data_25814 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25814 _Entry.Title ; NMR Structure of Peptide PG-990 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-14 _Entry.Accession_date 2015-12-14 _Entry.Last_release_date 2015-12-14 _Entry.Original_release_date 2015-12-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alfonso Carotenuto . . . . 25814 2 Francesco Merlino . . . . 25814 3 Minying Chai . . . . 25814 4 Diego Brancaccio . . . . 25814 5 'Ali Munaim' Yousif . . . . 25814 6 Ettore Novellino . . . . 25814 7 'Victor J' Hruby . . . . 25814 8 Paolo Grieco . . . . 25814 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25814 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DPC micelles' . 25814 'MC3 Receptor' . 25814 'NMR Conformational Analysis' . 25814 Peptide . 25814 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25814 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 74 25814 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 2 . . 2016-07-22 2015-09-16 update BMRB 'update entry citation' 25814 1 . . 2015-12-14 2015-09-16 original author 'original release' 25814 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25813 'Peptide PG-989 in DPC micelles' 25814 BMRB 25820 'Peptide PG-992 in DPC micelles' 25814 PDB 2N7O 'BMRB Entry Tracking System' 25814 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25814 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26599352 _Citation.Full_citation . _Citation.Title ; Discovery of Novel Potent and Selective Agonists at the Melanocortin3 Receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 58 _Citation.Journal_issue 24 _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 9773 _Citation.Page_last 9778 _Citation.Year 2015 _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 Alfonso Carotenuto . . . . 25814 1 2 Francesco Merlino . . . . 25814 1 3 Minying Chai . . . . 25814 1 4 Diego Brancaccio . . . . 25814 1 5 'Ali Munaim' Yousif . . . . 25814 1 6 Ettore Novellino . . . . 25814 1 7 'Victor J' Hruby . . . . 25814 1 8 Paolo Grieco . . . . 25814 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25814 _Assembly.ID 1 _Assembly.Name 'Peptide PG-990 in DPC micelles' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 PG-990 1 $PG-990 A . yes native no no . . . 25814 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PG-990 _Entity.Sf_category entity _Entity.Sf_framecode PG-990 _Entity.Entry_ID 25814 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PG-990 _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 ; XXDPPXRWKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1233.497 _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 3 ACE . 25814 1 2 4 NLE . 25814 1 3 5 ASP . 25814 1 4 6 PRO . 25814 1 5 7 PRO . 25814 1 6 8 4J2 . 25814 1 7 9 ARG . 25814 1 8 10 TRP . 25814 1 9 11 LYS . 25814 1 10 12 NH2 . 25814 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 25814 1 . NLE 2 2 25814 1 . ASP 3 3 25814 1 . PRO 4 4 25814 1 . PRO 5 5 25814 1 . 4J2 6 6 25814 1 . ARG 7 7 25814 1 . TRP 8 8 25814 1 . LYS 9 9 25814 1 . NH2 10 10 25814 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 25814 _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 $PG-990 . 562 'no natural source' . 'Escherichia coli' enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25814 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 25814 _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 $PG-990 . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . 