data_4203 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4203 _Entry.Title ; An NMR Conformational Analysis of Synthetic Peptide Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 from the New World Centruroides Noxius 2(Cn2) Scorpion Toxin. Comparison of the Structure with those of the Centruroides Scorpion Toxins. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-09-17 _Entry.Accession_date 1998-09-17 _Entry.Last_release_date 1998-09-17 _Entry.Original_release_date 1998-09-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Hitoshi Yamamoto . . . . 4203 2 Jan Sejbal . . . . 4203 3 Eunice York . . . . 4203 4 John Stewart . M. . . 4203 5 Lourival Possani . D. . . 4203 6 George Kotovych . . . . 4203 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4203 coupling_constants 2 4203 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 188 4203 'coupling constants' 21 4203 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 . . 2008-07-18 . update BMRB 'Updating non-standard residue' 4203 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4203 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99179484 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; An NMR Conformational Analysis of Synthetic Peptide Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 from the New World Centruroides Noxius 2(Cn2) Scorpion Toxin. Comparison of the Structure with those of the Centruroides Scorpion Toxins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 277 _Citation.Page_last 286 _Citation.Year 1999 _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 Hitoshi Yamamoto . . . . 4203 1 2 Jan Sejbal . . . . 4203 1 3 Eunice York . . . . 4203 1 4 John Stewart . M. . . 4203 1 5 Lourival Possani . D. . . 4203 1 6 George Kotovych . . . . 4203 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4203 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title ; 1H, 13C and 15N chemical shift referencing in biomolecular NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 'D S' Wishart D. S. . . 4203 2 2 'C G' Bigam C. G. . . 4203 2 3 J Yao J. . . . 4203 2 4 F Abildgaard F. . . . 4203 2 5 'H J' Dyson H. J. . . 4203 2 6 E Oldfield E. . . . 4203 2 7 'J L' Markley J. L. . . 4203 2 8 'B D' Sykes B. D. . . 4203 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Cn2(1-15)NH2-S-S-Ac-Cn2(52-66)NH2 _Assembly.Sf_category assembly _Assembly.Sf_framecode Cn2(1-15)NH2-S-S-Ac-Cn2(52-66)NH2 _Assembly.Entry_ID 4203 _Assembly.ID 1 _Assembly.Name Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 3589 _Assembly.Enzyme_commission_number . _Assembly.Details ; KEGYLVDKNTGCKYE-NH2 Ac-YEQAIVWPLPNKRCS-NH2 (includes S-S linkage) ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID heterodimer 4203 1 stop_ 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 Cn2(1-15)NH2 1 $chain_one . . . native . . . . . 4203 1 2 Ac-Cn2(52-66)NH2 2 $chain_two . . . native . . . . . 4203 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 single . 1 . 1 CYS 12 12 SG . 2 . 2 CYS 14 14 SG . . . . . . . . . . . . 4203 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Cn2(1-15)NH2-S-S-Ac-Cn2(52-66)NH2 abbreviation 4203 1 Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 system 4203 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_chain_one _Entity.Sf_category entity _Entity.Sf_framecode chain_one _Entity.Entry_ID 4203 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cn2(1-15)NH2 _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 ; KEGYLVDKNTGCKYQX ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Cn2(1-15)NH2 common 4203 1 stop_ 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 . LYS . 4203 1 2 . GLU . 4203 1 3 . GLY . 4203 1 4 . TYR . 4203 1 5 . LEU . 4203 1 6 . VAL . 4203 1 7 . ASP . 4203 1 8 . LYS . 4203 1 9 . ASN . 4203 1 10 . THR . 4203 1 11 . GLY . 4203 1 12 . CYS . 4203 1 13 . LYS . 4203 1 14 . TYR . 4203 1 15 . GLN . 4203 1 16 . NH2 . 4203 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 . LYS 1 1 4203 1 . GLU 2 2 4203 1 . GLY 3 3 4203 1 . TYR 4 4 4203 1 . LEU 5 5 4203 1 . VAL 6 6 4203 1 . ASP 7 7 4203 1 . LYS 8 8 4203 1 . ASN 9 9 4203 1 . THR 10 10 4203 1 . GLY 11 11 4203 1 . CYS 12 12 4203 1 . LYS 13 13 4203 1 . TYR 14 14 4203 1 . GLN 15 15 4203 1 . NH2 16 16 4203 1 stop_ save_ save_chain_two _Entity.Sf_category entity _Entity.Sf_framecode chain_two _Entity.Entry_ID 4203 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Ac-Cn2(52-66)NH2 _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 ; XEQAIVWPLPNKRCX ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Ac-Cn2(52-66)NH2 common 4203 2 stop_ 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 52 3NF . 