data_16022 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16022 _Entry.Title ; Tetramer of KIA7W peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-11-06 _Entry.Accession_date 2008-11-06 _Entry.Last_release_date 2015-11-16 _Entry.Original_release_date 2015-11-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.0.8.125 _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 Jorge Lopez-Alonso . P. . 16022 2 Miguel Pardo-Cea . A. . 16022 3 Jaime 'Lopez de la Osa' . . . 16022 4 Avijit Chakrabartty . . . 16022 5 Carlos Gonzalez . . . 16022 6 Douglas Laurents . V. . 16022 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Instituto de Quimica-Fisica Rocasolano, CSIC' . 16022 2 . 'Departments of Medical Biophysics and Biochemistry, University of Toronto' . 16022 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 16022 oligomer . 16022 peptide . 16022 prebiotic . 16022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 16022 '1H chemical shifts' 154 16022 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 . . 2015-11-16 . original BMRB . 16022 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15391 'Tetrameric structure of KIA7 peptide' 16022 BMRB 15392 'Tetrameric structure of KIA7F peptide' 16022 BMRB 16023 'Tetramer of KIA7H peptide' 16022 PDB 2KAG 'BMRB Entry Tracking System' 16022 PDB 2jo4 'Tetrameric structure of KIA7 peptide' 16022 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16022 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Terminal amino acid in KIA7 determines its stability ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jorge Lopez-Alonso . P. . 16022 1 2 Miguel Pardo-Cea . A. . 16022 1 3 Jaime 'Lopez de la Osa' . . . 16022 1 4 Avijit Chakrabartty . . . 16022 1 5 Carlos Gonzalez . . . 16022 1 6 Douglas Laurents . V. . 16022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16022 _Assembly.ID 1 _Assembly.Name 'KIA7W tetramer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'KIA7W peptide, chain 1' 1 $KIA7W A . yes native no no . . . 16022 1 2 'KIA7W peptide, chain 2' 1 $KIA7W A . yes native no no . . . 16022 1 3 'KIA7W peptide, chain 3' 1 $KIA7W A . yes native no no . . . 16022 1 4 'KIA7W peptide, chain 4' 1 $KIA7W A . yes native no no . . . 16022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KIA7W _Entity.Sf_category entity _Entity.Sf_framecode KIA7W _Entity.Entry_ID 16022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KIA7W _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XAKAAAAAIKAIAAIIKAGG WX ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 16022 1 2 . ALA . 16022 1 3 . LYS . 16022 1 4 . ALA . 16022 1 5 . ALA . 16022 1 6 . ALA . 16022 1 7 . ALA . 16022 1 8 . ALA . 16022 1 9 . ILE . 16022 1 10 . LYS . 16022 1 11 . ALA . 16022 1 12 . ILE . 16022 1 13 . ALA . 16022 1 14 . ALA . 16022 1 15 . ILE . 16022 1 16 . ILE . 