data_28125 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28125 _Entry.Title ; Kynurenine-containing peptide for random coil chemical shifts at pH 2.3 and 7.4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-01 _Entry.Accession_date 2020-06-01 _Entry.Last_release_date 2020-06-01 _Entry.Original_release_date 2020-06-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Kynurenine is an oxidation product of tryptophan' _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 Arthur Hinterholzer . . . . 28125 2 Vesna Stanojlovic . . . . 28125 3 Chiara Cabrele . . . . 28125 4 Mario Schubert . . . . 28125 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 28125 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 28125 '1H chemical shifts' 35 28125 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 . . 2020-10-05 . original BMRB . 28125 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28123 'Methionine sulfoxide-containing peptide (with Gly as succeeding residue)' 28125 BMRB 28124 '5-Hydroxytryptophan-containing peptide' 28125 BMRB 28126 'Methionine sulfoxide-containing peptide (with Ala as succeeding residue)' 28125 BMRB 28127 'Methionine sulfoxide-containing peptide (with Pro as succeeding residue)' 28125 BMRB 28128 'Methionine sulfone-containing peptide' 28125 BMRB 28129 'N-formylkynurenine-containing peptide' 28125 BMRB 28130 'Oxindolylalanine-containing peptide' 28125 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28125 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32530275 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Identification and Quantification of Oxidation Products in Full-Length Biotherapeutic Antibodies by NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Anal. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 92 _Citation.Journal_issue 14 _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 9666 _Citation.Page_last 9673 _Citation.Year 2020 _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 Arthur Hinterholzer . . . . 28125 1 2 Vesna Stanojlovic . . . . 28125 1 3 Christof Regl . . . . 28125 1 4 Christian Huber . G. . . 28125 1 5 Chiara Cabrele . . . . 28125 1 6 Mario Schubert . . . . 28125 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28125 _Assembly.ID 1 _Assembly.Name KYN_pep _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 KYN_pep 1 $KYN_pep A . yes denatured no no . . . 28125 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KYN_pep _Entity.Sf_category entity _Entity.Sf_framecode KYN_pep _Entity.Entry_ID 28125 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KYN_pep _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 ; XGGXGGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ACE-GLY-GLY-KYN-GLY-GLY-NH2 _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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_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 . ACE . 28125 1 2 . GLY . 28125 1 3 . GLY . 28125 1 4 . KYN . 28125 1 5 . GLY . 28125 1 6 . GLY . 28125 1 7 . NH2 . 28125 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 28125 1 . GLY 2 2 28125 1 . GLY 3 3 28125 1 . KYN 4 4 28125 1 . GLY 5 5 28125 1 . GLY 6 6 28125 1 . NH2 7 7 28125 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 28125 _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 $KYN_pep . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 28125 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 28125 _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 $KYN_pep . 'chemical synthesis' . . . . . . . . . . . . . . . . 