4203 2 2 53 GLU . 4203 2 3 54 GLN . 4203 2 4 55 ALA . 4203 2 5 56 ILE . 4203 2 6 57 VAL . 4203 2 7 58 TRP . 4203 2 8 59 PRO . 4203 2 9 60 LEU . 4203 2 10 61 PRO . 4203 2 11 62 ASN . 4203 2 12 63 LYS . 4203 2 13 64 ARG . 4203 2 14 65 CYS . 4203 2 15 66 SET . 4203 2 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 . 3NF 1 1 4203 2 . GLU 2 2 4203 2 . GLN 3 3 4203 2 . ALA 4 4 4203 2 . ILE 5 5 4203 2 . VAL 6 6 4203 2 . TRP 7 7 4203 2 . PRO 8 8 4203 2 . LEU 9 9 4203 2 . PRO 10 10 4203 2 . ASN 11 11 4203 2 . LYS 12 12 4203 2 . ARG 13 13 4203 2 . CYS 14 14 4203 2 . SET 15 15 4203 2 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 4203 _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 $chain_one . 6878 organism . 'Centruroides noxius' 'Centruroides noxius 2' . . Eucaryota Metazoa Centruroides noxius . . . . . . . . . . . . 'subspecies 2' 4203 1 2 2 $chain_two . 6878 organism . 'Centruroides noxius' 'Centruroides noxius 2' . . Eucaryota Metazoa Centruroides noxius . . . . . . . . . . . . 'subspecies 2' 4203 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 4203 _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 $chain_one . 'chemical synthesis' . . . . . . . . . . . . . . . . 4203 1 2 2 $chain_two . 'chemical synthesis' . . . . . . . . . . . . . . . . 4203 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4203 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic 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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 13:32:02 2011 ; _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 4203 NH2 N SMILES ACDLabs 10.04 4203 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4203 NH2 [NH2] SMILES CACTVS 3.341 4203 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4203 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4203 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4203 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 4203 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4203 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4203 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4203 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4203 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 no N 1 . 4203 NH2 2 . SING N HN2 no N 2 . 4203 NH2 stop_ save_ save_chem_comp_3NF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3NF _Chem_comp.Entry_ID 4203 _Chem_comp.ID 3NF _Chem_comp.Provenance PDB _Chem_comp.Name N-acetyl-L-tyrosine _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 3NF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2010-06-11 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code 3NF _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H13 N O4' _Chem_comp.Formula_weight 223.225 _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 RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:04:33 2011 ; _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 CAHKINHBCWCHCF-JTQLQIEISA-N InChIKey InChI 1.03 4203 3NF CC(=O)NC(Cc1ccc(cc1)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 4203 3NF CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 4203 3NF CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4203 3NF CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O SMILES CACTVS 3.370 4203 3NF InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 InChI InChI 1.03 4203 3NF O=C(O)C(NC(=O)C)Cc1ccc(O)cc1 SMILES ACDLabs 12.01 4203 3NF 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-acetamido-3-(4-hydroxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 4203 3NF N-acetyl-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 12.01 4203 3NF 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 O1 . O1 . . O . . N 0 . . . . no no . . . . 12.832 . -34.568 . 10.065 . -2.071 1.676 -1.458 1 . 4203 3NF C2 . C2 . . C . . N 0 . . . . no no . . . . 12.467 . -34.943 . 8.960 . -1.702 1.863 -0.317 2 . 4203 3NF C3 . C3 . . C . . N 0 . . . . no no . . . . 