16022 1 17 . LYS . 16022 1 18 . ALA . 16022 1 19 . GLY . 16022 1 20 . GLY . 16022 1 21 . TRP . 16022 1 22 . NH2 . 16022 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 16022 1 . ALA 2 2 16022 1 . LYS 3 3 16022 1 . ALA 4 4 16022 1 . ALA 5 5 16022 1 . ALA 6 6 16022 1 . ALA 7 7 16022 1 . ALA 8 8 16022 1 . ILE 9 9 16022 1 . LYS 10 10 16022 1 . ALA 11 11 16022 1 . ILE 12 12 16022 1 . ALA 13 13 16022 1 . ALA 14 14 16022 1 . ILE 15 15 16022 1 . ILE 16 16 16022 1 . LYS 17 17 16022 1 . ALA 18 18 16022 1 . GLY 19 19 16022 1 . GLY 20 20 16022 1 . TRP 21 21 16022 1 . NH2 22 22 16022 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 16022 _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 $KIA7W . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 16022 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 16022 _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 $KIA7W . 'chemical synthesis' . . . . . . . . . . . . . . . . 16022 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 16022 _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 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _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 16022 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 16022 ACE CC=O SMILES_CANONICAL CACTVS 3.341 16022 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16022 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 16022 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 16022 ACE O=CC SMILES ACDLabs 10.04 16022 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 16022 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16022 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 . 16022 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 16022 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 16022 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 16022 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 16022 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 16022 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 16022 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 . 16022 ACE 2 . SING C CH3 no N 2 . 16022 ACE 3 . SING C H no N 3 . 16022 ACE 4 . SING CH3 H1 no N 4 . 16022 ACE 5 . SING CH3 H2 no N 5 . 16022 ACE 6 . SING CH3 H3 no N 6 . 16022 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 16022 _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 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _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 16022 NH2 N SMILES ACDLabs 10.04 16022 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 16022 NH2 [NH2] SMILES CACTVS 3.341 16022 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 16022 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 16022 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16022 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 16022 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16022 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 . 