data_34320 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34320 _Entry.Title ; Pepducin UT-Pep2 a biased allosteric agonist of Urotensin-II receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-11 _Entry.Accession_date 2018-10-11 _Entry.Last_release_date 2019-10-22 _Entry.Original_release_date 2019-10-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34320 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Carotenuto A. . . . 34320 2 T. Hoang T. A. . . 34320 3 H. Nassour H. . . . 34320 4 R. Martin R. D. . . 34320 5 E. Billard E. . . . 34320 6 L. Myriam L. . . . 34320 7 E. Novellino E. . . . 34320 8 J. Tanny J. C. . . 34320 9 A. Fournier A. . . . 34320 10 T. Hebert T. E. . . 34320 11 D. Chatenet D. . . . 34320 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'G protein-coupled receptor' . 34320 'PEPTIDE BINDING PROTEIN' . 34320 'allosteric modulators' . 34320 'cellular signaling.' . 34320 'lipidated peptide' . 34320 pepducin . 34320 'urotensin II receptor' . 34320 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34320 spectral_peak_list 1 34320 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 95 34320 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 . . 2019-10-28 . original BMRB . 34320 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6HVK . 34320 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34320 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Membrane-tethered peptides derived from intracellular loops 2 and 3 of the urotensin II receptor act as allosteric agonists promoting Gq/Gi activation, EGFR transactivation and fibroblast proliferation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 T. Hoang T. A. . . 34320 1 2 H. Nassour H. . . . 34320 1 3 R. Martin R. D. . . 34320 1 4 E. Billard E. . . . 34320 1 5 L. Myriam L. . . . 34320 1 6 E. Novellino E. . . . 34320 1 7 A. Carotenuto A. . . . 34320 1 8 J. Tanny J. C. . . 34320 1 9 A. Fournier A. . . . 34320 1 10 T. Hebert T. E. . . 34320 1 11 D. Chatenet D. . . . 34320 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34320 _Assembly.ID 1 _Assembly.Name 'Urotensin-2 receptor' _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 entity_1 1 $entity_1 A A yes . . . . . . 34320 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34320 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XRPLDTVQRPKGYX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1456.692 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'G-protein coupled receptor 14' na 34320 1 UR-2-R na 34320 1 UR-II-R na 34320 1 'Urotensin II receptor' na 34320 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 34320 1 2 . ARG . 34320 1 3 . PRO . 34320 1 4 . LEU . 34320 1 5 . ASP . 34320 1 6 . THR . 34320 1 7 . VAL . 34320 1 8 . GLN . 34320 1 9 . ARG . 34320 1 10 . PRO . 34320 1 11 . LYS . 34320 1 12 . GLY . 34320 1 13 . TYR . 34320 1 14 . NH2 . 34320 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 34320 1 . ARG 2 2 34320 1 . PRO 3 3 34320 1 . LEU 4 4 34320 1 . ASP 5 5 34320 1 . THR 6 6 34320 1 . VAL 7 7 34320 1 . GLN 8 8 34320 1 . ARG 9 9 34320 1 . PRO 10 10 34320 1 . LYS 11 11 34320 1 . GLY 12 12 34320 1 . TYR 13 13 34320 1 . NH2 14 14 34320 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 34320 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34320 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 34320 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34320 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 34320 _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 34320 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34320 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34320 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34320 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34320 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34320 ACE O=CC SMILES ACDLabs 10.04 34320 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 34320 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34320 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 . 