13.270 . -35.881 . 8.105 . -1.686 3.259 0.250 3 . 4203 3NF N4 . N4 . . N . . N 0 . . . . no no . . . . 11.314 . -34.536 . 8.446 . -1.313 0.822 0.444 4 . 4203 3NF C5 . C5 . . C . . S 0 . . . . no no . . . . 10.511 . -33.553 . 9.146 . -1.334 -0.536 -0.106 5 . 4203 3NF C6 . C6 . . C . . N 0 . . . . no no . . . . 9.912 . -34.135 . 10.408 . -2.714 -1.121 0.054 6 . 4203 3NF O7 . O7 . . O . . N 0 . . . . no no . . . . 9.506 . -35.320 . 10.391 . -3.589 -0.471 0.575 7 . 4203 3NF OXT . OXT . . O . . N 0 . . . . no yes . . . . 9.843 . -33.431 . 11.445 . -2.970 -2.365 -0.381 8 . 4203 3NF C9 . C9 . . C . . N 0 . . . . no no . . . . 9.493 . -33.015 . 8.135 . -0.322 -1.406 0.642 9 . 4203 3NF C10 . C10 . . C . . N 0 . . . . yes no . . . . 8.323 . -32.282 . 8.743 . 1.071 -0.892 0.382 10 . 4203 3NF C11 . C11 . . C . . N 0 . . . . yes no . . . . 7.267 . -33.025 . 9.240 . 1.793 -1.372 -0.695 11 . 4203 3NF C12 . C12 . . C . . N 0 . . . . yes no . . . . 6.172 . -32.382 . 9.794 . 3.070 -0.903 -0.936 12 . 4203 3NF C13 . C13 . . C . . N 0 . . . . yes no . . . . 6.130 . -30.998 . 9.837 . 3.627 0.051 -0.097 13 . 4203 3NF C14 . C14 . . C . . N 0 . . . . yes no . . . . 7.178 . -30.238 . 9.332 . 2.900 0.531 0.983 14 . 4203 3NF C15 . C15 . . C . . N 0 . . . . yes no . . . . 8.283 . -30.888 . 8.781 . 1.622 0.063 1.216 15 . 4203 3NF O16 . O16 . . O . . N 0 . . . . no no . . . . 5.040 . -30.406 . 10.383 . 4.884 0.513 -0.331 16 . 4203 3NF H3 . H3 . . H . . N 0 . . . . no no . . . . 14.198 . -36.153 . 8.630 . -2.647 3.472 0.719 17 . 4203 3NF H3A . H3A . . H . . N 0 . . . . no no . . . . 12.682 . -36.789 . 7.905 . -0.893 3.340 0.994 18 . 4203 3NF H3B . H3B . . H . . N 0 . . . . no no . . . . 13.518 . -35.388 . 7.154 . -1.506 3.975 -0.552 19 . 4203 3NF H2 . H2 . . H . . N 0 . . . . no yes . . . . 10.998 . -34.908 . 7.573 . -1.018 0.971 1.356 20 . 4203 3NF H5 . H5 . . H . . N 0 . . . . no no . . . . 11.112 . -32.708 . 9.513 . -1.074 -0.504 -1.164 21 . 4203 3NF HXT . HXT . . H . . N 0 . . . . no yes . . . . 9.455 . -33.939 . 12.148 . -3.870 -2.697 -0.256 22 . 4203 3NF H9 . H9 . . H . . N 0 . . . . no no . . . . 10.019 . -32.313 . 7.471 . -0.529 -1.366 1.712 23 . 4203 3NF H9A . H9A . . H . . N 0 . . . . no no . . . . 9.095 . -33.872 . 7.572 . -0.400 -2.436 0.294 24 . 4203 3NF H11 . H11 . . H . . N 0 . . . . no no . . . . 7.296 . -34.104 . 9.196 . 1.359 -2.115 -1.348 25 . 4203 3NF H12 . H12 . . H . . N 0 . . . . no no . . . . 5.351 . -32.960 . 10.192 . 3.634 -1.279 -1.777 26 . 4203 3NF H14 . H14 . . H . . N 0 . . . . no no . . . . 7.138 . -29.159 . 9.365 . 3.332 1.274 1.637 27 . 4203 3NF H15 . H15 . . H . . N 0 . . . . no no . . . . 9.106 . -30.313 . 8.384 . 1.054 0.440 2.053 28 . 4203 3NF HO16 . HO16 . . H . . N 0 . . . . no no . . . . 5.141 . -29.462 . 10.348 . 4.916 1.288 -0.909 29 . 4203 3NF 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 C2 O1 no N 1 . 4203 3NF 2 . SING C3 C2 no N 2 . 4203 3NF 3 . SING N4 C2 no N 3 . 4203 3NF 4 . SING C3 H3 no N 4 . 4203 3NF 5 . SING C3 H3A no N 5 . 4203 3NF 6 . SING C3 H3B no N 6 . 4203 3NF 7 . SING N4 C5 no N 7 . 4203 3NF 8 . SING N4 H2 no N 8 . 4203 3NF 9 . SING C9 C5 no N 9 . 4203 3NF 10 . SING C5 C6 no N 10 . 4203 3NF 11 . SING C5 H5 no N 11 . 4203 3NF 12 . DOUB O7 C6 no N 12 . 4203 3NF 13 . SING C6 OXT no N 13 . 4203 3NF 14 . SING OXT HXT no N 14 . 4203 3NF 15 . SING C9 C10 no N 15 . 4203 3NF 16 . SING C9 H9 no N 16 . 4203 3NF 17 . SING C9 H9A no N 17 . 4203 3NF 18 . DOUB C10 C15 yes N 18 . 4203 3NF 19 . SING C10 C11 yes N 19 . 4203 3NF 20 . DOUB C11 C12 yes N 20 . 4203 3NF 21 . SING C11 H11 no N 21 . 4203 3NF 22 . SING C12 C13 yes N 22 . 4203 3NF 23 . SING C12 H12 no N 23 . 4203 3NF 24 . DOUB C14 C13 yes N 24 . 4203 3NF 25 . SING C13 O16 no N 25 . 4203 3NF 26 . SING C15 C14 yes N 26 . 4203 3NF 27 . SING C14 H14 no N 27 . 4203 3NF 28 . SING C15 H15 no N 28 . 4203 3NF 29 . SING O16 HO16 no N 29 . 