28125 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 28125 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 28125 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 28125 ACE CC=O SMILES_CANONICAL CACTVS 3.341 28125 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28125 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 28125 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 28125 ACE O=CC SMILES ACDLabs 10.04 28125 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 28125 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28125 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 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 28125 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 28125 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 28125 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 28125 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 28125 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 28125 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 28125 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 no N 1 . 28125 ACE 2 . SING C CH3 no N 2 . 28125 ACE 3 . SING C H no N 3 . 28125 ACE 4 . SING CH3 H1 no N 4 . 28125 ACE 5 . SING CH3 H2 no N 5 . 28125 ACE 6 . SING CH3 H3 no N 6 . 28125 ACE stop_ save_ save_chem_comp_KYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KYN _Chem_comp.Entry_ID 28125 _Chem_comp.ID KYN _Chem_comp.Provenance PDB _Chem_comp.Name '(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code KYN _Chem_comp.PDB_code KYN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-05-02 _Chem_comp.Modified_date 2013-05-02 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code KYN _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 _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 TRP _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms L-KYNURENINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N2 O3' _Chem_comp.Formula_weight 208.214 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3E2Z _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=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 InChI InChI 1.03 28125 KYN N[C@@H](CC(=O)c1ccccc1N)C(O)=O SMILES_CANONICAL CACTVS 3.370 28125 KYN N[CH](CC(=O)c1ccccc1N)C(O)=O SMILES CACTVS 3.370 28125 KYN O=C(c1ccccc1N)CC(C(=O)O)N SMILES ACDLabs 12.01 28125 KYN YGPSJZOEDVAXAB-QMMMGPOBSA-N InChIKey InChI 1.03 28125 KYN c1ccc(c(c1)C(=O)CC(C(=O)O)N)N SMILES 'OpenEye OEToolkits' 1.7.6 28125 KYN c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 28125 KYN 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-4-(2-aminophenyl)-4-oxobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 28125 KYN '(2S)-4-(2-aminophenyl)-2-azanyl-4-oxidanylidene-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 28125 KYN 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 no no . . . . 20.975 . -29.229 . 9.055 . -3.512 0.418 0.172 1 . 28125 KYN N N N N . N . . N 0 . . . 1 no no . . . . 19.903 . -29.713 . 7.059 . -2.383 -1.334 -1.077 2 . 28125 KYN OXT OXT OXT O . O . . N 0 . . . 1 no yes . . . . 21.127 . -29.714 . 10.187 . -3.862 0.994 1.333 3 . 28125 KYN C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 22.556 . -31.195 . 6.247 . 0.184 -0.481 0.069 4 . 28125 KYN N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 24.793 . -29.565 . 6.700 . 2.536 -2.043 0.412 5 . 28125 KYN O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 21.653 . -31.982 . 6.035 . 0.062 -1.683 0.176 6 . 28125 KYN CA CA CA CA . C . . S 0 . . . 1 no no . . . . 21.000 . -30.140 . 7.888 . -2.295 -0.468 0.106 7 . 28125 KYN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 22.317 . -29.989 . 7.132 . -1.038 0.399 0.011 8 . 28125 KYN CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 24.958 . -30.623 . 5.876 . 2.666 -0.684 0.170 9 . 