16022 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 16022 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 16022 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 . 16022 NH2 2 . SING N HN2 no N 2 . 16022 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H2O _Sample.Sf_category sample _Sample.Sf_framecode H2O _Sample.Entry_ID 16022 _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 KIA7W 'natural abundance' . . 1 $KIA7W . . 3.9 . . mM . . . . 16022 1 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16022 1 3 'sodium acetate' [U-2H] . . . . . . 10 . . mM . . . . 16022 1 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16022 1 stop_ save_ save_D2O _Sample.Sf_category sample _Sample.Sf_framecode D2O _Sample.Entry_ID 16022 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 KIA7W 'natural abundance' . . 1 $KIA7W . . 3.9 . . mM . . . . 16022 2 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16022 2 3 'sodium acetate' [U-2H] . . . . . . 10 . . mM . . . . 16022 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16022 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_H2O _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_H2O _Sample_condition_list.Entry_ID 16022 _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 pH 5.20 0.01 pH 16022 1 pressure 1 . atm 16022 1 temperature 288 0.1 K 16022 1 stop_ save_ save_sample_conditions_D2O _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_D2O _Sample_condition_list.Entry_ID 16022 _Sample_condition_list.ID 2 _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 pH 4.90 0.01 pH 16022 2 pressure 1 . atm 16022 2 temperature 298 0.1 K 16022 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16022 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16022 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16022 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16022 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16022 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 16022 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 16022 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16022 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16022 _Software.ID 4 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16022 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16022 4 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 16022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16022 _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 Bruker Avance . 800 . . . 16022 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 16022 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $H2O isotropic . . 1 $sample_conditions_H2O . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16022 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H2O isotropic . . 1 $sample_conditions_H2O . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16022 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $H2O isotropic . . 1 $sample_conditions_H2O . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16022 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $D2O isotropic . . 2 $sample_conditions_D2O . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16022 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 16022 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16022 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16022 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 16022 _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_H2O _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 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 16022 1 2 '2D 1H-1H TOCSY' . . . 16022 1 3 '2D 1H-1H NOESY' . . . 16022 1 4 '2D 1H-1H TOCSY' . . . 16022 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 2 $SPARKY . . 16022 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 2.157 0.001 . 1 . . . . 1 A CE . 16022 1 2 . 1 1 1 1 ACE H2 H 1 2.157 0.001 . 1 . . . . 1 A CE . 16022 1 3 . 1 1 1 1 ACE H3 H 1 2.157 0.001 . 1 . . . . 1 A CE . 16022 1 4 . 1 1 2 2 ALA H H 1 8.517 0.001 . 1 . . . . 1 A HN . 16022 1 5 . 1 1 2 2 ALA HA H 1 4.221 0.001 . 1 . . . . 1 A HA . 16022 1 6 . 1 1 2 2 ALA HB1 H 1 1.484 0.001 . 1 . . . . 1 A QB . 16022 1 7 . 1 1 2 2 ALA HB2 H 1 1.484 0.001 . 1 . . . . 1 A QB . 16022 1 8 . 1 1 2 2 ALA HB3 H 1 1.484 0.001 . 1 . . . . 1 A QB . 16022 1 9 . 1 1 2 2 ALA CA C 13 55.15 0.01 . 1 . . . . 1 A CA . 16022 1 10 . 1 1 2 2 ALA CB C 13 18.99 0.01 . 1 . . . . 1 A CB . 16022 1 11 . 1 1 3 3 LYS H H 1 8.516 0.001 . 1 . . . . 2 K HN . 16022 1 12 . 1 1 3 3 LYS HA H 1 4.218 0.001 . 1 . . . . 2 K HA . 16022 1 13 . 1 1 3 3 LYS HB2 H 1 1.904 0.001 . 2 . . . . 2 K HB2 . 16022 1 14 . 1 1 3 3 LYS HB3 H 1 1.703 0.001 . 2 . . . . 2 K HB3 . 16022 1 15 . 1 1 3 3 LYS HD2 H 1 1.569 0.001 . 2 . . . . 2 K QD . 16022 1 16 . 1 1 3 3 LYS HD3 H 1 1.569 0.001 . 2 . . . . 2 K QD . 16022 1 17 . 1 1 3 3 LYS HE2 H 1 3.008 0.001 . 2 . . . . 2 K QE . 16022 1 18 . 1 1 3 3 LYS HE3 H 1 3.008 0.001 . 2 . . . . 2 K QE . 16022 1 19 . 1 1 3 3 LYS HG2 H 1 1.420 0.001 . 2 . . . . 2 K QG . 16022 1 20 . 1 1 3 3 LYS HG3 H 1 1.420 0.001 . 2 . . . . 2 K QG . 16022 1 21 . 1 1 3 3 LYS HZ1 H 1 7.568 0.001 . 1 . . . . 2 K QZ . 16022 1 22 . 1 1 3 3 LYS HZ2 H 1 7.568 0.001 . 1 . . . . 2 K QZ . 16022 1 23 . 1 1 3 3 LYS HZ3 H 1 7.568 0.001 . 1 . . . . 2 K QZ . 16022 1 24 . 1 1 3 3 LYS CA C 13 58.26 0.01 . 1 . . . . 2 K CA . 16022 1 25 . 1 1 3 3 LYS CB C 13 29.21 0.01 . 1 . . . . 2 K CB . 16022 1 26 . 1 1 3 3 LYS CG C 13 25.28 0.01 . 1 . . . . 2 K CG . 16022 1 27 . 1 1 4 4 ALA H H 1 8.316 0.001 . 