4203 3NF stop_ save_ save_chem_comp_SET _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SET _Chem_comp.Entry_ID 4203 _Chem_comp.ID SET _Chem_comp.Provenance PDB _Chem_comp.Name AMINOSERINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SET _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SET _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _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 'C3 H8 N2 O2' _Chem_comp.Formula_weight 104.108 _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 1A7C _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:07:59 2011 ; _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 C(C(C(=O)N)N)O SMILES 'OpenEye OEToolkits' 1.5.0 4203 SET C([C@@H](C(=O)N)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4203 SET InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1 InChI InChI 1.03 4203 SET MGOGKPMIZGEGOZ-REOHCLBHSA-N InChIKey InChI 1.03 4203 SET N[C@@H](CO)C(N)=O SMILES_CANONICAL CACTVS 3.341 4203 SET N[CH](CO)C(N)=O SMILES CACTVS 3.341 4203 SET O=C(N)C(N)CO SMILES ACDLabs 10.04 4203 SET 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-hydroxy-propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4203 SET L-serinamide 'SYSTEMATIC NAME' ACDLabs 10.04 4203 SET 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 0 . . . . no no . . . . 26.537 . 25.709 . -1.469 . 1.516 0.520 -0.575 1 . 4203 SET CA . CA . . C . . S 0 . . . . no no . . . . 26.511 . 25.877 . -2.918 . 0.089 0.469 -0.230 2 . 4203 SET CB . CB . . C . . N 0 . . . . no no . . . . 27.307 . 27.116 . -3.332 . -0.627 -0.503 -1.168 3 . 4203 SET OG . OG . . O . . N 0 . . . . no no . . . . 27.091 . 27.414 . -4.705 . -0.479 -0.060 -2.518 4 . 4203 SET NT . NT . . N . . N 0 . . . . no no . . . . 26.146 . 24.068 . -4.455 . -1.115 0.419 1.929 5 . 4203 SET C . C . . C . . N 0 . . . . no no . . . . 27.061 . 24.637 . -3.642 . -0.066 0.002 1.193 6 . 4203 SET O . O . . O . . N 0 . . . . no no . . . . 28.140 . 24.141 . -3.230 . 0.752 -0.750 1.678 7 . 4203 SET H . H . . H . . N 0 . . . . no no . . . . 26.006 . 24.882 . -1.193 . 1.569 0.735 -1.560 8 . 4203 SET H2 . H2 . . H . . N 0 . . . . no yes . . . . 26.212 . 26.546 . -0.985 . 1.875 -0.415 -0.464 9 . 4203 SET HA . HA . . H . . N 0 . . . . no no . . . . 25.445 . 26.009 . -3.217 . -0.345 1.463 -0.336 10 . 4203 SET HB2 . HB2 . . H . . N 0 . . . . no no . . . . 27.081 . 27.990 . -2.678 . -0.192 -1.497 -1.062 11 . 4203 SET HB3 . HB3 . . H . . N 0 . . . . no no . . . . 28.391 . 27.008 . -3.097 . -1.686 -0.541 -0.911 12 . 4203 SET HG . HG . . H . . N 0 . . . . no no . . . . 27.585 . 28.183 . -4.962 . -0.945 -0.700 -3.075 13 . 4203 SET HNT1 . HNT1 . . H . . N 0 . . . . no no . . . . 25.270 . 24.470 . -4.789 . -1.215 0.119 2.845 14 . 4203 SET HNT2 . HNT2 . . H . . N 0 . . . . no no . . . . 26.510 . 23.245 . -4.935 . -1.770 1.021 1.541 15 . 4203 SET stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4203 SET 2 . SING N H no N 2 . 4203 SET 3 . SING N H2 no N 3 . 4203 SET 4 . SING CA CB no N 4 . 4203 SET 5 . SING CA C no N 5 . 4203 SET 6 . SING CA HA no N 6 . 4203 SET 7 . SING CB OG no N 7 . 4203 SET 8 . SING CB HB2 no N 8 . 4203 SET 9 . SING CB HB3 no N 9 . 4203 SET 10 . SING OG HG no N 10 . 4203 SET 11 . SING NT C no N 11 . 4203 SET 12 . SING NT HNT1 no N 12 . 4203 SET 13 . SING NT HNT2 no N 13 . 4203 SET 14 . DOUB C O no N 14 . 4203 SET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4203 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Cn2(1-15)NH2 . . . 1 $chain_one . . 5.0 . . mM . . . . 4203 1 2 Ac-Cn2(52-66)NH2 . . . 2 $chain_two . . 5.0 . . mM . . . . 4203 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4203 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 0.2 n/a 4203 1 temperature 298 0.5 K 4203 1 stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 4203 _Software.ID 1 _Software.Type . _Software.Name PIPP _Software.Version 3.99 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Peak picking and assignments' 4203 1 stop_ save_ save_X-plor _Software.Sf_category software _Software.Sf_framecode X-plor _Software.Entry_ID 4203 _Software.ID 2 _Software.Type . _Software.Name X-PLOR _Software.Version 3.852 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Molecular dynamics calculations' 4203 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4203 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4203 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4203 _NMR_spectrometer_list.ID 1 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_one Varian INOVA . 600 . . . 4203 1 2 NMR_spectrometer_two Varian Unity . 500 . . . 