data_15639 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15639 _Entry.Title ; 1H-NMR Chemical shifts and vicinal coupling constants (3JHNHa) for 17-residue peptide corresponding to the segment within ice nucleation protein of X. campestris pv. campestris ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-01-25 _Entry.Accession_date 2008-01-25 _Entry.Last_release_date 2008-05-28 _Entry.Original_release_date 2008-05-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _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.Entry_ID 1 Yasuhiro Kumaki . . . 15639 2 Keiichi Kawano . . . 15639 3 Kunio Hikichi . . . 15639 4 Takeshi Matsumoto . . . 15639 5 Norio Matsushima . . . 15639 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'School of Health Sciences, Sapporo Medical University' . 15639 . . 'Division of Biological Sciences, Graduate School of Science, Hokkaido University' . 15639 1 . 'High-Resolution NMR Laboratory, Graduate School of Science, Hokkaido University' . 15639 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15639 coupling_constants 1 15639 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 103 15639 'coupling constants' 10 15639 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-05-28 2008-01-25 original author . 15639 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15639 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18361918 _Citation.Full_citation . _Citation.Title 'A circular loop of the sixteen-residue repeating unit in ice nucleation protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 371 _Citation.Journal_issue 1 _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 5 _Citation.Page_last 9 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 Yasuhiro Kumaki . . . 15639 1 2 Keiichi Kawano . . . 15639 1 3 Kunio Hikichi . . . 15639 1 4 Takeshi Matsumoto . . . 15639 1 5 Norio Matsushima . . . 15639 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'aromatic ring interaction' 15639 1 'circular loop' 15639 1 'ice nucleation protein' 15639 1 'tandem repeat' 15639 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15639 _Assembly.ID 1 _Assembly.Name monomer _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 'polymer chains' 1 $model_peptide_for_INP A . yes native yes no . . . 15639 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_model_peptide_for_INP _Entity.Sf_category entity _Entity.Sf_framecode model_peptide_for_INP _Entity.Entry_ID 15639 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name model_peptide_for_INP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XTARKGSDLTTGYGSTX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no BMRB 20010 . model_peptide_for_INP . . . . . 88.24 19 100.00 100.00 5.89e+00 . . . . 15639 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 . NLQ . 15639 1 2 . THR . 15639 1 3 . ALA . 15639 1 4 . ARG . 15639 1 5 . LYS . 15639 1 6 . GLY . 15639 1 7 . SER . 15639 1 8 . ASP . 15639 1 9 . LEU . 15639 1 10 . THR . 15639 1 11 . THR . 15639 1 12 . GLY . 15639 1 13 . TYR . 15639 1 14 . GLY . 15639 1 15 . SER . 15639 1 16 . THR . 15639 1 17 . SET . 