34320 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34320 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34320 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34320 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34320 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34320 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34320 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 . 34320 ACE 2 . SING C CH3 no N 2 . 34320 ACE 3 . SING C H no N 3 . 34320 ACE 4 . SING CH3 H1 no N 4 . 34320 ACE 5 . SING CH3 H2 no N 5 . 34320 ACE 6 . SING CH3 H3 no N 6 . 34320 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34320 _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 34320 NH2 N SMILES ACDLabs 10.04 34320 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34320 NH2 [NH2] SMILES CACTVS 3.341 34320 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34320 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34320 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34320 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 34320 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34320 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 . 34320 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34320 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34320 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 . 34320 NH2 2 . SING N HN2 no N 2 . 34320 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34320 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2.0 mM 1H peptide, 200 mM [U-99% 2H] DPC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 2.0 . . mM . . . . 34320 1 2 DPC '[U-99% 2H]' . . . . . . 200 . . mM . . . . 34320 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 34320 _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 . mM 34320 1 pH 5.5 . pH 34320 1 pressure 1 . atm 34320 1 temperature 298 . K 34320 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34320 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 34320 1 'Guntert, Mumenthaler and Wuthrich' . . 34320 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34320 1 . 'structure calculation' 34320 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34320 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 34320 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34320 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34320 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34320 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 700 . . . 34320 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 34320 _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 '1D 1H' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34320 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34320 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34320 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34320 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34320 _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 H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . . . 34320 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34320 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 34320 1 2 '2D 1H-1H NOESY' . . . 