4203 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4203 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4203 1 2 '1H TOCY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4203 1 3 '1H DQF-COSY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4203 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4203 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 . direct 1.0 . . . . . 4203 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_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4203 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 '1H NOESY' 1 $sample_one . 4203 1 2 '1H TOCY' 1 $sample_one . 4203 1 3 '1H DQF-COSY' 1 $sample_one . 4203 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 LYS HA H 1 4.024 . . 1 . . . . . . . . . 4203 1 2 . 1 1 1 1 LYS HB2 H 1 1.883 . . 1 . . . . . . . . . 4203 1 3 . 1 1 1 1 LYS HB3 H 1 1.883 . . 1 . . . . . . . . . 4203 1 4 . 1 1 1 1 LYS HG2 H 1 1.457 . . 1 . . . . . . . . . 4203 1 5 . 1 1 1 1 LYS HG3 H 1 1.457 . . 1 . . . . . . . . . 4203 1 6 . 1 1 1 1 LYS HD2 H 1 1.667 . . 1 . . . . . . . . . 4203 1 7 . 1 1 1 1 LYS HD3 H 1 1.667 . . 1 . . . . . . . . . 4203 1 8 . 1 1 1 1 LYS HE2 H 1 2.969 . . 1 . . . . . . . . . 4203 1 9 . 1 1 1 1 LYS HE3 H 1 2.969 . . 1 . . . . . . . . . 4203 1 10 . 1 1 2 2 GLU H H 1 9.021 . . 1 . . . . . . . . . 4203 1 11 . 1 1 2 2 GLU HA H 1 4.323 . . 1 . . . . . . . . . 4203 1 12 . 1 1 2 2 GLU HB2 H 1 1.928 . . 1 . . . . . . . . . 4203 1 13 . 1 1 2 2 GLU HB3 H 1 2.028 . . 1 . . . . . . . . . 4203 1 14 . 1 1 2 2 GLU HG2 H 1 2.310 . . 1 . . . . . . . . . 4203 1 15 . 1 1 2 2 GLU HG3 H 1 2.310 . . 1 . . . . . . . . . 4203 1 16 . 1 1 3 3 GLY H H 1 8.708 . . 1 . . . . . . . . . 4203 1 17 . 1 1 3 3 GLY HA2 H 1 3.895 . . 1 . . . . . . . . . 4203 1 18 . 1 1 3 3 GLY HA3 H 1 3.895 . . 1 . . . . . . . . . 4203 1 19 . 1 1 4 4 TYR H H 1 8.097 . . 1 . . . . . . . . . 4203 1 20 . 1 1 4 4 TYR HA H 1 4.613 . . 1 . . . . . . . . . 4203 1 21 . 1 1 4 4 TYR HB2 H 1 2.920 . . 1 . . . . . . . . . 4203 1 22 . 1 1 4 4 TYR HB3 H 1 2.979 . . 1 . . . . . . . . . 4203 1 23 . 1 1 4 4 TYR HD1 H 1 7.054 . . 1 . . . . . . . . . 4203 1 24 . 1 1 4 4 TYR HD2 H 1 7.054 . . 1 . . . . . . . . . 4203 1 25 . 1 1 4 4 TYR HE1 H 1 6.810 . . 1 . . . . . . . . . 4203 1 26 . 1 1 4 4 TYR HE2 H 1 6.810 . . 1 . . . . . . . . . 4203 1 27 . 1 1 5 5 LEU H H 1 8.460 . . 1 . . . . . . . . . 4203 1 28 . 1 1 5 5 LEU HA H 1 4.369 . . 1 . . . . . . . . . 4203 1 29 . 1 1 5 5 LEU HB2 H 1 1.425 . . 1 . . . . . . . . . 4203 1 30 . 1 1 5 5 LEU HB3 H 1 1.425 . . 1 . . . . . . . . . 4203 1 31 . 1 1 5 5 LEU HG H 1 1.425 . . 1 . . . . . . . . . 4203 1 32 . 1 1 5 5 LEU HD11 H 1 0.821 . . 1 . . . . . . . . . 4203 1 33 . 1 1 5 5 LEU HD12 H 1 0.821 . . 1 . . . . . . . . . 4203 1 34 . 1 1 5 5 LEU HD13 H 1 0.821 . . 1 . . . . . . . . . 4203 1 35 . 1 1 5 5 LEU HD21 H 1 0.863 . . 1 . . . . . . . . . 4203 1 36 . 1 1 5 5 LEU HD22 H 1 0.863 . . 1 . . . . . . . . . 4203 1 37 . 1 1 5 5 LEU HD23 H 1 0.863 . . 1 . . . . . . . . . 4203 1 38 . 1 1 6 6 VAL H H 1 8.202 . . 1 . . . . . . . . . 4203 1 39 . 1 1 6 6 VAL HA H 1 4.138 . . 1 . . . . . . . . . 4203 1 40 . 1 1 6 6 VAL HB H 1 1.953 . . 1 . . . . . . . . . 4203 1 41 . 1 1 6 6 VAL HG11 H 1 0.838 . . 1 . . . . . . . . . 4203 1 42 . 1 1 6 6 VAL HG12 H 1 0.838 . . 1 . . . . . . . . . 4203 1 43 . 1 1 6 6 VAL HG13 H 1 0.838 . . 1 . . . . . . . . . 4203 1 44 . 1 1 6 6 VAL HG21 H 1 0.901 . . 1 . . . . . . . . . 4203 1 45 . 1 1 6 6 VAL HG22 H 1 0.901 . . 1 . . . . . . . . . 4203 1 46 . 1 1 6 6 VAL HG23 H 1 0.901 . . 1 . . . . . . . . . 4203 1 47 . 1 1 7 7 ASP H H 1 8.606 . . 1 . . . . . . . . . 4203 1 48 . 1 1 7 7 ASP HA H 1 4.600 . . 1 . . . . . . . . . 4203 1 49 . 1 1 7 7 ASP HB2 H 1 2.565 . . 1 . . . . . . . . . 4203 1 50 . 1 1 7 7 ASP HB3 H 1 2.875 . . 1 . . . . . . . . . 4203 1 51 . 1 1 8 8 LYS H H 1 8.740 . . 1 . . . . . . . . . 4203 1 52 . 1 1 8 8 LYS HA H 1 4.176 . . 1 . . . . . . . . . 4203 1 53 . 1 1 8 8 LYS HB2 H 1 1.803 . . 1 . . . . . . . . . 4203 1 54 . 1 1 8 8 LYS HB3 H 1 1.803 . . 1 . . . . . . . . . 4203 1 55 . 1 1 8 8 LYS HG2 H 1 1.426 . . 1 . . . . . . . . . 4203 1 56 . 1 1 8 8 LYS HG3 H 1 1.426 . . 1 . . . . . . . . . 4203 1 57 . 1 1 8 8 LYS HD2 H 1 1.666 . . 1 . . . . . . . . . 4203 1 58 . 1 1 8 8 LYS HD3 H 1 1.666 . . 1 . . . . . . . . . 4203 1 59 . 1 1 8 8 LYS HE2 H 1 2.981 . . 1 . . . . . . . . . 4203 1 60 . 