1 . . . . 3 A HN . 16022 1 28 . 1 1 4 4 ALA HA H 1 4.390 0.001 . 1 . . . . 3 A HA . 16022 1 29 . 1 1 4 4 ALA HB1 H 1 1.671 0.001 . 1 . . . . 3 A QB . 16022 1 30 . 1 1 4 4 ALA HB2 H 1 1.671 0.001 . 1 . . . . 3 A QB . 16022 1 31 . 1 1 4 4 ALA HB3 H 1 1.671 0.001 . 1 . . . . 3 A QB . 16022 1 32 . 1 1 4 4 ALA CA C 13 54.30 0.01 . 1 . . . . 3 A CA . 16022 1 33 . 1 1 4 4 ALA CB C 13 18.52 0.01 . 1 . . . . 3 A CB . 16022 1 34 . 1 1 5 5 ALA H H 1 8.569 0.001 . 1 . . . . 4 A HN . 16022 1 35 . 1 1 5 5 ALA HA H 1 3.840 0.001 . 1 . . . . 4 A HA . 16022 1 36 . 1 1 5 5 ALA HB1 H 1 1.229 0.001 . 1 . . . . 4 A QB . 16022 1 37 . 1 1 5 5 ALA HB2 H 1 1.229 0.001 . 1 . . . . 4 A QB . 16022 1 38 . 1 1 5 5 ALA HB3 H 1 1.229 0.001 . 1 . . . . 4 A QB . 16022 1 39 . 1 1 5 5 ALA CA C 13 55.35 0.01 . 1 . . . . 4 A CA . 16022 1 40 . 1 1 5 5 ALA CB C 13 17.46 0.01 . 1 . . . . 4 A CB . 16022 1 41 . 1 1 6 6 ALA H H 1 8.249 0.001 . 1 . . . . 5 A HN . 16022 1 42 . 1 1 6 6 ALA HA H 1 3.713 0.001 . 1 . . . . 5 A HA . 16022 1 43 . 1 1 6 6 ALA HB1 H 1 1.470 0.001 . 1 . . . . 5 A QB . 16022 1 44 . 1 1 6 6 ALA HB2 H 1 1.470 0.001 . 1 . . . . 5 A QB . 16022 1 45 . 1 1 6 6 ALA HB3 H 1 1.470 0.001 . 1 . . . . 5 A QB . 16022 1 46 . 1 1 6 6 ALA CA C 13 55.03 0.01 . 1 . . . . 5 A CA . 16022 1 47 . 1 1 6 6 ALA CB C 13 17.91 0.01 . 1 . . . . 5 A CB . 16022 1 48 . 1 1 7 7 ALA H H 1 7.764 0.001 . 1 . . . . 6 A HN . 16022 1 49 . 1 1 7 7 ALA HA H 1 4.135 0.001 . 1 . . . . 6 A HA . 16022 1 50 . 1 1 7 7 ALA HB1 H 1 1.539 0.001 . 1 . . . . 6 A QB . 16022 1 51 . 1 1 7 7 ALA HB2 H 1 1.539 0.001 . 1 . . . . 6 A QB . 16022 1 52 . 1 1 7 7 ALA HB3 H 1 1.539 0.001 . 1 . . . . 6 A QB . 16022 1 53 . 1 1 7 7 ALA CA C 13 54.76 0.01 . 1 . . . . 6 A CA . 16022 1 54 . 1 1 7 7 ALA CB C 13 18.22 0.01 . 1 . . . . 6 A CB . 16022 1 55 . 1 1 8 8 ALA H H 1 7.970 0.001 . 1 . . . . 7 A HN . 16022 1 56 . 1 1 8 8 ALA HA H 1 4.205 0.001 . 1 . . . . 7 A HA . 16022 1 57 . 1 1 8 8 ALA HB1 H 1 1.373 0.001 . 1 . . . . 7 A QB . 16022 1 58 . 1 1 8 8 ALA HB2 H 1 1.373 0.001 . 1 . . . . 7 A QB . 16022 1 59 . 1 1 8 8 ALA HB3 H 1 1.373 0.001 . 1 . . . . 7 A QB . 16022 1 60 . 1 1 8 8 ALA CA C 13 55.08 0.01 . 1 . . . . 7 A CA . 16022 1 61 . 1 1 8 8 ALA CB C 13 19.20 0.01 . 1 . . . . 7 A CB . 16022 1 62 . 1 1 9 9 ILE H H 1 8.206 0.001 . 1 . . . . 8 I HN . 16022 1 63 . 1 1 9 9 ILE HA H 1 3.431 0.001 . 1 . . . . 8 I HA . 16022 1 64 . 1 1 9 9 ILE HB H 1 1.320 0.001 . 1 . . . . 8 I HB . 16022 1 65 . 1 1 9 9 ILE HD11 H 1 0.035 0.001 . 1 . . . . 8 I QD1 . 16022 1 66 . 1 1 9 9 ILE HD12 H 1 0.035 0.001 . 1 . . . . 8 I QD1 . 16022 1 67 . 1 1 9 9 ILE HD13 H 1 0.035 0.001 . 1 . . . . 8 I QD1 . 16022 1 68 . 1 1 9 9 ILE HG12 H 1 0.619 0.001 . 2 . . . . 8 I HG12 . 16022 1 69 . 1 1 9 9 ILE HG13 H 1 0.292 0.001 . 2 . . . . 8 I HG13 . 16022 1 70 . 1 1 9 9 ILE HG21 H 1 -0.09 0.001 . 1 . . . . 8 I QG2 . 