34320 1 3 '2D 1H-1H TOCSY' . . . 34320 1 4 '2D DQF-COSY' . . . 34320 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG H H 1 8.545 0.000 . . . . . . A 1 ARG H . 34320 1 2 . 1 1 2 2 ARG HA H 1 4.255 0.000 . . . . . . A 1 ARG HA . 34320 1 3 . 1 1 2 2 ARG HB2 H 1 1.842 0.002 . . . . . . A 1 ARG HB2 . 34320 1 4 . 1 1 2 2 ARG HB3 H 1 1.842 0.002 . . . . . . A 1 ARG HB3 . 34320 1 5 . 1 1 2 2 ARG HG2 H 1 1.700 0.001 . . . . . . A 1 ARG HG2 . 34320 1 6 . 1 1 2 2 ARG HG3 H 1 1.663 0.001 . . . . . . A 1 ARG HG3 . 34320 1 7 . 1 1 2 2 ARG HD2 H 1 3.216 0.000 . . . . . . A 1 ARG HD2 . 34320 1 8 . 1 1 2 2 ARG HD3 H 1 3.216 0.000 . . . . . . A 1 ARG HD3 . 34320 1 9 . 1 1 2 2 ARG HE H 1 7.636 0.002 . . . . . . A 1 ARG HE . 34320 1 10 . 1 1 3 3 PRO HA H 1 4.412 0.004 . . . . . . A 2 PRO HA . 34320 1 11 . 1 1 3 3 PRO HB2 H 1 2.389 0.000 . . . . . . A 2 PRO HB2 . 34320 1 12 . 1 1 3 3 PRO HB3 H 1 2.295 0.004 . . . . . . A 2 PRO HB3 . 34320 1 13 . 1 1 3 3 PRO HG2 H 1 1.989 0.001 . . . . . . A 2 PRO HG2 . 34320 1 14 . 1 1 3 3 PRO HG3 H 1 1.646 0.000 . . . . . . A 2 PRO HG3 . 34320 1 15 . 1 1 3 3 PRO HD2 H 1 3.843 0.001 . . . . . . A 2 PRO HD2 . 34320 1 16 . 1 1 3 3 PRO HD3 H 1 3.420 0.100 . . . . . . A 2 PRO HD3 . 34320 1 17 . 1 1 4 4 LEU H H 1 8.141 0.000 . . . . . . A 3 LEU H . 34320 1 18 . 1 1 4 4 LEU HA H 1 4.242 0.000 . . . . . . A 3 LEU HA . 34320 1 19 . 1 1 4 4 LEU HB2 H 1 1.778 0.001 . . . . . . A 3 LEU HB2 . 34320 1 20 . 1 1 4 4 LEU HB3 H 1 1.778 0.001 . . . . . . A 3 LEU HB3 . 34320 1 21 . 1 1 4 4 LEU HG H 1 1.661 0.001 . . . . . . A 3 LEU HG . 34320 1 22 . 1 1 4 4 LEU HD11 H 1 0.852 0.000 . . . . . . A 3 LEU HD11 . 34320 1 23 . 1 1 4 4 LEU HD12 H 1 0.852 0.000 . . . . . . A 3 LEU HD12 . 34320 1 24 . 1 1 4 4 LEU HD13 H 1 0.852 0.000 . . . . . . A 3 LEU HD13 . 34320 1 25 . 1 1 4 4 LEU HD21 H 1 0.922 0.002 . . . . . . A 3 LEU HD21 . 34320 1 26 . 1 1 4 4 LEU HD22 H 1 0.922 0.002 . . . . . . A 3 LEU HD22 . 34320 1 27 . 1 1 4 4 LEU HD23 H 1 0.922 0.002 . . . . . . A 3 LEU HD23 . 34320 1 28 . 1 1 5 5 ASP H H 1 8.162 0.002 . . . . . . A 4 ASP H . 34320 1 29 . 1 1 5 5 ASP HA H 1 4.535 0.001 . . . . . . A 4 ASP HA . 34320 1 30 . 1 1 5 5 ASP HB2 H 1 2.813 0.000 . . . . . . A 4 ASP HB2 . 34320 1 31 . 1 1 5 5 ASP HB3 H 1 2.813 0.000 . . . . . . A 4 ASP HB3 . 34320 1 32 . 1 1 6 6 THR H H 1 7.767 0.000 . . . . . . A 5 THR H . 34320 1 33 . 1 1 6 6 THR HA H 1 4.328 0.000 . . . . . . A 5 THR HA . 34320 1 34 . 1 1 6 6 THR HG21 H 1 1.172 0.004 . . . . . . A 5 THR HG21 . 34320 1 35 . 1 1 6 6 THR HG22 H 1 1.172 0.004 . . . . . . A 5 THR HG22 . 34320 1 36 . 1 1 6 6 THR HG23 H 1 1.172 0.004 . . . . . . A 5 THR HG23 . 34320 1 37 . 1 1 7 7 VAL H H 1 7.543 0.000 . . . . . . A 6 VAL H . 34320 1 38 . 1 1 7 7 VAL HA H 1 4.032 0.000 . . . . . . A 6 VAL HA . 34320 1 39 . 1 1 7 7 VAL HB H 1 2.124 0.000 . . . . . . A 6 VAL HB . 34320 1 40 . 1 1 7 7 VAL HG11 H 1 0.924 0.000 . . . . . . A 6 VAL HG11 . 34320 1 41 . 1 1 7 7 VAL HG12 H 1 0.924 0.000 . . . . . . A 6 VAL HG12 . 34320 1 42 . 1 1 7 7 VAL HG13 H 1 0.924 0.000 . . . . . . A 6 VAL HG13 . 34320 1 43 . 1 1 7 7 VAL HG21 H 1 0.968 0.000 . . . . . . A 6 VAL HG21 . 34320 1 44 . 1 1 7 7 VAL HG22 H 1 0.968 0.000 . . . . . . A 6 VAL HG22 . 34320 1 45 . 1 1 7 7 VAL HG23 H 1 0.968 0.000 . . . . . . A 6 VAL HG23 . 34320 1 46 . 1 1 8 8 GLN H H 1 8.257 0.000 . . . . . . A 7 GLN H . 34320 1 47 . 1 1 8 8 GLN HA H 1 4.390 0.000 . . . . . . A 7 GLN HA . 34320 1 48 . 1 1 8 8 GLN HB2 H 1 1.916 0.002 . . . . . . A 7 GLN HB2 . 34320 1 49 . 1 1 8 8 GLN HB3 H 1 2.031 0.001 . . . . . . A 7 GLN HB3 . 34320 1 50 . 1 1 8 8 GLN HG2 H 1 2.319 0.000 . . . . . . A 7 GLN HG2 . 