28125 KYN CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 25.280 . -32.796 . 4.187 . 2.928 2.041 -0.315 10 . 28125 KYN CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 26.195 . -30.870 . 5.294 . 3.926 -0.105 0.093 11 . 28125 KYN CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 23.888 . -31.455 . 5.619 . 1.522 0.117 -0.004 12 . 28125 KYN CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 26.358 . -31.959 . 4.445 . 4.053 1.247 -0.148 13 . 28125 KYN CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 24.048 . -32.541 . 4.777 . 1.670 1.488 -0.248 14 . 28125 KYN O O O OXT . O . . N 0 . . . 1 no no . . . . 20.756 . -28.035 . 8.949 . -4.176 0.607 -0.820 15 . 28125 KYN H H H HN . H . . N 0 . . . 1 no no . . . . 19.857 . -30.289 . 6.243 . -3.170 -1.962 -1.008 16 . 28125 KYN H2 H2 H2 HNA . H . . N 0 . . . 1 no yes . . . . 19.048 . -29.792 . 7.571 . -2.431 -0.787 -1.923 17 . 28125 KYN HXT HXT HXT HO . H . . N 0 . . . 1 no yes . . . . 21.043 . -29.029 . 10.840 . -4.650 1.554 1.326 18 . 28125 KYN HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 23.848 . -29.540 . 7.026 . 3.321 -2.579 0.605 19 . 28125 KYN HN1A HN1A HN1A HN1A . H . . N 0 . . . 0 no no . . . . 25.412 . -29.651 . 7.481 . 1.659 -2.459 0.387 20 . 28125 KYN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 20.871 . -31.184 . 8.210 . -2.245 -1.083 1.004 21 . 28125 KYN HB HB HB HB . H . . N 0 . . . 1 no no . . . . 23.142 . -29.900 . 7.854 . -1.018 1.103 0.842 22 . 28125 KYN HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 22.276 . -29.084 . 6.508 . -1.046 0.948 -0.931 23 . 28125 KYN HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 25.399 . -33.644 . 3.529 . 3.041 3.099 -0.503 24 . 28125 KYN HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 27.030 . -30.217 . 5.501 . 4.808 -0.715 0.222 25 . 28125 KYN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 27.317 . -32.153 . 3.989 . 5.036 1.692 -0.203 26 . 28125 KYN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 23.211 . -33.194 . 4.577 . 0.797 2.111 -0.378 27 . 28125 KYN 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 CA C no N 1 . 28125 KYN 2 . DOUB O C no N 2 . 28125 KYN 3 . SING C OXT no N 3 . 28125 KYN 4 . SING N CA no N 4 . 28125 KYN 5 . SING N H no N 5 . 28125 KYN 6 . SING N H2 no N 6 . 28125 KYN 7 . SING OXT HXT no N 7 . 28125 KYN 8 . SING CD2 C1 no N 8 . 28125 KYN 9 . DOUB O2 C1 no N 9 . 28125 KYN 10 . SING C1 CB no N 10 . 28125 KYN 11 . SING CG N1 no N 11 . 28125 KYN 12 . SING N1 HN1 no N 12 . 28125 KYN 13 . SING N1 HN1A no N 13 . 28125 KYN 14 . SING CB CA no N 14 . 28125 KYN 15 . SING CA HA no N 15 . 28125 KYN 16 . SING CB HB no N 16 . 28125 KYN 17 . SING CB HBA no N 17 . 28125 KYN 18 . DOUB CD1 CG yes N 18 . 28125 KYN 19 . SING CD2 CG yes N 19 . 28125 KYN 20 . DOUB CZ CE1 yes N 20 . 28125 KYN 21 . SING CZ CE2 yes N 21 . 28125 KYN 22 . SING CZ HZ no N 22 . 28125 KYN 23 . SING CE1 CD1 yes N 23 . 28125 KYN 24 . SING CD1 HD1 no N 24 . 28125 KYN 25 . DOUB CE2 CD2 yes N 25 . 28125 KYN 26 . SING CE1 HE1 no N 26 . 28125 KYN 27 . SING CE2 HE2 no N 27 . 28125 KYN stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 28125 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 28125 NH2 N SMILES ACDLabs 10.04 28125 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 28125 NH2 [NH2] SMILES CACTVS 3.341 28125 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 28125 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 28125 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28125 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 28125 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28125 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 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 28125 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 28125 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 28125 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 . 