15639 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 . NLQ 1 1 15639 1 . THR 2 2 15639 1 . ALA 3 3 15639 1 . ARG 4 4 15639 1 . LYS 5 5 15639 1 . GLY 6 6 15639 1 . SER 7 7 15639 1 . ASP 8 8 15639 1 . LEU 9 9 15639 1 . THR 10 10 15639 1 . THR 11 11 15639 1 . GLY 12 12 15639 1 . TYR 13 13 15639 1 . GLY 14 14 15639 1 . SER 15 15 15639 1 . THR 16 16 15639 1 . SET 17 17 15639 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 15639 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $model_peptide_for_INP . 339 organism . 'Xanthomonas campestris' 'Xanthomonas campestris' . . Bacteria . Xanthomonas campestris . . . . . . . . . . . . . . . . . . . . . 15639 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 15639 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $model_peptide_for_INP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15639 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLQ _Chem_comp.Entry_ID 15639 _Chem_comp.ID NLQ _Chem_comp.Provenance . _Chem_comp.Name N~2~-ACETYL-L-GLUTAMINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NLQ _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H12 N2 O4' _Chem_comp.Formula_weight 188.181 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 21 00:27:49 2007 ; _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)NC(CCC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 2.87 15639 NLQ CC(=O)NC(CCC(=O)N)C(=O)O SMILES OpenEye/OEToolkits 1.4.2 15639 NLQ CC(=O)N[C@@H](CCC(N)=O)C(O)=O SMILES CACTVS 2.87 15639 NLQ CC(=O)N[C@@H](CCC(=O)N)C(=O)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15639 NLQ InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 INCHI InChi 1 15639 NLQ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-acetamido-4-aminocarbonyl-butanoic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15639 NLQ 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 . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ C7 . C7 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ CA . CA . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ CD . CD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ CG . CG . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ H71 . H71 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ H72 . H72 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ H73 . H73 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ HE21 . HE21 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ HE22 . HE22 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ HG1 . HG1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ HG2 . HG2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ HN . HN . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ HO . HO . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ NE2 . NE2 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ O4 . O4 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ OE1 . OE1 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ OXT . OXT . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 NLQ 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 O C . . . . 15639 NLQ 2 . SING O HO . . . . 15639 NLQ 3 . DOUB C OXT . . . . 15639 NLQ 4 . SING C CA . . . . 15639 NLQ 5 . SING CA N . . . . 