16022 1 71 . 1 1 9 9 ILE HG22 H 1 -0.09 0.001 . 1 . . . . 8 I QG2 . 16022 1 72 . 1 1 9 9 ILE HG23 H 1 -0.09 0.001 . 1 . . . . 8 I QG2 . 16022 1 73 . 1 1 9 9 ILE CA C 13 62.38 0.01 . 1 . . . . 8 I CA . 16022 1 74 . 1 1 9 9 ILE CB C 13 36.22 0.01 . 1 . . . . 8 I CB . 16022 1 75 . 1 1 9 9 ILE CD1 C 13 12.66 0.01 . 1 . . . . 8 I CD . 16022 1 76 . 1 1 9 9 ILE CG1 C 13 28.43 0.01 . 1 . . . . 8 I CG1 . 16022 1 77 . 1 1 9 9 ILE CG2 C 13 17.23 0.01 . 1 . . . . 8 I CG2 . 16022 1 78 . 1 1 10 10 LYS H H 1 7.526 0.001 . 1 . . . . 9 K HN . 16022 1 79 . 1 1 10 10 LYS HA H 1 3.934 0.001 . 1 . . . . 9 K HA . 16022 1 80 . 1 1 10 10 LYS HB2 H 1 1.907 0.001 . 2 . . . . 9 K HB2 . 16022 1 81 . 1 1 10 10 LYS HB3 H 1 1.738 0.001 . 2 . . . . 9 K HB3 . 16022 1 82 . 1 1 10 10 LYS HD2 H 1 1.474 0.001 . 2 . . . . 9 K QD . 16022 1 83 . 1 1 10 10 LYS HD3 H 1 1.474 0.001 . 2 . . . . 9 K QD . 16022 1 84 . 1 1 10 10 LYS HE2 H 1 3.033 0.001 . 2 . . . . 9 K QE . 16022 1 85 . 1 1 10 10 LYS HE3 H 1 3.033 0.001 . 2 . . . . 9 K QE . 16022 1 86 . 1 1 10 10 LYS HG2 H 1 1.626 0.001 . 2 . . . . 9 K QG . 16022 1 87 . 1 1 10 10 LYS HG3 H 1 1.626 0.001 . 2 . . . . 9 K QG . 16022 1 88 . 1 1 10 10 LYS HZ1 H 1 7.638 0.001 . 1 . . . . 9 K QZ . 16022 1 89 . 1 1 10 10 LYS HZ2 H 1 7.638 0.001 . 1 . . . . 9 K QZ . 16022 1 90 . 1 1 10 10 LYS HZ3 H 1 7.638 0.001 . 1 . . . . 9 K QZ . 16022 1 91 . 1 1 10 10 LYS CA C 13 59.79 0.01 . 1 . . . . 9 K CA . 16022 1 92 . 1 1 10 10 LYS CB C 13 29.48 0.01 . 1 . . . . 9 K CB . 16022 1 93 . 1 1 10 10 LYS CE C 13 41.97 0.01 . 1 . . . . 9 K CE . 16022 1 94 . 1 1 10 10 LYS CG C 13 25.63 0.01 . 1 . . . . 9 K CG . 16022 1 95 . 1 1 11 11 ALA H H 1 7.755 0.001 . 1 . . . . 10 A HN . 16022 1 96 . 1 1 11 11 ALA HA H 1 4.223 0.001 . 1 . . . . 10 A HA . 16022 1 97 . 1 1 11 11 ALA HB1 H 1 1.569 0.001 . 1 . . . . 10 A QB . 16022 1 98 . 1 1 11 11 ALA HB2 H 1 1.569 0.001 . 1 . . . . 10 A QB . 16022 1 99 . 1 1 11 11 ALA HB3 H 1 1.569 0.001 . 1 . . . . 10 A QB . 16022 1 100 . 1 1 11 11 ALA CA C 13 54.26 0.01 . 1 . . . . 10 A CA . 16022 1 101 . 1 1 11 11 ALA CB C 13 17.98 0.01 . 1 . . . . 10 A CB . 16022 1 102 . 1 1 12 12 ILE H H 1 8.540 0.001 . 1 . . . . 11 I HN . 16022 1 103 . 1 1 12 12 ILE HA H 1 3.528 0.001 . 1 . . . . 11 I HA . 16022 1 104 . 1 1 12 12 ILE HB H 1 1.789 0.001 . 1 . . . . 11 I HB . 16022 1 105 . 1 1 12 12 ILE HD11 H 1 0.644 0.001 . 1 . . . . 11 I QD1 . 16022 1 106 . 1 1 12 12 ILE HD12 H 1 0.644 0.001 . 1 . . . . 11 I QD1 . 16022 1 107 . 1 1 12 12 ILE HD13 H 1 0.644 0.001 . 1 . . . . 11 I QD1 . 16022 1 108 . 1 1 12 12 ILE HG12 H 1 0.852 0.001 . 2 . . . . 11 I HG12 . 16022 1 109 . 1 1 12 12 ILE HG13 H 1 2.151 0.001 . 2 . . . . 11 I HG13 . 16022 1 110 . 1 1 12 12 ILE HG21 H 1 0.747 0.001 . 1 . . . . 11 I QG2 . 16022 1 111 . 1 1 12 12 ILE HG22 H 1 0.747 0.001 . 1 . . . . 11 I QG2 . 16022 1 112 . 1 1 12 12 ILE HG23 H 1 0.747 0.001 . 