28125 NH2 2 . SING N HN2 no N 2 . 28125 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28125 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 KYN_pep 'natural abundance' . . 1 $KYN_pep . . 4 . . mM . . . . 28125 1 2 urea '[U-100% 2H]' . . . . . . 7 . . M . . . . 28125 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 28125 _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 . M 28125 1 pH 2.3 . pH 28125 1 pressure 1 . atm 28125 1 temperature 298 . K 28125 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 28125 _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 . M 28125 2 pH 7.4 . pH 28125 2 pressure 1 . atm 28125 2 temperature 298 . K 28125 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28125 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28125 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28125 1 . processing 28125 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28125 _Software.ID 2 _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 . . 28125 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28125 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28125 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28125 _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 spectrometer_1 Bruker Avance . 600 . . . 28125 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 28125 _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 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28125 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28125 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28125 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28125 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28125 1 6 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28125 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 28125 _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 0.00 na indirect 0.251449530 . . . . . 28125 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28125 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_chem_shift_list_pH_2_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_2_3 _Assigned_chem_shift_list.Entry_ID 28125 _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-13C HSQC' . . . 28125 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 H1 H 1 2.050 0.005 . 1 . . . . . 1 ACE H1 . 28125 1 2 . 1 . 1 1 1 ACE H2 H 1 2.050 0.005 . 1 . . . . . 1 ACE H2 . 28125 1 3 . 1 . 1 1 1 ACE H3 H 1 2.050 0.005 . 1 . . . . . 1 ACE H3 . 28125 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.435 0.100 . 1 . . . . . 1 ACE CH3 . 28125 1 5 . 1 . 1 2 2 GLY HA2 H 1 3.954 0.005 . 5 . . . . . 2 GLY HA . 28125 1 6 . 1 . 1 2 2 GLY HA3 H 1 3.954 0.005 . 5 . . . . . 2 GLY HA . 28125 1 7 . 1 . 1 2 2 GLY CA C 13 45.369 0.100 . 5 . . . . . 2 GLY CA . 28125 1 8 . 1 . 1 3 3 GLY HA2 H 1 4.008 0.005 . 5 . . . . . 3 GLY HA . 28125 1 9 . 1 . 1 3 3 GLY HA3 H 1 4.008 0.005 . 5 . . . . . 3 GLY HA . 28125 1 10 . 1 . 1 3 3 GLY CA C 13 45.297 0.100 . 5 . . . . . 3 GLY CA . 28125 1 11 . 1 . 1 4 4 KYN HA H 1 5.001 0.005 . 1 . . . . . 4 KYN HA . 28125 1 12 . 1 . 1 4 4 KYN HB H 1 3.688 0.005 . 1 . . . . . 4 KYN HB . 28125 1 13 . 1 . 1 4 4 KYN HD1 H 1 7.142 0.005 . 1 . . . . . 4 KYN HD1 . 28125 1 14 . 1 . 1 4 4 KYN HE1 H 1 7.574 0.005 . 1 . . . . . 4 KYN HE1 . 28125 1 15 . 1 . 1 4 4 KYN HE2 H 1 7.977 0.005 . 1 . . . . . 4 KYN HE2 . 28125 1 16 . 1 . 1 4 4 KYN HZ H 1 7.167 0.005 . 1 . . . . . 4 KYN HZ . 28125 1 17 . 1 . 1 4 4 KYN C C 13 176.393 0.100 . 1 . . . . . 4 KYN C . 28125 1 18 . 