data_28124 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28124 _Entry.Title ; 5-Hydroxytryptophan-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 '5-Hydroxytryptophan 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 . . . . 28124 2 Vesna Stanojlovic . . . . 28124 3 Chiara Cabrele . . . . 28124 4 Mario Schubert . . . . 28124 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 28124 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 28124 '1H chemical shifts' 36 28124 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 . 28124 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)' 28124 BMRB 28125 'Kynurenine-containing peptide' 28124 BMRB 28126 'Methionine sulfoxide-containing peptide (with Ala as succeeding residue)' 28124 BMRB 28127 'Methionine sulfoxide-containing peptide (with Pro as succeeding residue)' 28124 BMRB 28128 'Methionine sulfone-containing peptide' 28124 BMRB 28129 'N-formylkynurenine-containing peptide' 28124 BMRB 28130 'Oxindolylalanine-containing peptide' 28124 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28124 _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 . . . . 28124 1 2 Vesna Stanojlovic . . . . 28124 1 3 Christof Regl . . . . 28124 1 4 Christian Huber . G. . . 28124 1 5 Chiara Cabrele . . . . 28124 1 6 Mario Schubert . . . . 28124 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28124 _Assembly.ID 1 _Assembly.Name 4PQ_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 4PQ_pep 1 $4PQ_pep A . yes denatured no no . . . 28124 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_4PQ_pep _Entity.Sf_category entity _Entity.Sf_framecode 4PQ_pep _Entity.Entry_ID 28124 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 4PQ_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-4PQ-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 . 28124 1 2 . GLY . 28124 1 3 . GLY . 28124 1 4 . 4PQ . 28124 1 5 . GLY . 28124 1 6 . GLY . 28124 1 7 . NH2 . 28124 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 28124 1 . GLY 2 2 28124 1 . GLY 3 3 28124 1 . 4PQ 4 4 28124 1 . GLY 5 5 28124 1 . GLY 6 6 28124 1 . NH2 7 7 28124 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 28124 _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 $4PQ_pep . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 28124 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 28124 _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 $4PQ_pep . 'chemical synthesis' . . . . . . . . . . . . . . . . 28124 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 28124 _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 28124 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 28124 ACE CC=O SMILES_CANONICAL CACTVS 3.341 28124 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28124 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 28124 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 28124 ACE O=CC SMILES ACDLabs 10.04 28124 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 28124 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28124 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 . 28124 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 28124 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 28124 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 28124 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 28124 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 28124 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 28124 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 . 