213 1 175 . 1 . 1 15 15 ARG HB3 H 1 1.879 0.01 . 1 . . . . A 15 ARG HB3 . 36213 1 176 . 1 . 1 15 15 ARG HD2 H 1 3.195 0.01 . 1 . . . . A 15 ARG HD2 . 36213 1 177 . 1 . 1 15 15 ARG HD3 H 1 3.195 0.01 . 1 . . . . A 15 ARG HD3 . 36213 1 178 . 1 . 1 15 15 ARG HH11 H 1 6.925 0.01 . 2 . . . . A 15 ARG HH11 . 36213 1 179 . 1 . 1 15 15 ARG HH12 H 1 6.925 0.01 . 2 . . . . A 15 ARG HH12 . 36213 1 180 . 1 . 1 15 15 ARG HH21 H 1 6.496 0.01 . 2 . . . . A 15 ARG HH21 . 36213 1 181 . 1 . 1 15 15 ARG HH22 H 1 6.496 0.01 . 2 . . . . A 15 ARG HH22 . 36213 1 182 . 1 . 1 16 16 SER CA C 13 59.870 0.10 . 1 . . . . A 16 SER CA . 36213 1 183 . 1 . 1 16 16 SER CB C 13 62.880 0.10 . 1 . . . . A 16 SER CB . 36213 1 184 . 1 . 1 16 16 SER H H 1 8.047 0.01 . 1 . . . . A 16 SER H . 36213 1 185 . 1 . 1 16 16 SER HA H 1 4.190 0.01 . 1 . . . . A 16 SER HA . 36213 1 186 . 1 . 1 16 16 SER N N 15 110.941 0.10 . 1 . . . . A 16 SER N . 36213 1 187 . 1 . 1 16 16 SER HB2 H 1 3.794 0.01 . 1 . . . . A 16 SER HB2 . 36213 1 188 . 1 . 1 16 16 SER HB3 H 1 3.794 0.01 . 1 . . . . A 16 SER HB3 . 36213 1 189 . 1 . 1 17 17 CYS CA C 13 55.002 0.10 . 1 . . . . A 17 CYS CA . 36213 1 190 . 1 . 1 17 17 CYS CB C 13 42.181 0.10 . 1 . . . . A 17 CYS CB . 36213 1 191 . 1 . 1 17 17 CYS H H 1 7.957 0.01 . 1 . . . . A 17 CYS H . 36213 1 192 . 1 . 1 17 17 CYS HA H 1 4.552 0.01 . 1 . . . . A 17 CYS HA . 36213 1 193 . 1 . 1 17 17 CYS HB2 H 1 3.387 0.01 . 2 . . . . A 17 CYS HB2 . 36213 1 194 . 1 . 1 17 17 CYS HB3 H 1 3.526 0.01 . 2 . . . . A 17 CYS HB3 . 36213 1 195 . 1 . 1 17 17 CYS N N 15 118.425 0.10 . 1 . . . . A 17 CYS N . 36213 1 196 . 1 . 1 18 18 NH2 HN1 H 1 7.072 0.01 . 2 . . . . A 18 NH2 HN1 . 36213 1 197 . 1 . 1 18 18 NH2 HN2 H 1 6.896 0.01 . 2 . . . . A 18 NH2 HN2 . 36213 1 198 . 1 . 1 18 18 NH2 N N 15 104.528 0.10 . 1 . . . . A 18 NH2 N . 36213 1 stop_ save_