1 1 8 8 LYS HE3 H 1 2.981 . . 1 . . . . . . . . . 4203 1 61 . 1 1 9 9 ASN H H 1 8.711 . . 1 . . . . . . . . . 4203 1 62 . 1 1 9 9 ASN HA H 1 4.748 . . 1 . . . . . . . . . 4203 1 63 . 1 1 9 9 ASN HB2 H 1 2.864 . . 1 . . . . . . . . . 4203 1 64 . 1 1 9 9 ASN HB3 H 1 2.864 . . 1 . . . . . . . . . 4203 1 65 . 1 1 9 9 ASN HD21 H 1 7.083 . . 1 . . . . . . . . . 4203 1 66 . 1 1 9 9 ASN HD22 H 1 7.912 . . 1 . . . . . . . . . 4203 1 67 . 1 1 10 10 THR H H 1 8.125 . . 1 . . . . . . . . . 4203 1 68 . 1 1 10 10 THR HA H 1 4.348 . . 1 . . . . . . . . . 4203 1 69 . 1 1 10 10 THR HB H 1 4.348 . . 1 . . . . . . . . . 4203 1 70 . 1 1 10 10 THR HG21 H 1 1.202 . . 1 . . . . . . . . . 4203 1 71 . 1 1 10 10 THR HG22 H 1 1.202 . . 1 . . . . . . . . . 4203 1 72 . 1 1 10 10 THR HG23 H 1 1.202 . . 1 . . . . . . . . . 4203 1 73 . 1 1 11 11 GLY H H 1 8.569 . . 1 . . . . . . . . . 4203 1 74 . 1 1 11 11 GLY HA2 H 1 3.860 . . 1 . . . . . . . . . 4203 1 75 . 1 1 11 11 GLY HA3 H 1 4.011 . . 1 . . . . . . . . . 4203 1 76 . 1 1 12 12 CYS H H 1 8.283 . . 1 . . . . . . . . . 4203 1 77 . 1 1 12 12 CYS HA H 1 4.674 . . 1 . . . . . . . . . 4203 1 78 . 1 1 12 12 CYS HB2 H 1 2.911 . . 1 . . . . . . . . . 4203 1 79 . 1 1 12 12 CYS HB3 H 1 3.120 . . 1 . . . . . . . . . 4203 1 80 . 1 1 13 13 LYS H H 1 8.666 . . 1 . . . . . . . . . 4203 1 81 . 1 1 13 13 LYS HA H 1 4.505 . . 1 . . . . . . . . . 4203 1 82 . 1 1 13 13 LYS HB2 H 1 1.665 . . 1 . . . . . . . . . 4203 1 83 . 1 1 13 13 LYS HB3 H 1 1.665 . . 1 . . . . . . . . . 4203 1 84 . 1 1 13 13 LYS HG2 H 1 1.232 . . 1 . . . . . . . . . 4203 1 85 . 1 1 13 13 LYS HG3 H 1 1.232 . . 1 . . . . . . . . . 4203 1 86 . 1 1 13 13 LYS HD2 H 1 1.530 . . 1 . . . . . . . . . 4203 1 87 . 1 1 13 13 LYS HD3 H 1 1.530 . . 1 . . . . . . . . . 4203 1 88 . 1 1 13 13 LYS HE2 H 1 2.843 . . 1 . . . . . . . . . 4203 1 89 . 1 1 13 13 LYS HE3 H 1 2.843 . . 1 . . . . . . . . . 4203 1 90 . 1 1 14 14 TYR H H 1 8.579 . . 1 . . . . . . . . . 4203 1 91 . 1 1 14 14 TYR HA H 1 4.622 . . 1 . . . . . . . . . 4203 1 92 . 1 1 14 14 TYR HB2 H 1 2.909 . . 1 . . . . . . . . . 4203 1 93 . 1 1 14 14 TYR HB3 H 1 3.008 . . 1 . . . . . . . . . 4203 1 94 . 1 1 14 14 TYR HD1 H 1 7.079 . . 1 . . . . . . . . . 4203 1 95 . 1 1 14 14 TYR HD2 H 1 7.079 . . 1 . . . . . . . . . 4203 1 96 . 1 1 14 14 TYR HE1 H 1 6.750 . . 1 . . . . . . . . . 4203 1 97 . 1 1 14 14 TYR HE2 H 1 6.750 . . 1 . . . . . . . . . 4203 1 98 . 1 1 15 15 GLN H H 1 8.503 . . 1 . . . . . . . . . 4203 1 99 . 1 1 15 15 GLN HA H 1 4.203 . . 1 . . . . . . . . . 4203 1 100 . 1 1 15 15 GLN HB2 H 1 1.866 . . 1 . . . . . . . . . 4203 1 101 . 1 1 15 15 GLN HB3 H 1 2.014 . . 1 . . . . . . . . . 4203 1 102 . 1 1 15 15 GLN HG2 H 1 2.230 . . 1 . . . . . . . . . 4203 1 103 . 1 1 15 15 GLN HG3 H 1 2.230 . . 1 . . . . . . . . . 4203 1 stop_ save_ save_chemical_shift_assignment_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_two _Assigned_chem_shift_list.Entry_ID 4203 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 '1H NOESY' 1 $sample_one . 4203 2 2 '1H TOCY' 1 $sample_one . 4203 2 3 '1H DQF-COSY' 1 $sample_one . 4203 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 . 2 2 1 1 3NF H H 1 8.360 . . 1 . . . . . . . . . 4203 2 2 . 2 2 1 1 3NF HA H 1 4.477 . . 1 . . . . . . . . . 4203 2 3 . 2 2 1 1 3NF HB2 H 1 2.928 . . 1 . . . . . . . . . 4203 2 4 . 2 2 1 1 3NF HB3 H 1 2.976 . . 1 . . . . . . . . . 4203 2 5 . 2 2 1 1 3NF HD1 H 1 7.103 . . 1 . . . . . . . . . 4203 2 6 . 2 2 1 1 3NF HD2 H 1 7.103 . . 1 . . . . . . . . . 4203 2 7 . 2 2 1 1 3NF HE1 H 1 6.813 . . 1 . . . . . . . . . 4203 2 8 . 2 2 1 1 3NF HE2 H 1 6.813 . . 1 . . . . . . . . . 4203 2 9 . 2 2 2 2 GLU H H 1 8.497 . . 1 . . . . . . . . . 4203 2 10 . 2 2 2 2 GLU HA H 1 4.191 . . 1 . . . . . . . . . 4203 2 11 . 2 2 2 2 GLU HB2 H 1 1.866 . . 1 . . . . . . . . . 4203 2 12 . 2 2 2 2 GLU HB3 H 1 1.965 . . 1 . . . . . . . . . 4203 2 13 . 2 2 2 2 GLU HG2 H 1 2.204 . . 1 . . . . . . . . . 4203 2 14 . 2 2 2 2 GLU HG3 H 1 2.204 . . 1 . . . . . . . . . 4203 2 15 . 2 2 3 3 GLN H H 1 8.387 . . 1 . . . . . . . . . 4203 2 16 . 2 2 3 3 GLN HA H 1 4.218 . . 1 . . . . . . . . . 4203 2 17 . 2 2 3 3 GLN HB2 H 1 1.965 . . 1 . . . . . . . . . 4203 2 18 . 2 2 3 3 GLN HB3 H 1 2.061 . . 1 . . . . . . . . . 4203 2 19 . 2 2 3 3 GLN HG2 H 1 2.353 . . 1 . . . . . . . . . 4203 2 20 . 