34320 1 51 . 1 1 8 8 GLN HG3 H 1 2.319 0.000 . . . . . . A 7 GLN HG3 . 34320 1 52 . 1 1 8 8 GLN HE21 H 1 7.571 0.000 . . . . . . A 7 GLN HE21 . 34320 1 53 . 1 1 8 8 GLN HE22 H 1 6.825 0.000 . . . . . . A 7 GLN HE22 . 34320 1 54 . 1 1 9 9 ARG H H 1 8.543 0.003 . . . . . . A 8 ARG H . 34320 1 55 . 1 1 9 9 ARG HA H 1 4.388 0.001 . . . . . . A 8 ARG HA . 34320 1 56 . 1 1 9 9 ARG HB2 H 1 1.765 0.004 . . . . . . A 8 ARG HB2 . 34320 1 57 . 1 1 9 9 ARG HB3 H 1 1.765 0.004 . . . . . . A 8 ARG HB3 . 34320 1 58 . 1 1 9 9 ARG HG2 H 1 1.657 0.000 . . . . . . A 8 ARG HG2 . 34320 1 59 . 1 1 9 9 ARG HG3 H 1 1.657 0.000 . . . . . . A 8 ARG HG3 . 34320 1 60 . 1 1 9 9 ARG HD2 H 1 3.165 0.002 . . . . . . A 8 ARG HD2 . 34320 1 61 . 1 1 9 9 ARG HD3 H 1 3.165 0.002 . . . . . . A 8 ARG HD3 . 34320 1 62 . 1 1 9 9 ARG HE H 1 7.493 0.000 . . . . . . A 8 ARG HE . 34320 1 63 . 1 1 10 10 PRO HA H 1 4.484 0.000 . . . . . . A 9 PRO HA . 34320 1 64 . 1 1 10 10 PRO HB2 H 1 2.351 0.000 . . . . . . A 9 PRO HB2 . 34320 1 65 . 1 1 10 10 PRO HB3 H 1 2.351 0.000 . . . . . . A 9 PRO HB3 . 34320 1 66 . 1 1 10 10 PRO HG2 H 1 1.920 0.000 . . . . . . A 9 PRO HG2 . 34320 1 67 . 1 1 10 10 PRO HG3 H 1 1.920 0.000 . . . . . . A 9 PRO HG3 . 34320 1 68 . 1 1 10 10 PRO HD2 H 1 3.836 0.000 . . . . . . A 9 PRO HD2 . 34320 1 69 . 1 1 10 10 PRO HD3 H 1 3.447 0.000 . . . . . . A 9 PRO HD3 . 34320 1 70 . 1 1 11 11 LYS H H 1 8.632 0.000 . . . . . . A 10 LYS H . 34320 1 71 . 1 1 11 11 LYS HA H 1 4.162 0.000 . . . . . . A 10 LYS HA . 34320 1 72 . 1 1 11 11 LYS HB2 H 1 1.774 0.001 . . . . . . A 10 LYS HB2 . 34320 1 73 . 1 1 11 11 LYS HB3 H 1 1.774 0.001 . . . . . . A 10 LYS HB3 . 34320 1 74 . 1 1 11 11 LYS HG2 H 1 1.414 0.001 . . . . . . A 10 LYS HG2 . 34320 1 75 . 1 1 11 11 LYS HG3 H 1 1.471 0.004 . . . . . . A 10 LYS HG3 . 34320 1 76 . 1 1 11 11 LYS HD2 H 1 1.657 0.000 . . . . . . A 10 LYS HD2 . 34320 1 77 . 1 1 11 11 LYS HD3 H 1 1.657 0.000 . . . . . . A 10 LYS HD3 . 34320 1 78 . 1 1 11 11 LYS HE2 H 1 2.973 0.000 . . . . . . A 10 LYS HE2 . 34320 1 79 . 1 1 11 11 LYS HE3 H 1 2.973 0.000 . . . . . . A 10 LYS HE3 . 34320 1 80 . 1 1 11 11 LYS HZ1 H 1 7.538 0.000 . . . . . . A 10 LYS HZ1 . 34320 1 81 . 1 1 11 11 LYS HZ2 H 1 7.538 0.000 . . . . . . A 10 LYS HZ2 . 34320 1 82 . 1 1 11 11 LYS HZ3 H 1 7.538 0.000 . . . . . . A 10 LYS HZ3 . 34320 1 83 . 1 1 12 12 GLY H H 1 8.508 0.004 . . . . . . A 11 GLY H . 34320 1 84 . 1 1 12 12 GLY HA2 H 1 3.727 0.003 . . . . . . A 11 GLY HA2 . 34320 1 85 . 1 1 12 12 GLY HA3 H 1 3.938 0.000 . . . . . . A 11 GLY HA2 . 34320 1 86 . 1 1 13 13 TYR H H 1 7.945 0.000 . . . . . . A 12 TYR H . 34320 1 87 . 1 1 13 13 TYR HA H 1 4.449 0.001 . . . . . . A 12 TYR HA . 34320 1 88 . 1 1 13 13 TYR HB2 H 1 2.823 0.000 . . . . . . A 12 TYR HB2 . 34320 1 89 . 1 1 13 13 TYR HB3 H 1 3.019 0.000 . . . . . . A 12 TYR HB3 . 34320 1 90 . 1 1 13 13 TYR HD1 H 1 7.011 0.001 . . . . . . A 12 TYR HD1 . 34320 1 91 . 1 1 13 13 TYR HD2 H 1 7.011 0.001 . . . . . . A 12 TYR HD2 . 34320 1 92 . 1 1 13 13 TYR HE1 H 1 6.764 0.000 . . . . . . A 12 TYR HE1 . 34320 1 93 . 1 1 13 13 TYR HE2 H 1 6.764 0.000 . . . . . . A 12 TYR HE2 . 34320 1 94 . 1 1 14 14 NH2 HN1 H 1 7.606 0.002 . . . . . . A 13 NH2 HN1 . 34320 1 95 . 1 1 14 14 NH2 HN2 H 1 7.080 0.000 . . . . . . A 13 NH2 HN2 . 34320 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34320 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H1y # INAME 2 H1x 4 4.390 8.256 1 U 1.463e+04 0.00e+00 - 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H 1 HN . . 14 ppm . . . 4.76 . . 34320 1 2 . . H 1 HN . . 14 ppm . . . 4.76 . . 34320 1 stop_ save_