25814 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 25814 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _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 . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/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 LEU _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 . _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25814 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25814 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 25814 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 25814 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 25814 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 25814 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 25814 NLE 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-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25814 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 25814 NLE 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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 25814 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 25814 NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 25814 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 25814 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 25814 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 25814 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 25814 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 25814 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 25814 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 25814 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 25814 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 25814 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 25814 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 25814 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 25814 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 25814 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 25814 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 25814 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 25814 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 25814 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 25814 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 25814 NLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 25814 NLE 2 . SING N H no N 2 . 25814 NLE 3 . SING N HN2 no N 3 . 25814 NLE 4 . SING CA C no N 4 . 25814 NLE 5 . SING CA CB no N 5 . 25814 NLE 6 . SING CA HA no N 6 . 25814 NLE 7 . DOUB C O no N 7 . 25814 NLE 8 . SING C OXT no N 8 . 25814 NLE 9 . SING OXT HXT no N 9 . 25814 NLE 10 . SING CB CG no N 10 . 25814 NLE 11 . SING CB HB2 no N 11 . 25814 NLE 12 . SING CB HB3 no N 12 . 25814 NLE 13 . SING CG CD no N 13 . 25814 NLE 14 . SING CG HG2 no N 14 . 25814 NLE 15 . SING CG HG3 no N 15 . 25814 NLE 16 . SING CD CE no N 16 . 25814 NLE 17 . SING CD HD2 no N 17 . 25814 NLE 18 . SING CD HD3 no N 18 . 25814 NLE 19 . SING CE HE1 no N 19 . 25814 NLE 20 . SING CE HE2 no N 20 . 25814 NLE 21 . SING CE HE3 no N 21 . 25814 NLE stop_ save_ save_chem_comp_4J2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4J2 _Chem_comp.Entry_ID 25814 _Chem_comp.ID 4J2 _Chem_comp.Provenance PDB _Chem_comp.Name '(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 4J2 _Chem_comp.PDB_code 4J2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-09-18 _Chem_comp.Modified_date 2015-09-18 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4J2 _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/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 . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H13 N O2' _Chem_comp.Formula_weight 215.248 _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 2N7O _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/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1 InChI InChI 1.03 25814 4J2 JPZXHKDZASGCLU-GFCCVEGCSA-N InChIKey InChI 1.03 25814 4J2 NC(Cc1ccc2ccccc2c1)C(=O)O SMILES ACDLabs 12.01 25814 4J2 N[C@H](Cc1ccc2ccccc2c1)C(O)=O SMILES_CANONICAL CACTVS 3.385 25814 4J2 N[CH](Cc1ccc2ccccc2c1)C(O)=O SMILES CACTVS 3.385 25814 4J2 c1ccc2cc(ccc2c1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 25814 4J2 c1ccc2cc(ccc2c1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25814 4J2 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 '(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 25814 4J2 '(2R)-2-azanyl-3-naphthalen-2-yl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25814 4J2 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 . . . . -2.152 . 3.603 . -0.576 . -2.014 1.375 0.924 1 . 25814 4J2 CA CA CA CA . C . . R 0 . . . 1 no no . . . . -2.977 . 2.529 . 0.037 . -2.452 0.060 0.436 2 . 25814 4J2 CB CB CB CB . C . . N 0 . . . 1 no no . . . . -2.307 . 1.991 . 1.339 . -1.679 -0.295 -0.835 3 . 25814 4J2 CG CG CG CG . C . . N 0 . . . 1 yes no . . . . -1.762 . 2.988 . 2.369 . -0.217 -0.458 -0.506 4 . 25814 4J2 CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . -0.395 . 3.058 . 2.615 . 0.268 -1.711 -0.137 5 . 25814 4J2 CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . -2.629 . 3.838 . 3.038 . 0.611 0.620 -0.579 6 . 25814 4J2 CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 0.130 . 3.989 . 3.497 . 1.582 -1.892 0.167 7 . 25814 4J2 CZ1 CZ1 CZ1 CZ1 . C . . N 0 . . . 1 yes no . . . . -0.720 . 4.872 . 4.158 . 2.466 -0.801 0.109 8 . 25814 4J2 CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . -0.216 . 5.828 . 5.034 . 3.829 -0.950 0.416 9 . 25814 4J2 CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . -1.083 . 6.698 . 5.692 . 4.656 0.129 0.348 10 . 25814 4J2 CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . -2.139 . 4.793 . 3.931 . 1.974 0.472 -0.272 11 . 25814 4J2 CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . -2.987 . 5.673 . 4.605 . 2.859 1.562 -0.336 12 . 25814 4J2 CE4 CE4 CE4 CE4 . C . . N 0 . . . 1 yes no . . . . -2.457 . 6.619 . 5.480 . 4.171 1.383 -0.021 13 . 25814 4J2 HE1 HE1 HE1 HE1 . H . . N 0 . . . 0 no no . . . . 1.195 . 4.030 . 3.671 . 1.943 -2.869 0.452 14 . 25814 4J2 HE3 HE3 HE3 HE3 . H . . N 0 . . . 0 no no . . . . -4.054 . 5.621 . 4.448 . 2.498 2.538 -0.624 15 . 25814 4J2 HE4 HE4 HE4 HE4 . H . . N 0 . . . 0 no no . . . . -3.118 . 7.297 . 5.999 . 4.848 2.223 -0.067 16 . 25814 4J2 C C C C . C . . N 0 . . . 1 no no . . . . -3.249 . 1.363 . -0.966 . -3.927 0.102 0.132 17 . 25814 4J2 O O O O . O . . N 0 . . . 1 no no . . . . -4.402 . 1.043 . -1.261 . -4.476 1.163 -0.049 18 . 25814 4J2 H H H H . H . . N 0 . . . 1 no no . . . . -2.598 . 3.933 . -1.408 . -1.043 1.355 1.196 19 . 25814 4J2 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -2.054 . 4.358 . 0.072 . -2.182 2.091 0.234 20 . 25814 4J2 HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.951 . 2.957 . 0.318 . -2.260 -0.693 1.200 21 . 25814 4J2 HB2 HB2 HB2 HB2 . H . . N 0 . . . 0 no no . . . . -3.058 . 1.374 . 1.855 . -2.065 -1.228 -1.247 22 . 25814 4J2 HB1 HB1 HB1 HB1 . H . . N 0 . . . 0 no no . . . . -1.463 . 1.358 . 1.028 . -1.799 0.503 -1.568 23 . 25814 4J2 HD1 HD1 HD1 HD1 . H . . N 0 . . . 0 no no . . . . 0.270 . 2.374 . 2.109 . -0.410 -2.551 -0.091 24 . 25814 4J2 HD2 HD2 HD2 HD2 . H . . N 0 . . . 0 no no . . . . -3.693 . 