15639 NLQ 6 . SING CA CB . . . . 15639 NLQ 7 . SING CA HA . . . . 15639 NLQ 8 . SING N C6 . . . . 15639 NLQ 9 . SING N HN . . . . 15639 NLQ 10 . DOUB C6 O4 . . . . 15639 NLQ 11 . SING C6 C7 . . . . 15639 NLQ 12 . SING C7 H71 . . . . 15639 NLQ 13 . SING C7 H72 . . . . 15639 NLQ 14 . SING C7 H73 . . . . 15639 NLQ 15 . SING CB CG . . . . 15639 NLQ 16 . SING CB HB1 . . . . 15639 NLQ 17 . SING CB HB2 . . . . 15639 NLQ 18 . SING CG CD . . . . 15639 NLQ 19 . SING CG HG1 . . . . 15639 NLQ 20 . SING CG HG2 . . . . 15639 NLQ 21 . SING CD NE2 . . . . 15639 NLQ 22 . DOUB CD OE1 . . . . 15639 NLQ 23 . SING NE2 HE21 . . . . 15639 NLQ 24 . SING NE2 HE22 . . . . 15639 NLQ stop_ save_ save_chem_comp_SET _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SET _Chem_comp.Entry_ID 15639 _Chem_comp.ID SET _Chem_comp.Provenance . _Chem_comp.Name AMINOSERINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SET _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N2 O2' _Chem_comp.Formula_weight 104.108 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 21 02:20:30 2007 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)N)N)O SMILES OpenEye/OEToolkits 1.4.2 15639 SET C([C@@H](C(=O)N)N)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15639 SET InChI=1/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1 INCHI InChi 1 15639 SET NC(CO)C(N)=O SMILES_CANONICAL CACTVS 2.87 15639 SET N[C@@H](CO)C(N)=O SMILES CACTVS 2.87 15639 SET stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-amino-3-hydroxy-propanamide 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15639 SET stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET CA . CA . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET HN1 . HN1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET HN2 . HN2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET HNT1 . HNT1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET HNT2 . HNT2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET HOG . HOG . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET NT . NT . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET OG . OG . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15639 SET stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA . . . . 15639 SET 2 . SING N HN1 . . . . 15639 SET 3 . SING N HN2 . . . . 15639 SET 4 . SING CA CB . . . . 15639 SET 5 . SING CA C . . . . 15639 SET 6 . SING CA HA . . . . 15639 SET 7 . SING CB OG . . . . 15639 SET 8 . SING CB HB1 . . . . 15639 SET 9 . SING CB HB2 . . . . 15639 SET 10 . SING OG HOG . . . . 15639 SET 11 . SING NT C . . . . 15639 SET 12 . SING NT HNT1 . . . . 15639 SET 13 . SING NT HNT2 . . . . 15639 SET 14 . DOUB C O . . . . 15639 SET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15639 _Sample.ID 1 _Sample.Type solution _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 'model peptide for INP' 'natural abundance' . . 1 $model_peptide_for_INP . . 3 . . mM . . . . 