1 . . . . 11 I QG2 . 16022 1 113 . 1 1 12 12 ILE CA C 13 65.94 0.01 . 1 . . . . 11 I CA . 16022 1 114 . 1 1 12 12 ILE CB C 13 38.22 0.01 . 1 . . . . 11 I CB . 16022 1 115 . 1 1 12 12 ILE CD1 C 13 13.96 0.01 . 1 . . . . 11 I CD . 16022 1 116 . 1 1 12 12 ILE CG1 C 13 30.31 0.01 . 1 . . . . 11 I CG1 . 16022 1 117 . 1 1 12 12 ILE CG2 C 13 17.19 0.01 . 1 . . . . 11 I CG2 . 16022 1 118 . 1 1 13 13 ALA H H 1 9.097 0.001 . 1 . . . . 12 A HN . 16022 1 119 . 1 1 13 13 ALA HA H 1 3.879 0.001 . 1 . . . . 12 A HA . 16022 1 120 . 1 1 13 13 ALA HB1 H 1 1.541 0.001 . 1 . . . . 12 A QB . 16022 1 121 . 1 1 13 13 ALA HB2 H 1 1.541 0.001 . 1 . . . . 12 A QB . 16022 1 122 . 1 1 13 13 ALA HB3 H 1 1.541 0.001 . 1 . . . . 12 A QB . 16022 1 123 . 1 1 13 13 ALA CA C 13 55.60 0.01 . 1 . . . . 12 A CA . 16022 1 124 . 1 1 14 14 ALA H H 1 7.791 0.001 . 1 . . . . 13 A HN . 16022 1 125 . 1 1 14 14 ALA HA H 1 4.234 0.001 . 1 . . . . 13 A HA . 16022 1 126 . 1 1 14 14 ALA HB1 H 1 1.575 0.001 . 1 . . . . 13 A QB . 16022 1 127 . 1 1 14 14 ALA HB2 H 1 1.575 0.001 . 1 . . . . 13 A QB . 16022 1 128 . 1 1 14 14 ALA HB3 H 1 1.575 0.001 . 1 . . . . 13 A QB . 16022 1 129 . 1 1 15 15 ILE H H 1 7.446 0.001 . 1 . . . . 14 I HN . 16022 1 130 . 1 1 15 15 ILE HA H 1 3.783 0.001 . 1 . . . . 14 I HA . 16022 1 131 . 1 1 15 15 ILE HB H 1 2.096 0.001 . 1 . . . . 14 I HB . 16022 1 132 . 1 1 15 15 ILE HD11 H 1 0.808 0.001 . 1 . . . . 14 I QD1 . 16022 1 133 . 1 1 15 15 ILE HD12 H 1 0.808 0.001 . 1 . . . . 14 I QD1 . 16022 1 134 . 1 1 15 15 ILE HD13 H 1 0.808 0.001 . 1 . . . . 14 I QD1 . 16022 1 135 . 1 1 15 15 ILE HG12 H 1 1.817 0.001 . 2 . . . . 14 I HG12 . 16022 1 136 . 1 1 15 15 ILE HG13 H 1 1.147 0.001 . 2 . . . . 14 I HG13 . 16022 1 137 . 1 1 15 15 ILE HG21 H 1 1.036 0.001 . 1 . . . . 14 I QG2 . 16022 1 138 . 1 1 15 15 ILE HG22 H 1 1.036 0.001 . 1 . . . . 14 I QG2 . 16022 1 139 . 1 1 15 15 ILE HG23 H 1 1.036 0.001 . 1 . . . . 14 I QG2 . 16022 1 140 . 1 1 15 15 ILE CA C 13 65.17 0.01 . 1 . . . . 14 I CA . 16022 1 141 . 1 1 15 15 ILE CB C 13 38.60 0.01 . 1 . . . . 14 I CB . 16022 1 142 . 1 1 15 15 ILE CD1 C 13 14.80 0.01 . 1 . . . . 14 I CD . 16022 1 143 . 1 1 15 15 ILE CG2 C 13 17.01 0.01 . 1 . . . . 14 I CG2 . 16022 1 144 . 1 1 16 16 ILE H H 1 8.076 0.001 . 1 . . . . 15 I HN . 16022 1 145 . 1 1 16 16 ILE HA H 1 4.196 0.001 . 1 . . . . 15 I HA . 16022 1 146 . 1 1 16 16 ILE HB H 1 2.349 0.001 . 1 . . . . 15 I HB . 16022 1 147 . 1 1 16 16 ILE HD11 H 1 0.683 0.001 . 1 . . . . 15 I QD1 . 16022 1 148 . 1 1 16 16 ILE HD12 H 1 0.683 0.001 . 1 . . . . 15 I QD1 . 16022 1 149 . 1 1 16 16 ILE HD13 H 1 0.683 0.001 . 1 . . . . 15 I QD1 . 16022 1 150 . 1 1 16 16 ILE HG12 H 1 1.757 0.001 . 2 . . . . 15 I HG12 . 16022 1 151 . 1 1 16 16 ILE HG13 H 1 1.285 0.001 . 2 . . . . 15 I HG13 . 16022 1 152 . 1 1 16 16 ILE HG21 H 1 1.047 0.001 . 1 . . . . 