28124 ACE 2 . SING C CH3 no N 2 . 28124 ACE 3 . SING C H no N 3 . 28124 ACE 4 . SING CH3 H1 no N 4 . 28124 ACE 5 . SING CH3 H2 no N 5 . 28124 ACE 6 . SING CH3 H3 no N 6 . 28124 ACE stop_ save_ save_chem_comp_4PQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4PQ _Chem_comp.Entry_ID 28124 _Chem_comp.ID 4PQ _Chem_comp.Provenance PDB _Chem_comp.Name 5-hydroxy-L-tryptophan _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 4PQ _Chem_comp.PDB_code 4PQ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-01-07 _Chem_comp.Modified_date 2017-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4PQ _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/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 Oxitriptan _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 N2 O3' _Chem_comp.Formula_weight 220.225 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4ZAQ _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/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 InChI InChI 1.03 28124 4PQ LDCYZAJDBXYCGN-VIFPVBQESA-N InChIKey InChI 1.03 28124 4PQ NC(C(=O)O)Cc1cnc2ccc(cc12)O SMILES ACDLabs 12.01 28124 4PQ N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O SMILES_CANONICAL CACTVS 3.385 28124 4PQ N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O SMILES CACTVS 3.385 28124 4PQ c1cc2c(cc1O)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 28124 4PQ c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 28124 4PQ 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-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 28124 4PQ 5-hydroxy-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 12.01 28124 4PQ 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 N1 . N . . N 0 . . . 1 no no . . . . 8.636 . 5.737 . 84.122 . 1.463 -1.106 -1.010 1 . 28124 4PQ CA CA CA C1 . C . . S 0 . . . 1 no no . . . . 7.353 . 6.207 . 84.522 . 2.211 0.024 -0.444 2 . 28124 4PQ CB CB CB C2 . C . . N 0 . . . 1 no no . . . . 6.262 . 5.323 . 83.967 . 1.488 0.540 0.802 3 . 28124 4PQ CG CG CG C3 . C . . N 0 . . . 1 yes no . . . . 6.428 . 3.869 . 84.340 . 0.148 1.105 0.408 4 . 28124 4PQ CD1 CD1 CD1 C4 . C . . N 0 . . . 1 yes no . . . . 6.167 . 3.340 . 85.540 . -0.131 2.393 0.149 5 . 28124 4PQ NE1 NE1 NE1 N2 . N . . N 0 . . . 1 yes no . . . . 6.434 . 2.027 . 85.385 . -1.452 2.528 -0.176 6 . 28124 4PQ CE2 CE2 CE2 C5 . C . . N 0 . . . 1 yes no . . . . 6.870 . 1.676 . 84.089 . -2.073 1.297 -0.133 7 . 28124 4PQ CZ2 CZ2 CZ2 C6 . C . . N 0 . . . 1 yes no . . . . 7.230 . 0.507 . 83.537 . -3.378 0.877 -0.371 8 . 28124 4PQ CH2 CH2 CH2 C7 . C . . N 0 . . . 1 yes no . . . . 7.643 . 0.464 . 82.202 . -3.706 -0.454 -0.245 9 . 28124 4PQ CZ3 CZ3 CZ3 C8 . C . . N 0 . . . 1 yes no . . . . 7.642 . 1.696 . 81.457 . -2.742 -1.391 0.119 10 . 28124 4PQ CE3 CE3 CE3 C9 . C . . N 0 . . . 1 yes no . . . . 7.243 . 2.928 . 82.060 . -1.441 -0.994 0.359 11 . 28124 4PQ CD2 CD2 CD2 C10 . C . . N 0 . . . 1 yes no . . . . 6.871 . 2.906 . 83.376 . -1.096 0.353 0.229 12 . 28124 4PQ C C C C11 . C . . N 0 . . . 1 no no . . . . 7.220 . 6.271 . 86.018 . 3.598 -0.428 -0.069 13 . 28124 4PQ OXT OXT OXT O1 . O . . N 0 . . . 1 no yes . . . . 8.228 . 6.125 . 86.741 . 4.580 0.475 0.085 14 . 28124 4PQ O O O O2 . O . . N 0 . . . 1 no no . . . . 6.093 . 6.488 . 86.526 . 3.828 -1.603 0.093 15 . 28124 4PQ OAD OAD OAD O3 . O . . N 0 . . . 1 no no . . . . 8.044 . 1.678 . 80.115 . -3.084 -2.701 0.245 16 . 28124 4PQ H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 9.343 . 6.335 . 84.499 . 1.885 -1.424 -1.870 17 . 