15639 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 15639 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 15639 _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' 0 . M 15639 1 pH 4.4 . pH 15639 1 pressure 1 . atm 15639 1 temperature 278 . K 15639 1 stop_ save_ ############################ # Computer software used # ############################ save_DELTA _Software.Sf_category software _Software.Sf_framecode DELTA _Software.Entry_ID 15639 _Software.ID 1 _Software.Name Delta _Software.Version 4.3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID JEOL . . 15639 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15639 1 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 15639 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model ALPHA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15639 _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 JEOL ALPHA . 500 . . . 15639 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 15639 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15639 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15639 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15639 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 15639 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15639 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 15639 _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 DQF-COSY' . . . 15639 1 2 '2D 1H-1H TOCSY' . . . 15639 1 3 '2D 1H-1H NOESY' . . . 15639 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $DELTA . . 15639 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 NLQ H H 1 8.52 0.02 . 1 . . . . 1 GLN H . 15639 1 2 . 1 1 1 1 NLQ HA H 1 4.34 0.02 . 1 . . . . 1 GLN HA . 15639 1 3 . 1 1 1 1 NLQ HB2 H 1 1.96 0.02 . 2 . . . . 1 GLN HB2 . 15639 1 4 . 1 1 1 1 NLQ HB3 H 1 2.09 0.02 . 2 . . . . 1 GLN HB3 . 15639 1 5 . 1 1 1 1 NLQ HE21 H 1 7.68 0.02 . 1 . . . . 1 GLN HE21 . 15639 1 6 . 1 1 1 1 NLQ HE22 H 1 7.68 0.02 . 1 . . . . 1 GLN HE22 . 15639 1 7 . 1 1 1 1 NLQ HG2 H 1 2.38 0.02 . 1 . . . . 1 GLN HG2 . 15639 1 8 . 1 1 1 1 NLQ HG3 H 1 2.38 0.02 . 1 . . . . 1 GLN HG3 . 15639 1 9 . 1 1 2 2 THR H H 1 8.43 0.02 . 1 . . . . 2 THR H . 15639 1 10 . 1 1 2 2 THR HA H 1 4.44 0.02 . 1 . . . . 2 THR HA . 15639 1 11 . 1 1 2 2 THR HB H 1 4.32 0.02 . 1 . . . . 2 THR HB . 15639 1 12 . 1 1 2 2 THR HG21 H 1 1.22 0.02 . 1 . . . . 2 THR HG2 . 15639 1 13 . 1 1 2 2 THR HG22 H 1 1.22 0.02 . 1 . . . . 2 THR HG2 . 15639 1 14 . 1 1 2 2 THR HG23 H 1 1.22 0.02 . 1 . . . . 2 THR HG2 . 15639 1 15 . 1 1 3 3 ALA H H 1 8.46 0.02 . 1 . . . . 3 ALA H . 15639 1 16 . 1 1 3 3 ALA HA H 1 4.28 0.02 . 1 . . . . 3 ALA HA . 15639 1 17 . 1 1 3 3 ALA HB1 H 1 1.37 0.02 . 1 . . . . 3 ALA HB . 15639 1 18 . 1 1 3 3 ALA HB2 H 1 1.37 0.02 . 1 . . . . 3 ALA HB . 15639 1 19 . 1 1 3 3 ALA HB3 H 1 1.37 0.02 . 1 . . . . 3 ALA HB . 15639 1 20 . 1 1 4 4 ARG H H 1 8.48 0.02 . 1 . . . . 4 ARG H . 15639 1 21 . 1 1 4 4 ARG HA H 1 4.28 0.02 . 1 . . . . 4 ARG HA . 15639 1 22 . 1 1 4 4 ARG HB2 H 1 1.75 0.02 . 2 . . . . 4 ARG HB2 . 15639 1 23 . 1 1 4 4 ARG HB3 H 1 1.8 0.02 . 2 . . . . 4 ARG HB3 . 15639 1 24 . 1 1 4 4 ARG HD2 H 1 3.18 0.02 . 1 . . . . 4 ARG HD2 . 15639 1 25 . 1 1 4 4 ARG HD3 H 1 3.18 0.02 . 1 . . . . 4 ARG HD3 . 15639 1 26 . 1 1 4 4 ARG HE H 1 7.24 0.02 . 1 . . . . 4 ARG HE . 15639 1 27 . 1 1 4 4 ARG HG2 H 1 1.63 0.02 . 1 . . . . 4 ARG HG2 . 15639 1 28 . 1 1 4 4 ARG HG3 H 1 1.63 0.02 . 1 . . . . 4 ARG HG3 . 