2 2 3 3 GLN HG3 H 1 2.353 . . 1 . . . . . . . . . 4203 2 21 . 2 2 3 3 GLN HE21 H 1 7.000 . . 1 . . . . . . . . . 4203 2 22 . 2 2 3 3 GLN HE22 H 1 7.719 . . 1 . . . . . . . . . 4203 2 23 . 2 2 4 4 ALA H H 1 8.414 . . 1 . . . . . . . . . 4203 2 24 . 2 2 4 4 ALA HA H 1 4.258 . . 1 . . . . . . . . . 4203 2 25 . 2 2 4 4 ALA HB1 H 1 1.338 . . 1 . . . . . . . . . 4203 2 26 . 2 2 4 4 ALA HB2 H 1 1.338 . . 1 . . . . . . . . . 4203 2 27 . 2 2 4 4 ALA HB3 H 1 1.338 . . 1 . . . . . . . . . 4203 2 28 . 2 2 5 5 ILE H H 1 8.228 . . 1 . . . . . . . . . 4203 2 29 . 2 2 5 5 ILE HA H 1 3.927 . . 1 . . . . . . . . . 4203 2 30 . 2 2 5 5 ILE HB H 1 1.620 . . 1 . . . . . . . . . 4203 2 31 . 2 2 5 5 ILE HG12 H 1 1.025 . . 1 . . . . . . . . . 4203 2 32 . 2 2 5 5 ILE HG13 H 1 1.386 . . 1 . . . . . . . . . 4203 2 33 . 2 2 5 5 ILE HG21 H 1 0.393 . . 1 . . . . . . . . . 4203 2 34 . 2 2 5 5 ILE HG22 H 1 0.393 . . 1 . . . . . . . . . 4203 2 35 . 2 2 5 5 ILE HG23 H 1 0.393 . . 1 . . . . . . . . . 4203 2 36 . 2 2 5 5 ILE HD11 H 1 0.757 . . 1 . . . . . . . . . 4203 2 37 . 2 2 5 5 ILE HD12 H 1 0.757 . . 1 . . . . . . . . . 4203 2 38 . 2 2 5 5 ILE HD13 H 1 0.757 . . 1 . . . . . . . . . 4203 2 39 . 2 2 6 6 VAL H H 1 8.216 . . 1 . . . . . . . . . 4203 2 40 . 2 2 6 6 VAL HA H 1 4.046 . . 1 . . . . . . . . . 4203 2 41 . 2 2 6 6 VAL HB H 1 1.904 . . 1 . . . . . . . . . 4203 2 42 . 2 2 6 6 VAL HG11 H 1 0.796 . . 1 . . . . . . . . . 4203 2 43 . 2 2 6 6 VAL HG12 H 1 0.796 . . 1 . . . . . . . . . 4203 2 44 . 2 2 6 6 VAL HG13 H 1 0.796 . . 1 . . . . . . . . . 4203 2 45 . 2 2 6 6 VAL HG21 H 1 0.852 . . 1 . . . . . . . . . 4203 2 46 . 2 2 6 6 VAL HG22 H 1 0.852 . . 1 . . . . . . . . . 4203 2 47 . 2 2 6 6 VAL HG23 H 1 0.852 . . 1 . . . . . . . . . 4203 2 48 . 2 2 7 7 TRP H H 1 8.516 . . 1 . . . . . . . . . 4203 2 49 . 2 2 7 7 TRP HA H 1 4.349 . . 1 . . . . . . . . . 4203 2 50 . 2 2 7 7 TRP HB2 H 1 3.040 . . 1 . . . . . . . . . 4203 2 51 . 2 2 7 7 TRP HB3 H 1 3.338 . . 1 . . . . . . . . . 4203 2 52 . 2 2 8 8 PRO HA H 1 4.449 . . 1 . . . . . . . . . 4203 2 53 . 2 2 8 8 PRO HB2 H 1 1.890 . . 1 . . . . . . . . . 4203 2 54 . 2 2 8 8 PRO HB3 H 1 2.268 . . 1 . . . . . . . . . 4203 2 55 . 2 2 8 8 PRO HG2 H 1 2.005 . . 1 . . . . . . . . . 4203 2 56 . 2 2 8 8 PRO HG3 H 1 2.005 . . 1 . . . . . . . . . 4203 2 57 . 2 2 8 8 PRO HD2 H 1 3.603 . . 1 . . . . . . . . . 4203 2 58 . 2 2 8 8 PRO HD3 H 1 3.777 . . 1 . . . . . . . . . 4203 2 59 . 2 2 9 9 LEU H H 1 8.432 . . 1 . . . . . . . . . 4203 2 60 . 2 2 9 9 LEU HA H 1 4.613 . . 1 . . . . . . . . . 4203 2 61 . 2 2 9 9 LEU HB2 H 1 1.635 . . 1 . . . . . . . . . 4203 2 62 . 2 2 9 9 LEU HB3 H 1 1.635 . . 1 . . . . . . . . . 4203 2 63 . 2 2 9 9 LEU HG H 1 1.752 . . 1 . . . . . . . . . 4203 2 64 . 2 2 9 9 LEU HD11 H 1 0.971 . . 1 . . . . . . . . . 4203 2 65 . 2 2 9 9 LEU HD12 H 1 0.971 . . 1 . . . . . . . . . 4203 2 66 . 2 2 9 9 LEU HD13 H 1 0.971 . . 1 . . . . . . . . . 4203 2 67 . 2 2 9 9 LEU HD21 H 1 0.971 . . 1 . . . . . . . . . 4203 2 68 . 2 2 9 9 LEU HD22 H 1 0.971 . . 1 . . . . . . . . . 4203 2 69 . 2 2 9 9 LEU HD23 H 1 0.971 . . 1 . . . . . . . . . 4203 2 70 . 2 2 10 10 PRO HA H 1 4.395 . . 1 . . . . . . . . . 4203 2 71 . 2 2 10 10 PRO HB2 H 1 1.888 . . 1 . . . . . . . . . 4203 2 72 . 2 2 10 10 PRO HB3 H 1 2.289 . . 1 . . . . . . . . . 4203 2 73 . 2 2 10 10 PRO HG2 H 1 2.032 . . 1 . . . . . . . . . 4203 2 74 . 2 2 10 10 PRO HG3 H 1 2.032 . . 1 . . . . . . . . . 4203 2 75 . 2 2 10 10 PRO HD2 H 1 3.676 . . 1 . . . . . . . . . 4203 2 76 . 2 2 10 10 PRO HD3 H 1 3.863 . . 1 . . . . . . . . . 4203 2 77 . 2 2 11 11 ASN H H 1 8.598 . . 1 . . . . . . . . . 4203 2 78 . 2 2 11 11 ASN HA H 1 4.638 . . 1 . . . . . . . . . 4203 2 79 . 2 2 11 11 ASN HB2 H 1 2.781 . . 1 . . . . . . . . . 4203 2 80 . 2 2 11 11 ASN HB3 H 1 2.814 . . 1 . . . . . . . . . 4203 2 81 . 2 2 11 11 ASN HD21 H 1 7.019 . . 1 . . . . . . . . . 4203 2 82 . 2 2 11 11 ASN HD22 H 1 7.739 . . 1 . . . . . . . . . 4203 2 83 . 2 2 12 12 LYS H H 1 8.457 . . 1 . . . . . . . . . 4203 2 84 . 2 2 12 12 LYS HA H 1 4.288 . . 1 . . . . . . . . . 4203 2 85 . 2 2 12 12 LYS HB2 H 1 1.735 . . 1 . . . . . . . . . 4203 2 86 . 2 2 12 12 LYS HB3 H 1 1.826 . . 1 . . . . . . . . . 4203 2 87 . 2 2 12 12 LYS HG2 H 1 1.423 . . 1 . . . . . . . . . 4203 2 88 . 2 2 12 12 LYS HG3 H 1 1.423 . . 