28124 4PQ H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 8.771 . 4.806 . 84.462 . 1.389 -1.860 -0.344 18 . 28124 4PQ H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 7.202 . 7.221 . 84.124 . 2.276 0.823 -1.183 19 . 28124 4PQ H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 6.269 . 5.406 . 82.870 . 1.344 -0.281 1.505 20 . 28124 4PQ H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 5.295 . 5.675 . 84.355 . 2.087 1.320 1.273 21 . 28124 4PQ H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 5.822 . 3.847 . 86.429 . 0.583 3.202 0.192 22 . 28124 4PQ H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 6.332 . 1.361 . 86.124 . -1.888 3.364 -0.403 23 . 28124 4PQ H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 7.201 . -0.400 . 84.123 . -4.134 1.595 -0.654 24 . 28124 4PQ H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 7.953 . -0.464 . 81.744 . -4.720 -0.775 -0.430 25 . 28124 4PQ H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 7.235 . 3.848 . 81.494 . -0.695 -1.721 0.642 26 . 28124 4PQ HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 7.978 . 6.206 . 87.654 . 5.453 0.137 0.326 27 . 28124 4PQ H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 8.276 . 0.791 . 79.865 . -3.380 -2.947 1.132 28 . 28124 4PQ 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 OAD CZ3 no N 1 . 28124 4PQ 2 . DOUB CZ3 CE3 yes N 2 . 28124 4PQ 3 . SING CZ3 CH2 yes N 3 . 28124 4PQ 4 . SING CE3 CD2 yes N 4 . 28124 4PQ 5 . DOUB CH2 CZ2 yes N 5 . 28124 4PQ 6 . DOUB CD2 CE2 yes N 6 . 28124 4PQ 7 . SING CD2 CG yes N 7 . 28124 4PQ 8 . SING CZ2 CE2 yes N 8 . 28124 4PQ 9 . SING CB CG no N 9 . 28124 4PQ 10 . SING CB CA no N 10 . 28124 4PQ 11 . SING CE2 NE1 yes N 11 . 28124 4PQ 12 . SING N CA no N 12 . 28124 4PQ 13 . DOUB CG CD1 yes N 13 . 28124 4PQ 14 . SING CA C no N 14 . 28124 4PQ 15 . SING NE1 CD1 yes N 15 . 28124 4PQ 16 . DOUB C O no N 16 . 28124 4PQ 17 . SING C OXT no N 17 . 28124 4PQ 18 . SING N H1 no N 18 . 28124 4PQ 19 . SING N H2 no N 19 . 28124 4PQ 20 . SING CA H4 no N 20 . 28124 4PQ 21 . SING CB H5 no N 21 . 28124 4PQ 22 . SING CB H6 no N 22 . 28124 4PQ 23 . SING CD1 H7 no N 23 . 28124 4PQ 24 . SING NE1 H8 no N 24 . 28124 4PQ 25 . SING CZ2 H9 no N 25 . 28124 4PQ 26 . SING CH2 H10 no N 26 . 28124 4PQ 27 . SING CE3 H11 no N 27 . 28124 4PQ 28 . SING OXT HXT no N 28 . 28124 4PQ 29 . SING OAD H13 no N 29 . 28124 4PQ stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 28124 _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 28124 NH2 N SMILES ACDLabs 10.04 28124 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 28124 NH2 [NH2] SMILES CACTVS 3.341 28124 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 28124 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 28124 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28124 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 28124 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28124 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 . 28124 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 28124 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 28124 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 . 28124 NH2 2 . SING N HN2 no N 2 . 28124 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28124 _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 4PQ_pep 'natural abundance' . . 1 $4PQ_pep . . 4 . . mM . . . . 28124 1 2 urea '[U-100% 2H]' . . . . . . 7 . . M . . . . 