15639 1 29 . 1 1 5 5 LYS H H 1 8.64 0.02 . 1 . . . . 5 LYS H . 15639 1 30 . 1 1 5 5 LYS HA H 1 4.32 0.02 . 1 . . . . 5 LYS HA . 15639 1 31 . 1 1 5 5 LYS HB2 H 1 1.77 0.02 . 2 . . . . 5 LYS HB2 . 15639 1 32 . 1 1 5 5 LYS HB3 H 1 1.83 0.02 . 2 . . . . 5 LYS HB3 . 15639 1 33 . 1 1 5 5 LYS HD2 H 1 1.67 0.02 . 1 . . . . 5 LYS HD2 . 15639 1 34 . 1 1 5 5 LYS HD3 H 1 1.67 0.02 . 1 . . . . 5 LYS HD3 . 15639 1 35 . 1 1 5 5 LYS HE2 H 1 3.02 0.02 . 1 . . . . 5 LYS HE2 . 15639 1 36 . 1 1 5 5 LYS HE3 H 1 3.02 0.02 . 1 . . . . 5 LYS HE3 . 15639 1 37 . 1 1 5 5 LYS HG2 H 1 1.45 0.02 . 1 . . . . 5 LYS HG2 . 15639 1 38 . 1 1 5 5 LYS HG3 H 1 1.45 0.02 . 1 . . . . 5 LYS HG3 . 15639 1 39 . 1 1 5 5 LYS HZ1 H 1 7.6 0.02 . 1 . . . . 5 LYS HZ . 15639 1 40 . 1 1 5 5 LYS HZ2 H 1 7.6 0.02 . 1 . . . . 5 LYS HZ . 15639 1 41 . 1 1 5 5 LYS HZ3 H 1 7.6 0.02 . 1 . . . . 5 LYS HZ . 15639 1 42 . 1 1 6 6 GLY H H 1 8.69 0.02 . 1 . . . . 6 GLY H . 15639 1 43 . 1 1 6 6 GLY HA2 H 1 3.98 0.02 . 1 . . . . 6 GLY HA2 . 15639 1 44 . 1 1 6 6 GLY HA3 H 1 3.98 0.02 . 1 . . . . 6 GLY HA3 . 15639 1 45 . 1 1 7 7 SER H H 1 8.35 0.02 . 1 . . . . 7 SER H . 15639 1 46 . 1 1 7 7 SER HA H 1 4.42 0.02 . 1 . . . . 7 SER HA . 15639 1 47 . 1 1 7 7 SER HB2 H 1 3.86 0.02 . 1 . . . . 7 SER HB2 . 15639 1 48 . 1 1 7 7 SER HB3 H 1 3.86 0.02 . 1 . . . . 7 SER HB3 . 15639 1 49 . 1 1 8 8 ASP H H 1 8.51 0.02 . 1 . . . . 8 ASP H . 15639 1 50 . 1 1 8 8 ASP HA H 1 4.61 0.02 . 1 . . . . 8 ASP HA . 15639 1 51 . 1 1 8 8 ASP HB2 H 1 2.66 0.02 . 2 . . . . 8 ASP HB2 . 15639 1 52 . 1 1 8 8 ASP HB3 H 1 2.76 0.02 . 2 . . . . 8 ASP HB3 . 15639 1 53 . 1 1 9 9 LEU H H 1 8.36 0.02 . 1 . . . . 9 LEU H . 15639 1 54 . 1 1 9 9 LEU HA H 1 4.38 0.02 . 1 . . . . 9 LEU HA . 15639 1 55 . 1 1 9 9 LEU HB2 H 1 1.68 0.02 . 4 . . . . 9 LEU HB2 . 15639 1 56 . 1 1 9 9 LEU HB3 H 1 1.68 0.02 . 4 . . . . 9 LEU HB3 . 15639 1 57 . 1 1 9 9 LEU HD11 H 1 0.84 0.02 . 2 . . . . 9 LEU HD1 . 15639 1 58 . 1 1 9 9 LEU HD12 H 1 0.84 0.02 . 2 . . . . 9 LEU HD1 . 15639 1 59 . 1 1 9 9 LEU HD13 H 1 0.84 0.02 . 2 . . . . 9 LEU HD1 . 15639 1 60 . 1 1 9 9 LEU HD21 H 1 0.91 0.02 . 2 . . . . 9 LEU HD2 . 15639 1 61 . 1 1 9 9 LEU HD22 H 1 0.91 0.02 . 2 . . . . 9 LEU HD2 . 15639 1 62 . 1 1 9 9 LEU HD23 H 1 0.91 0.02 . 2 . . . . 9 LEU HD2 . 15639 1 63 . 1 1 9 9 LEU HG H 1 1.62 0.02 . 4 . . . . 9 LEU HG . 15639 1 64 . 1 1 10 10 THR H H 1 8.32 0.02 . 1 . . . . 10 THR H . 15639 1 65 . 1 1 10 10 THR HA H 1 4.37 0.02 . 1 . . . . 10 THR HA . 15639 1 66 . 1 1 10 10 THR HB H 1 4.26 0.02 . 1 . . . . 10 THR HB . 15639 1 67 . 1 1 10 10 THR HG21 H 1 1.2 0.02 . 1 . . . . 10 THR HG2 . 15639 1 68 . 1 1 10 10 THR HG22 H 1 1.2 0.02 . 1 . . . . 10 THR HG2 . 15639 1 69 . 1 1 10 10 THR HG23 H 1 1.2 0.02 . 1 . . . . 10 THR HG2 . 15639 1 70 . 1 1 11 11 THR H H 1 8.16 0.02 . 1 . . . . 11 THR H . 15639 1 71 . 1 1 11 11 THR HA H 1 4.33 0.02 . 1 . . . . 11 THR HA . 15639 1 72 . 1 1 11 11 THR HB H 1 4.2 0.02 . 1 . . . . 11 THR HB . 15639 1 73 . 1 1 11 11 THR HG21 H 1 1.18 0.02 . 1 . . . . 11 THR HG2 . 15639 1 74 . 1 1 11 11 THR HG22 H 1 1.18 0.02 . 1 . . . . 11 THR HG2 . 15639 1 75 . 1 1 11 11 THR HG23 H 1 1.18 0.02 . 1 . . . . 11 THR HG2 . 15639 1 76 . 1 1 12 12 GLY H H 1 8.43 0.02 . 