3.761 . 2.867 . 0.222 1.585 -0.871 25 . 25814 4J2 HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 0 no no . . . . 0.848 . 5.896 . 5.204 . 4.219 -1.915 0.704 26 . 25814 4J2 HZ23 HZ23 HZ23 HZ3 . H . . N 0 . . . 0 no no . . . . -0.687 . 7.439 . 6.371 . 5.703 0.013 0.585 27 . 25814 4J2 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -2.455 . 0.855 . -1.386 . -4.631 -1.038 0.063 28 . 25814 4J2 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -2.783 . 0.180 . -1.969 . -5.574 -0.961 -0.135 29 . 25814 4J2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 25814 4J2 2 . SING CA CB no N 2 . 25814 4J2 3 . SING CA C no N 3 . 25814 4J2 4 . SING CB CG no N 4 . 25814 4J2 5 . DOUB CG CD1 yes N 5 . 25814 4J2 6 . SING CG CD2 yes N 6 . 25814 4J2 7 . SING CD1 CE1 yes N 7 . 25814 4J2 8 . DOUB CD2 CE2 yes N 8 . 25814 4J2 9 . DOUB CE1 CZ1 yes N 9 . 25814 4J2 10 . SING CE1 HE1 no N 10 . 25814 4J2 11 . SING CZ1 CZ2 yes N 11 . 25814 4J2 12 . SING CZ1 CE2 yes N 12 . 25814 4J2 13 . DOUB CZ2 CZ3 yes N 13 . 25814 4J2 14 . SING CZ3 CE4 yes N 14 . 25814 4J2 15 . SING CE2 CE3 yes N 15 . 25814 4J2 16 . DOUB CE3 CE4 yes N 16 . 25814 4J2 17 . SING CE3 HE3 no N 17 . 25814 4J2 18 . SING CE4 HE4 no N 18 . 25814 4J2 19 . DOUB C O no N 19 . 25814 4J2 20 . SING N H no N 20 . 25814 4J2 21 . SING N H1 no N 21 . 25814 4J2 22 . SING CA HA no N 22 . 25814 4J2 23 . SING CB HB2 no N 23 . 25814 4J2 24 . SING CB HB1 no N 24 . 25814 4J2 25 . SING CD1 HD1 no N 25 . 25814 4J2 26 . SING CD2 HD2 no N 26 . 25814 4J2 27 . SING CZ2 HZ2 no N 27 . 25814 4J2 28 . SING CZ3 HZ23 no N 28 . 25814 4J2 29 . SING C OXT no N 29 . 25814 4J2 30 . SING OXT HXT no N 30 . 25814 4J2 stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 25814 _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.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 25814 NH2 N SMILES ACDLabs 10.04 25814 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25814 NH2 [NH2] SMILES CACTVS 3.341 25814 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25814 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25814 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25814 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 25814 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25814 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 . 25814 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25814 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25814 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 . 25814 NH2 2 . SING N HN2 no N 2 . 25814 NH2 stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 25814 _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.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 25814 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 25814 ACE CC=O SMILES_CANONICAL CACTVS 3.341 25814 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25814 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 25814 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 25814 ACE O=CC SMILES ACDLabs 10.04 25814 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 25814 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25814 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 . 25814 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 25814 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 25814 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 25814 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 25814 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 25814 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 25814 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 . 