1 . 1 4 4 KYN C1 C 13 203.002 0.100 . 1 . . . . . 4 KYN C1 . 28125 1 19 . 1 . 1 4 4 KYN CA C 13 52.485 0.100 . 1 . . . . . 4 KYN CA . 28125 1 20 . 1 . 1 4 4 KYN CB C 13 43.059 0.100 . 1 . . . . . 4 KYN CB . 28125 1 21 . 1 . 1 4 4 KYN CG C 13 144.811 0.100 . 1 . . . . . 4 KYN CG . 28125 1 22 . 1 . 1 4 4 KYN CD1 C 13 123.707 0.100 . 1 . . . . . 4 KYN CD1 . 28125 1 23 . 1 . 1 4 4 KYN CD2 C 13 124.375 0.100 . 1 . . . . . 4 KYN CD2 . 28125 1 24 . 1 . 1 4 4 KYN CE1 C 13 138.265 0.100 . 1 . . . . . 4 KYN CE1 . 28125 1 25 . 1 . 1 4 4 KYN CE2 C 13 134.368 0.100 . 1 . . . . . 4 KYN CE2 . 28125 1 26 . 1 . 1 4 4 KYN CZ C 13 124.829 0.100 . 1 . . . . . 4 KYN CZ . 28125 1 27 . 1 . 1 5 5 GLY HA2 H 1 4.008 0.005 . 5 . . . . . 5 GLY HA . 28125 1 28 . 1 . 1 5 5 GLY HA3 H 1 4.008 0.005 . 5 . . . . . 5 GLY HA . 28125 1 29 . 1 . 1 5 5 GLY CA C 13 45.297 0.100 . 5 . . . . . 5 GLY CA . 28125 1 30 . 1 . 1 6 6 GLY HA2 H 1 3.950 0.005 . 5 . . . . . 6 GLY HA . 28125 1 31 . 1 . 1 6 6 GLY HA3 H 1 3.950 0.005 . 5 . . . . . 6 GLY HA . 28125 1 32 . 1 . 1 6 6 GLY CA C 13 44.768 0.100 . 5 . . . . . 6 GLY CA . 28125 1 stop_ save_ save_assigned_chem_shift_list_pH_7_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7_4 _Assigned_chem_shift_list.Entry_ID 28125 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D 1H-13C HSQC' . . . 28125 2 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 H1 H 1 2.047 0.005 . 1 . . . . . 1 ACE H1 . 28125 2 2 . 1 . 1 1 1 ACE H2 H 1 2.047 0.005 . 1 . . . . . 1 ACE H2 . 28125 2 3 . 1 . 1 1 1 ACE H3 H 1 2.047 0.005 . 1 . . . . . 1 ACE H3 . 28125 2 4 . 1 . 1 1 1 ACE CH3 C 13 24.433 0.100 . 1 . . . . . 1 ACE CH3 . 28125 2 5 . 1 . 1 2 2 GLY HA2 H 1 3.954 0.005 . 5 . . . . . 2 GLY HA . 28125 2 6 . 1 . 1 2 2 GLY HA3 H 1 3.954 0.005 . 5 . . . . . 2 GLY HA . 28125 2 7 . 1 . 1 2 2 GLY CA C 13 45.349 0.100 . 5 . . . . . 2 GLY CA . 28125 2 8 . 1 . 1 3 3 GLY HA2 H 1 4.006 0.005 . 5 . . . . . 3 GLY HA . 28125 2 9 . 1 . 1 3 3 GLY HA3 H 1 4.006 0.005 . 5 . . . . . 3 GLY HA . 28125 2 10 . 1 . 1 3 3 GLY CA C 13 45.259 0.100 . 5 . . . . . 3 GLY CA . 28125 2 11 . 1 . 1 4 4 KYN HA H 1 4.964 0.005 . 1 . . . . . 4 KYN HA . 28125 2 12 . 1 . 1 4 4 KYN HB H 1 3.676 0.005 . 2 . . . . . 4 KYN HB . 28125 2 13 . 1 . 1 4 4 KYN HD1 H 1 6.783 0.005 . 1 . . . . . 4 KYN HD1 . 28125 2 14 . 1 . 1 4 4 KYN HE1 H 1 7.403 0.005 . 1 . . . . . 4 KYN HE1 . 28125 2 15 . 1 . 1 4 4 KYN HE2 H 1 7.818 0.005 . 1 . . . . . 4 KYN HE2 . 28125 2 16 . 1 . 1 4 4 KYN HZ H 1 6.846 0.005 . 1 . . . . . 4 KYN HZ . 28125 2 17 . 1 . 1 4 4 KYN HBA H 1 3.602 0.005 . 2 . . . . . 4 KYN HBA . 28125 2 18 . 1 . 1 4 4 KYN C1 C 13 202.986 0.100 . 1 . . . . . 4 KYN C1 . 28125 2 19 . 1 . 1 4 4 KYN CA C 13 52.671 0.100 . 1 . . . . . 4 KYN CA . 28125 2 20 . 1 . 1 4 4 KYN CB C 13 42.836 0.100 . 1 . . . . . 4 KYN CB . 28125 2 21 . 1 . 1 4 4 KYN CG C 13 153.204 0.100 . 1 . . . . . 4 KYN CG . 28125 2 22 . 1 . 1 4 4 KYN CD1 C 13 119.387 0.100 . 1 . . . . . 4 KYN CD1 . 28125 2 23 . 1 . 1 4 4 KYN CD2 C 13 120.098 0.100 . 1 . . . . . 4 KYN CD2 . 28125 2 24 . 1 . 1 4 4 KYN CE1 C 13 138.343 0.100 . 1 . . . . . 4 KYN CE1 . 28125 2 25 . 1 . 1 4 4 KYN CE2 C 13 134.162 0.100 . 1 . . . . . 4 KYN CE2 . 28125 2 26 . 1 . 1 4 4 KYN CZ C 13 120.662 0.100 . 1 . . . . . 4 KYN CZ . 28125 2 27 . 1 . 1 5 5 GLY HA2 H 1 4.006 0.005 . 5 . . . . . 5 GLY HA . 28125 2 28 . 1 . 1 5 5 GLY HA3 H 1 4.006 0.005 . 5 . . . . . 5 GLY HA . 28125 2 29 . 1 . 1 5 5 GLY CA C 13 45.259 0.100 . 5 . . . . . 5 GLY CA . 28125 2 30 . 1 . 1 6 6 GLY HA2 H 1 3.951 0.005 . 5 . . . . . 6 GLY HA . 28125 2 31 . 1 . 1 6 6 GLY HA3 H 1 3.951 0.005 . 5 . . . . . 6 GLY HA . 28125 2 32 . 1 . 1 6 6 GLY CA C 13 44.745 0.100 . 5 . . . . . 6 GLY CA . 28125 2 stop_ save_