28124 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 28124 _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 28124 1 pH 2.3 . pH 28124 1 pressure 1 . atm 28124 1 temperature 298 . K 28124 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 28124 _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 28124 2 pH 7.4 . pH 28124 2 pressure 1 . atm 28124 2 temperature 298 . K 28124 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28124 _Software.ID 1 _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 . . 28124 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28124 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28124 _Software.ID 2 _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' . . 28124 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28124 2 . processing 28124 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 28124 _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 28124 _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 . . . 28124 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 28124 _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 . . . . . . . . . . . . . . . . 28124 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28124 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28124 1 4 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28124 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28124 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28124 1 7 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28124 1 8 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28124 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 28124 _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 . . . . . 28124 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28124 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 28124 _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' . . . 28124 1 4 '2D 1H-13C HMBC' . . . 28124 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 2.075 0.005 . 1 . . . . . 1 ACE H . 28124 1 2 . 1 . 1 1 1 ACE H2 H 1 2.075 0.005 . 1 . . . . . 1 ACE H . 28124 1 3 . 1 . 1 1 1 ACE H3 H 1 2.075 0.005 . 1 . . . . . 1 ACE H . 28124 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.469 0.100 . 1 . . . . . 1 ACE C . 28124 1 5 . 1 . 1 2 2 GLY HA2 H 1 3.879 0.005 . 1 . . . . . 2 GLY HA . 28124 1 6 . 1 . 1 2 2 GLY HA3 H 1 3.879 0.005 . 1 . . . . . 2 GLY HA . 28124 1 7 . 1 . 1 2 2 GLY CA C 13 45.212 0.100 . 1 . . . . . 2 GLY CA . 28124 1 8 . 1 . 1 3 3 GLY HA2 H 1 4.010 0.005 . 1 . . . . . 3 GLY HA . 28124 1 9 . 1 . 1 3 3 GLY HA3 H 1 4.010 0.005 . 1 . . . . . 3 GLY HA . 28124 1 10 . 1 . 1 3 3 GLY CA C 13 45.226 0.100 . 1 . . . . . 3 GLY CA . 28124 1 11 . 1 . 1 4 4 4PQ H4 H 1 4.725 0.005 . 1 . . . . . 4 4PQ H4 . 28124 1 12 . 1 . 1 4 4 4PQ H5 H 1 3.207 0.005 . 2 . . . . . 4 4PQ H5 . 28124 1 13 . 1 . 1 4 4 4PQ H6 H 1 3.244 0.005 . 2 . . . . . 4 4PQ H6 . 28124 1 14 . 1 . 1 4 4 4PQ H7 H 1 7.250 0.005 . 1 . . . . . 4 4PQ H7 . 28124 1 15 . 1 . 1 4 4 4PQ H9 H 1 7.370 0.005 . 1 . . . . . 4 4PQ H9 . 28124 1 16 . 1 . 1 4 4 4PQ H10 H 1 6.840 0.005 . 1 . . . . . 4 4PQ H10 . 28124 1 17 . 1 . 1 4 4 4PQ H11 H 1 7.050 0.005 . 1 . . . . . 4 4PQ H11 . 28124 1 18 . 1 . 1 4 4 4PQ C C 13 176.634 0.100 . 1 . . . . . 4 4PQ C . 28124 1 19 . 1 . 1 4 4 4PQ CA C 13 57.526 0.100 . 1 . . . . . 4 4PQ CA . 28124 1 20 . 1 . 1 4 4 4PQ CB C 13 29.956 0.100 . 1 . . . . . 4 4PQ CB . 28124 1 21 . 1 . 1 4 4 4PQ CG C 13 110.986 0.100 . 1 . . . . . 4 4PQ CG . 28124 1 22 . 1 . 1 4 4 4PQ CD1 C 13 128.297 0.100 . 1 . . . . . 4 4PQ CD1 . 28124 1 23 . 1 . 1 4 4 4PQ CD2 C 13 130.316 0.100 . 1 . . . . . 