25814 ACE 2 . SING C CH3 no N 2 . 25814 ACE 3 . SING C H no N 3 . 25814 ACE 4 . SING CH3 H1 no N 4 . 25814 ACE 5 . SING CH3 H2 no N 5 . 25814 ACE 6 . SING CH3 H3 no N 6 . 25814 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25814 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _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 PG-990 'natural abundance' . . 1 $PG-990 . . 2 . . mM . . . . 25814 1 2 DPC [U-2H] . . . . . . 200 . . mM . . . . 25814 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25814 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25814 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 25814 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 25814 1 pH 5.5 . pH 25814 1 pressure 1 . atm 25814 1 temperature 298.0 . K 25814 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25814 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25814 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25814 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25814 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25814 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25814 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 25814 _NMR_spectrometer.ID 1 _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 25814 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 700 . . . 25814 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 25814 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25814 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25814 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25814 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 25814 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25814 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25814 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_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-1H NOESY' . . . 25814 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.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 1.856 0.000 . . . . . . 3 ACE QH . 25814 1 2 . 1 1 1 1 ACE H2 H 1 1.856 0.000 . . . . . . 3 ACE QH . 25814 1 3 . 1 1 1 1 ACE H3 H 1 1.856 0.000 . . . . . . 3 ACE QH . 25814 1 4 . 1 1 2 2 NLE HA H 1 5.122 0.000 . . . . . A 4 NLE HA . 25814 1 5 . 1 1 2 2 NLE HB2 H 1 1.560 0.000 . . . . . A 4 NLE HB2 . 25814 1 6 . 1 1 2 2 NLE HB3 H 1 1.634 0.000 . . . . . A 4 NLE HB3 . 25814 1 7 . 1 1 2 2 NLE HG2 H 1 0.779 0.000 . . . . . A 4 NLE HG2 . 25814 1 8 . 1 1 2 2 NLE HG3 H 1 0.851 0.000 . . . . . A 4 NLE HG3 . 25814 1 9 . 1 1 2 2 NLE HN H 1 7.908 0.000 . . . . . A 4 NLE HN . 25814 1 10 . 1 1 2 2 NLE HD2 H 1 1.218 0.000 . . . . . A 4 NLE HD2 . 25814 1 11 . 1 1 2 2 NLE HD3 H 1 1.218 0.000 . . . . . A 4 NLE HD3 . 25814 1 12 . 1 1 2 2 NLE HE1 H 1 0.408 0.000 . . . . . A 4 NLE HE1 . 25814 1 13 . 1 1 2 2 NLE HE2 H 1 0.408 0.000 . . . . . A 4 NLE HE2 . 25814 1 14 . 1 1 2 2 NLE HE3 H 1 0.408 0.000 . . . . . A 4 NLE HE3 . 25814 1 15 . 1 1 3 3 ASP H H 1 8.842 0.000 . . . . . A 5 ASP H . 25814 1 16 . 1 1 3 3 ASP HA H 1 5.560 0.000 . . . . . A 5 ASP HA . 25814 1 17 . 1 1 3 3 ASP HB2 H 1 2.425 0.000 . . . . . A 5 ASP HB2 . 25814 1 18 . 1 1 3 3 ASP HB3 H 1 2.791 0.000 . . . . . A 5 ASP HB3 . 25814 1 19 . 1 1 4 4 PRO HA H 1 3.816 0.000 . . . . . A 6 PRO HA . 25814 1 20 . 1 1 4 4 PRO HB2 H 1 1.713 0.000 . . . . . A 6 PRO HB2 . 25814 1 21 . 1 1 4 4 PRO HB3 H 1 1.886 0.000 . . . . . A 6 PRO HB3 . 25814 1 22 . 1 1 4 4 PRO HG2 H 1 1.618 0.000 . . . . . A 6 PRO HG2 . 25814 1 23 . 