1 . . . . 12 GLY H . 15639 1 77 . 1 1 12 12 GLY HA2 H 1 3.88 0.02 . 2 . . . . 12 GLY HA2 . 15639 1 78 . 1 1 12 12 GLY HA3 H 1 3.94 0.02 . 2 . . . . 12 GLY HA3 . 15639 1 79 . 1 1 13 13 TYR H H 1 8.27 0.02 . 1 . . . . 13 TYR H . 15639 1 80 . 1 1 13 13 TYR HA H 1 4.53 0.02 . 1 . . . . 13 TYR HA . 15639 1 81 . 1 1 13 13 TYR HB2 H 1 2.96 0.02 . 2 . . . . 13 TYR HB2 . 15639 1 82 . 1 1 13 13 TYR HB3 H 1 3.05 0.02 . 2 . . . . 13 TYR HB3 . 15639 1 83 . 1 1 13 13 TYR HD1 H 1 7.11 0.02 . 1 . . . . 13 TYR HD1 . 15639 1 84 . 1 1 13 13 TYR HD2 H 1 7.11 0.02 . 1 . . . . 13 TYR HD2 . 15639 1 85 . 1 1 13 13 TYR HE1 H 1 6.83 0.02 . 1 . . . . 13 TYR HE1 . 15639 1 86 . 1 1 13 13 TYR HE2 H 1 6.83 0.02 . 1 . . . . 13 TYR HE2 . 15639 1 87 . 1 1 14 14 GLY H H 1 8.53 0.02 . 1 . . . . 14 GLY H . 15639 1 88 . 1 1 14 14 GLY HA2 H 1 3.86 0.02 . 2 . . . . 14 GLY HA2 . 15639 1 89 . 1 1 14 14 GLY HA3 H 1 3.94 0.02 . 2 . . . . 14 GLY HA3 . 15639 1 90 . 1 1 15 15 SER H H 1 8.3 0.02 . 1 . . . . 15 SER H . 15639 1 91 . 1 1 15 15 SER HA H 1 4.52 0.02 . 1 . . . . 15 SER HA . 15639 1 92 . 1 1 15 15 SER HB2 H 1 3.85 0.02 . 2 . . . . 15 SER HB2 . 15639 1 93 . 1 1 15 15 SER HB3 H 1 3.92 0.02 . 2 . . . . 15 SER HB3 . 15639 1 94 . 1 1 16 16 THR H H 1 8.37 0.02 . 1 . . . . 16 THR H . 15639 1 95 . 1 1 16 16 THR HA H 1 4.3 0.02 . 1 . . . . 16 THR HA . 15639 1 96 . 1 1 16 16 THR HB H 1 4.19 0.02 . 1 . . . . 16 THR HB . 15639 1 97 . 1 1 16 16 THR HG21 H 1 1.21 0.02 . 1 . . . . 16 THR HG2 . 15639 1 98 . 1 1 16 16 THR HG22 H 1 1.21 0.02 . 1 . . . . 16 THR HG2 . 15639 1 99 . 1 1 16 16 THR HG23 H 1 1.21 0.02 . 1 . . . . 16 THR HG2 . 15639 1 100 . 1 1 17 17 SET H H 1 8.6 0.02 . 1 . . . . 17 SER H . 15639 1 101 . 1 1 17 17 SET HA H 1 4.26 0.02 . 1 . . . . 17 SER HA . 15639 1 102 . 1 1 17 17 SET HB2 H 1 3.92 0.02 . 2 . . . . 17 SER HB2 . 15639 1 103 . 1 1 17 17 SET HB3 H 1 3.97 0.02 . 2 . . . . 17 SER HB3 . 15639 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 55 15639 1 1 56 15639 1 1 63 15639 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 15639 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '2D DQF-COSY' . . . 15639 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 NLQ H H 1 . . 1 1 1 1 NLQ HA H 1 . 7.1 . . 1.5 . . . . . . . . . . . 15639 1 2 3JHNHA . 1 1 2 2 THR H H 1 . . 1 1 2 2 THR HA H 1 . 7.1 . . 1.5 . . . . . . . . . . . 15639 1 3 3JHNHA . 1 1 5 5 LYS H H 1 . . 1 1 5 5 LYS HA H 1 . 6.9 . . 1.5 . . . . . . . . . . . 15639 1 4 3JHNHA . 1 1 7 7 SER H H 1 . . 1 1 7 7 SER HA H 1 . 6.9 . . 1.5 . . . . . . . . . . . 15639 1 5 3JHNHA . 1 1 8 8 ASP H H 1 . . 1 1 8 8 ASP HA H 1 . 6.5 . . 1.5 . . . . . . . . . . . 15639 1 6 3JHNHA . 1 1 10 10 THR H H 1 . . 1 1 10 10 THR HA H 1 . 6.9 . . 1.5 . . . . . . . . . . . 15639 1 7 3JHNHA . 1 1 11 11 THR H H 1 . . 1 1 11 11 THR HA H 1 . 6.5 . . 1.5 . . . . . . . . . . . 15639 1 8 3JHNHA . 1 1 13 13 TYR H H 1 . . 1 1 13 13 TYR HA H 1 . 6.5 . . 1.5 . . . . . . . . . . . 15639 1 9 3JHNHA . 1 1 15 15 SER H H 1 . . 1 1 15 15 SER HA H 1 . 6.9 . . 1.5 . . . . . . . . . . . 15639 1 10 3JHNHA . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR HA H 1 . 8.7 . . 1.5 . . . . . . . . . . . 15639 1 stop_ save_