4 4PQ CD2 . 28124 1 24 . 1 . 1 4 4 4PQ CE2 C 13 133.960 0.100 . 1 . . . . . 4 4PQ CE2 . 28124 1 25 . 1 . 1 4 4 4PQ CE3 C 13 105.277 0.100 . 1 . . . . . 4 4PQ CE3 . 28124 1 26 . 1 . 1 4 4 4PQ CZ2 C 13 115.486 0.100 . 1 . . . . . 4 4PQ CZ2 . 28124 1 27 . 1 . 1 4 4 4PQ CZ3 C 13 151.641 0.100 . 1 . . . . . 4 4PQ CZ3 . 28124 1 28 . 1 . 1 4 4 4PQ CH2 C 13 114.534 0.100 . 1 . . . . . 4 4PQ CH2 . 28124 1 29 . 1 . 1 5 5 GLY HA2 H 1 4.084 0.005 . 1 . . . . . 5 GLY HA . 28124 1 30 . 1 . 1 5 5 GLY HA3 H 1 4.084 0.005 . 1 . . . . . 5 GLY HA . 28124 1 31 . 1 . 1 5 5 GLY CA C 13 45.160 0.100 . 1 . . . . . 5 GLY CA . 28124 1 32 . 1 . 1 6 6 GLY HA2 H 1 3.938 0.005 . 1 . . . . . 6 GLY HA . 28124 1 33 . 1 . 1 6 6 GLY HA3 H 1 3.938 0.005 . 1 . . . . . 6 GLY HA . 28124 1 34 . 1 . 1 6 6 GLY CA C 13 44.762 0.100 . 1 . . . . . 6 GLY CA . 28124 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 28124 _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 5 '2D 1H-13C HSQC' . . . 28124 2 8 '2D 1H-13C HMBC' . . . 28124 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 2.077 0.005 . 1 . . . . . 1 ACE H . 28124 2 2 . 1 . 1 1 1 ACE H2 H 1 2.077 0.005 . 1 . . . . . 1 ACE H . 28124 2 3 . 1 . 1 1 1 ACE H3 H 1 2.077 0.005 . 1 . . . . . 1 ACE H . 28124 2 4 . 1 . 1 1 1 ACE CH3 C 13 24.455 0.100 . 1 . . . . . 1 ACE C . 28124 2 5 . 1 . 1 2 2 GLY HA2 H 1 3.885 0.005 . 1 . . . . . 2 GLY HA . 28124 2 6 . 1 . 1 2 2 GLY HA3 H 1 3.885 0.005 . 1 . . . . . 2 GLY HA . 28124 2 7 . 1 . 1 2 2 GLY CA C 13 45.223 0.100 . 1 . . . . . 2 GLY CA . 28124 2 8 . 1 . 1 3 3 GLY HA2 H 1 4.011 0.005 . 1 . . . . . 3 GLY HA . 28124 2 9 . 1 . 1 3 3 GLY HA3 H 1 4.011 0.005 . 1 . . . . . 3 GLY HA . 28124 2 10 . 1 . 1 3 3 GLY CA C 13 45.234 0.100 . 1 . . . . . 3 GLY CA . 28124 2 11 . 1 . 1 4 4 4PQ H4 H 1 4.724 0.005 . 1 . . . . . 4 4PQ H4 . 28124 2 12 . 1 . 1 4 4 4PQ H5 H 1 3.207 0.005 . 2 . . . . . 4 4PQ H5 . 28124 2 13 . 1 . 1 4 4 4PQ H6 H 1 3.253 0.005 . 2 . . . . . 4 4PQ H6 . 28124 2 14 . 1 . 1 4 4 4PQ H7 H 1 7.250 0.005 . 1 . . . . . 4 4PQ H7 . 28124 2 15 . 1 . 1 4 4 4PQ H9 H 1 7.373 0.005 . 1 . . . . . 4 4PQ H9 . 28124 2 16 . 1 . 1 4 4 4PQ H10 H 1 6.840 0.005 . 1 . . . . . 4 4PQ H10 . 28124 2 17 . 1 . 1 4 4 4PQ H11 H 1 7.050 0.005 . 1 . . . . . 4 4PQ H11 . 28124 2 18 . 1 . 1 4 4 4PQ C C 13 176.720 0.100 . 1 . . . . . 4 4PQ C . 28124 2 19 . 1 . 1 4 4 4PQ CA C 13 57.460 0.100 . 1 . . . . . 4 4PQ CA . 28124 2 20 . 1 . 1 4 4 4PQ CB C 13 29.952 0.100 . 1 . . . . . 4 4PQ CB . 28124 2 21 . 1 . 1 4 4 4PQ CG C 13 110.900 0.100 . 1 . . . . . 4 4PQ CG . 28124 2 22 . 1 . 1 4 4 4PQ CD1 C 13 128.287 0.100 . 1 . . . . . 4 4PQ CD1 . 28124 2 23 . 1 . 1 4 4 4PQ CD2 C 13 130.353 0.100 . 1 . . . . . 4 4PQ CD2 . 28124 2 24 . 1 . 1 4 4 4PQ CE2 C 13 133.961 0.100 . 1 . . . . . 4 4PQ CE2 . 28124 2 25 . 1 . 1 4 4 4PQ CE3 C 13 105.288 0.100 . 1 . . . . . 4 4PQ CE3 . 28124 2 26 . 1 . 1 4 4 4PQ CZ2 C 13 115.497 0.100 . 1 . . . . . 4 4PQ CZ2 . 28124 2 27 . 1 . 1 4 4 4PQ CZ3 C 13 151.765 0.100 . 1 . . . . . 4 4PQ CZ3 . 28124 2 28 . 1 . 1 4 4 4PQ CH2 C 13 114.523 0.100 . 1 . . . . . 4 4PQ CH2 . 28124 2 29 . 1 . 1 5 5 GLY HA2 H 1 4.079 0.005 . 1 . . . . . 5 GLY HA . 28124 2 30 . 1 . 1 5 5 GLY HA3 H 1 4.079 0.005 . 1 . . . . . 5 GLY HA . 28124 2 31 . 1 . 1 5 5 GLY CA C 13 45.148 0.100 . 1 . . . . . 5 GLY CA . 28124 2 32 . 1 . 1 6 6 GLY HA2 H 1 3.941 0.100 . 1 . . . . . 6 GLY HA . 28124 2 33 . 1 . 1 6 6 GLY HA3 H 1 3.941 0.100 . 1 . . . . . 6 GLY HA . 28124 2 34 . 1 . 1 6 6 GLY CA C 13 44.762 0.100 . 1 . . . . . 6 GLY CA . 28124 2 stop_ save_