1 . . . . . . . . . 4203 2 89 . 2 2 12 12 LYS HD2 H 1 1.657 . . 1 . . . . . . . . . 4203 2 90 . 2 2 12 12 LYS HD3 H 1 1.657 . . 1 . . . . . . . . . 4203 2 91 . 2 2 12 12 LYS HE2 H 1 2.962 . . 1 . . . . . . . . . 4203 2 92 . 2 2 12 12 LYS HE3 H 1 2.962 . . 1 . . . . . . . . . 4203 2 93 . 2 2 13 13 ARG H H 1 8.485 . . 1 . . . . . . . . . 4203 2 94 . 2 2 13 13 ARG HA H 1 4.340 . . 1 . . . . . . . . . 4203 2 95 . 2 2 13 13 ARG HB2 H 1 1.766 . . 1 . . . . . . . . . 4203 2 96 . 2 2 13 13 ARG HB3 H 1 1.844 . . 1 . . . . . . . . . 4203 2 97 . 2 2 13 13 ARG HG2 H 1 1.585 . . 1 . . . . . . . . . 4203 2 98 . 2 2 13 13 ARG HG3 H 1 1.638 . . 1 . . . . . . . . . 4203 2 99 . 2 2 13 13 ARG HD2 H 1 3.160 . . 1 . . . . . . . . . 4203 2 100 . 2 2 13 13 ARG HD3 H 1 3.160 . . 1 . . . . . . . . . 4203 2 101 . 2 2 13 13 ARG HE H 1 7.272 . . 1 . . . . . . . . . 4203 2 102 . 2 2 14 14 CYS H H 1 8.570 . . 1 . . . . . . . . . 4203 2 103 . 2 2 14 14 CYS HA H 1 4.730 . . 1 . . . . . . . . . 4203 2 104 . 2 2 14 14 CYS HB2 H 1 2.910 . . 1 . . . . . . . . . 4203 2 105 . 2 2 14 14 CYS HB3 H 1 3.281 . . 1 . . . . . . . . . 4203 2 106 . 2 2 15 15 SET H H 1 8.502 . . 1 . . . . . . . . . 4203 2 107 . 2 2 15 15 SET HA H 1 4.415 . . 1 . . . . . . . . . 4203 2 108 . 2 2 15 15 SET HB2 H 1 3.857 . . 1 . . . . . . . . . 4203 2 109 . 2 2 15 15 SET HB3 H 1 3.901 . . 1 . . . . . . . . . 4203 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_one _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_one _Coupling_constant_list.Entry_ID 4203 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_one _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '1H NOESY' 1 $sample_one . 4203 1 2 '1H TOCY' 1 $sample_one . 4203 1 3 '1H DQF-COSY' 1 $sample_one . 4203 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLU H H 1 . . 1 1 2 2 GLU HA H 1 . 4.2 . . 0.1 . . . . . . . . . . . . . 4203 1 2 3JHNHA . 1 1 3 3 GLY H H 1 . . 1 1 3 3 GLY HA H 1 . 5.8 . . 0.1 . . . . . . . . . . . . . 4203 1 3 3JHNHA . 1 1 4 4 TYR H H 1 . . 1 1 4 4 TYR HA H 1 . 5.4 . . 0.1 . . . . . . . . . . . . . 4203 1 4 3JHNHA . 1 1 5 5 LEU H H 1 . . 1 1 5 5 LEU HA H 1 . 6.7 . . 0.1 . . . . . . . . . . . . . 4203 1 5 3JHNHA . 1 1 6 6 VAL H H 1 . . 1 1 6 6 VAL HA H 1 . 7.2 . . 0.1 . . . . . . . . . . . . . 4203 1 6 3JHNHA . 1 1 7 7 ASP H H 1 . . 1 1 7 7 ASP HA H 1 . 5.8 . . 0.1 . . . . . . . . . . . . . 4203 1 7 3JHNHA . 1 1 8 8 LYS H H 1 . . 1 1 8 8 LYS HA H 1 . 6.8 . . 0.1 . . . . . . . . . . . . . 4203 1 8 3JHNHA . 1 1 9 9 ASN H H 1 . . 1 1 9 9 ASN HA H 1 . 6.0 . . 0.1 . . . . . . . . . . . . . 4203 1 9 3JHNHA . 1 1 10 10 THR H H 1 . . 1 1 10 10 THR HA H 1 . 7.6 . . 0.1 . . . . . . . . . . . . . 4203 1 10 3JHNHA . 1 1 11 11 GLY H H 1 . . 1 1 11 11 GLY HA H 1 . 7.4 . . 0.1 . . . . . . . . . . . . . 4203 1 11 3JHNHA . 1 1 12 12 CYS H H 1 . . 1 1 12 12 CYS HA H 1 . 6.8 . . 0.1 . . . . . . . . . . . . . 4203 1 12 3JHNHA . 1 1 13 13 LYS H H 1 . . 1 1 13 13 LYS HA H 1 . 6.0 . . 0.1 . . . . . . . . . . . . . 4203 1 13 3JHNHA . 1 1 14 14 TYR H H 1 . . 1 1 14 14 TYR HA H 1 . 7.5 . . 0.1 . . . . . . . . . . . . . 4203 1 stop_ save_ save_coupling_constants_two _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_two _Coupling_constant_list.Entry_ID 4203 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_one _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '1H NOESY' 1 $sample_one . 4203 2 2 '1H TOCY' 1 $sample_one . 4203 2 3 '1H DQF-COSY' 1 $sample_one . 4203 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 2 2 1 1 3NF H H 1 . . 2 2 1 1 3NF HA H 1 . 5.2 . . 0.1 . . . . . . . . . . . . . 4203 2 2 3JHNHA . 2 2 3 3 GLN H H 1 . . 2 2 3 3 GLN HA H 1 . 5.0 . . 0.1 . . . . . . . . . . . . . 4203 2 3 3JHNHA . 2 2 4 4 ALA H H 1 . . 2 2 4 4 ALA HA H 1 . 5.8 . . 0.1 . . . . . . . . . . . . . 4203 2 4 3JHNHA . 2 2 5 5 ILE H H 1 . . 2 2 5 5 ILE HA H 1 . 6.1 . . 0.1 . . . . . . . . . . . . . 4203 2 5 3JHNHA . 2 2 6 6 VAL H H 1 . . 2 2 6 6 VAL HA H 1 . 8.0 . . 0.1 . . . . . . . . . . . . . 4203 2 6 3JHNHA . 2 2 12 12 LYS H H 1 . . 2 2 12 12 LYS HA H 1 . 9.1 . . 0.1 . . . . . . . . . . . . . 4203 2 7 3JHNHA . 2 2 13 13 ARG H H 1 . . 2 2 13 13 ARG HA H 1 . 6.6 . . 0.1 . . . . . . . . . . . . . 4203 2 8 3JHNHA . 2 2 15 15 SET H H 1 . . 2 2 15 15 SET HA H 1 . 6.5 . . 0.1 . . . . . . . . . . . . . 4203 2 stop_ save_