1 1 4 4 PRO HG3 H 1 2.071 0.000 . . . . . A 6 PRO HG3 . 25814 1 24 . 1 1 4 4 PRO HD2 H 1 3.762 0.000 . . . . . A 6 PRO HD2 . 25814 1 25 . 1 1 4 4 PRO HD3 H 1 3.933 0.000 . . . . . A 6 PRO HD3 . 25814 1 26 . 1 1 5 5 PRO HA H 1 4.208 0.000 . . . . . A 7 PRO HA . 25814 1 27 . 1 1 5 5 PRO HB2 H 1 1.708 0.000 . . . . . A 7 PRO HB2 . 25814 1 28 . 1 1 5 5 PRO HB3 H 1 2.428 0.003 . . . . . A 7 PRO HB3 . 25814 1 29 . 1 1 5 5 PRO HG2 H 1 1.512 0.001 . . . . . A 7 PRO HG2 . 25814 1 30 . 1 1 5 5 PRO HG3 H 1 1.970 0.001 . . . . . A 7 PRO HG3 . 25814 1 31 . 1 1 5 5 PRO HD2 H 1 3.255 0.001 . . . . . A 7 PRO HD2 . 25814 1 32 . 1 1 5 5 PRO HD3 H 1 3.461 0.000 . . . . . A 7 PRO HD3 . 25814 1 33 . 1 1 6 6 4J2 HA H 1 4.922 0.000 . . . . . A 8 4J2 HA . 25814 1 34 . 1 1 6 6 4J2 HB2 H 1 3.004 0.000 . . . . . A 8 4J2 HB2 . 25814 1 35 . 1 1 6 6 4J2 HB3 H 1 3.107 0.000 . . . . . A 8 4J2 HB3 . 25814 1 36 . 1 1 6 6 4J2 HD1 H 1 7.167 0.001 . . . . . A 8 4J2 HD1 . 25814 1 37 . 1 1 6 6 4J2 HD2 H 1 7.418 0.001 . . . . . A 8 4J2 HD2 . 25814 1 38 . 1 1 6 6 4J2 HE1 H 1 7.598 0.000 . . . . . A 8 4J2 HE1 . 25814 1 39 . 1 1 6 6 4J2 HN H 1 8.828 0.002 . . . . . A 8 4J2 HN . 25814 1 40 . 1 1 6 6 4J2 HZ2 H 1 7.768 0.001 . . . . . A 8 4J2 HZ2 . 25814 1 41 . 1 1 7 7 ARG H H 1 8.578 0.000 . . . . . A 9 ARG H . 25814 1 42 . 1 1 7 7 ARG HA H 1 4.787 0.000 . . . . . A 9 ARG HA . 25814 1 43 . 1 1 7 7 ARG HB2 H 1 1.907 0.000 . . . . . A 9 ARG HB2 . 25814 1 44 . 1 1 7 7 ARG HB3 H 1 1.707 0.000 . . . . . A 9 ARG HB3 . 25814 1 45 . 1 1 7 7 ARG HG2 H 1 1.582 0.000 . . . . . A 9 ARG HG2 . 25814 1 46 . 1 1 7 7 ARG HG3 H 1 1.485 0.000 . . . . . A 9 ARG HG3 . 25814 1 47 . 1 1 7 7 ARG HD2 H 1 3.240 0.000 . . . . . A 9 ARG HD2 . 25814 1 48 . 1 1 7 7 ARG HD3 H 1 3.240 0.000 . . . . . A 9 ARG HD3 . 25814 1 49 . 1 1 7 7 ARG HE H 1 7.379 0.000 . . . . . A 9 ARG HE . 25814 1 50 . 1 1 8 8 TRP H H 1 9.149 0.001 . . . . . A 10 TRP H . 25814 1 51 . 1 1 8 8 TRP HA H 1 5.266 0.000 . . . . . A 10 TRP HA . 25814 1 52 . 1 1 8 8 TRP HB2 H 1 3.401 0.000 . . . . . A 10 TRP HB2 . 25814 1 53 . 1 1 8 8 TRP HB3 H 1 3.174 0.000 . . . . . A 10 TRP HB3 . 25814 1 54 . 1 1 8 8 TRP HD1 H 1 7.275 0.001 . . . . . A 10 TRP HD1 . 25814 1 55 . 1 1 8 8 TRP HE1 H 1 10.677 0.000 . . . . . A 10 TRP HE1 . 25814 1 56 . 1 1 8 8 TRP HE3 H 1 7.697 0.000 . . . . . A 10 TRP HE3 . 25814 1 57 . 1 1 8 8 TRP HZ2 H 1 7.487 0.000 . . . . . A 10 TRP HZ2 . 25814 1 58 . 1 1 8 8 TRP HZ3 H 1 6.947 0.001 . . . . . A 10 TRP HZ3 . 25814 1 59 . 1 1 8 8 TRP HH2 H 1 7.072 0.000 . . . . . A 10 TRP HH2 . 25814 1 60 . 1 1 9 9 LYS H H 1 8.729 0.001 . . . . . A 11 LYS H . 25814 1 61 . 1 1 9 9 LYS HA H 1 4.107 0.000 . . . . . A 11 LYS HA . 25814 1 62 . 1 1 9 9 LYS HB2 H 1 1.481 0.000 . . . . . A 11 LYS HB2 . 25814 1 63 . 1 1 9 9 LYS HB3 H 1 1.685 0.000 . . . . . A 11 LYS HB3 . 25814 1 64 . 1 1 9 9 LYS HG2 H 1 1.172 0.000 . . . . . A 11 LYS HG2 . 25814 1 65 . 1 1 9 9 LYS HG3 H 1 1.275 0.000 . . . . . A 11 LYS HG3 . 25814 1 66 . 1 1 9 9 LYS HD2 H 1 1.451 0.000 . . . . . A 11 LYS HD2 . 25814 1 67 . 1 1 9 9 LYS HD3 H 1 1.451 0.000 . . . . . A 11 LYS HD3 . 25814 1 68 . 1 1 9 9 LYS HE2 H 1 2.960 0.000 . . . . . A 11 LYS HE2 . 25814 1 69 . 1 1 9 9 LYS HE3 H 1 3.423 0.000 . . . . . A 11 LYS HE3 . 25814 1 70 . 1 1 9 9 LYS HZ1 H 1 7.960 0.000 . . . . . A 11 LYS HZ1 . 25814 1 71 . 1 1 9 9 LYS HZ2 H 1 7.960 0.000 . . . . . A 11 LYS QZ . 25814 1 72 . 1 1 9 9 LYS HZ3 H 1 7.960 0.000 . . . . . A 11 LYS QZ . 25814 1 73 . 1 1 10 10 NH2 HN1 H 1 6.011 0.000 . . . . . A 12 NH2 HN1 . 25814 1 74 . 1 1 10 10 NH2 HN2 H 1 7.090 0.001 . . . . . A 12 NH2 HN2 . 25814 1 stop_ save_