15 I QG2 . 16022 1 153 . 1 1 16 16 ILE HG22 H 1 1.047 0.001 . 1 . . . . 15 I QG2 . 16022 1 154 . 1 1 16 16 ILE HG23 H 1 1.047 0.001 . 1 . . . . 15 I QG2 . 16022 1 155 . 1 1 16 16 ILE CA C 13 62.13 0.01 . 1 . . . . 15 I CA . 16022 1 156 . 1 1 16 16 ILE CB C 13 36.37 0.01 . 1 . . . . 15 I CB . 16022 1 157 . 1 1 16 16 ILE CD1 C 13 10.68 0.01 . 1 . . . . 15 I CD . 16022 1 158 . 1 1 16 16 ILE CG1 C 13 28.24 0.01 . 1 . . . . 15 I CG1 . 16022 1 159 . 1 1 16 16 ILE CG2 C 13 18.32 0.01 . 1 . . . . 15 I CG2 . 16022 1 160 . 1 1 17 17 LYS H H 1 8.582 0.001 . 1 . . . . 16 K HN . 16022 1 161 . 1 1 17 17 LYS HA H 1 4.117 0.001 . 1 . . . . 16 K HA . 16022 1 162 . 1 1 17 17 LYS HB2 H 1 1.902 0.001 . 2 . . . . 16 K HB2 . 16022 1 163 . 1 1 17 17 LYS HB3 H 1 1.997 0.001 . 2 . . . . 16 K HB3 . 16022 1 164 . 1 1 17 17 LYS HD2 H 1 1.708 0.001 . 2 . . . . 16 K QD . 16022 1 165 . 1 1 17 17 LYS HD3 H 1 1.708 0.001 . 2 . . . . 16 K QD . 16022 1 166 . 1 1 17 17 LYS HE2 H 1 2.994 0.001 . 2 . . . . 16 K QE . 16022 1 167 . 1 1 17 17 LYS HE3 H 1 2.994 0.001 . 2 . . . . 16 K QE . 16022 1 168 . 1 1 17 17 LYS HG2 H 1 1.410 0.001 . 2 . . . . 16 K QG . 16022 1 169 . 1 1 17 17 LYS HG3 H 1 1.410 0.001 . 2 . . . . 16 K QG . 16022 1 170 . 1 1 17 17 LYS HZ1 H 1 7.573 0.001 . 1 . . . . 16 K QZ . 16022 1 171 . 1 1 17 17 LYS HZ2 H 1 7.573 0.001 . 1 . . . . 16 K QZ . 16022 1 172 . 1 1 17 17 LYS HZ3 H 1 7.573 0.001 . 1 . . . . 16 K QZ . 16022 1 173 . 1 1 17 17 LYS CA C 13 59.05 0.01 . 1 . . . . 16 K CA . 16022 1 174 . 1 1 17 17 LYS CB C 13 32.55 0.01 . 1 . . . . 16 K CB . 16022 1 175 . 1 1 17 17 LYS CE C 13 41.99 0.01 . 1 . . . . 16 K CE . 16022 1 176 . 1 1 18 18 ALA H H 1 8.211 0.001 . 1 . . . . 17 A HN . 16022 1 177 . 1 1 18 18 ALA HA H 1 4.102 0.001 . 1 . . . . 17 A HA . 16022 1 178 . 1 1 18 18 ALA HB1 H 1 1.508 0.001 . 1 . . . . 17 A QB . 16022 1 179 . 1 1 18 18 ALA HB2 H 1 1.508 0.001 . 1 . . . . 17 A QB . 16022 1 180 . 1 1 18 18 ALA HB3 H 1 1.508 0.001 . 1 . . . . 17 A QB . 16022 1 181 . 1 1 18 18 ALA CA C 13 54.66 0.01 . 1 . . . . 17 A CA . 16022 1 182 . 1 1 19 19 GLY H H 1 7.391 0.001 . 1 . . . . 18 G HN . 16022 1 183 . 1 1 19 19 GLY HA2 H 1 3.692 0.001 . 2 . . . . 18 G HA1 . 16022 1 184 . 1 1 19 19 GLY HA3 H 1 2.785 0.001 . 2 . . . . 18 G HA2 . 16022 1 185 . 1 1 20 20 GLY H H 1 7.391 0.001 . 1 . . . . 19 G HN . 16022 1 186 . 1 1 20 20 GLY HA2 H 1 3.717 0.001 . 2 . . . . 19 G QA . 16022 1 187 . 1 1 20 20 GLY HA3 H 1 3.717 0.001 . 2 . . . . 19 G QA . 16022 1 188 . 1 1 20 20 GLY CA C 13 44.33 0.01 . 1 . . . . 19 G CA . 16022 1 189 . 1 1 21 21 TRP H H 1 7.300 0.01 . 1 . . . . 20 W HN . 16022 1 190 . 1 1 21 21 TRP HA H 1 4.550 0.001 . 1 . . . . 20 W HA . 16022 1 191 . 1 1 21 21 TRP HB2 H 1 3.014 0.001 . 2 . . . . 20 W HB2 . 16022 1 192 . 1 1 21 21 TRP HB3 H 1 3.284 0.001 . 2 . . . . 20 W HB3 . 16022 1 193 . 1 1 21 21 TRP HD1 H 1 7.294 0.001 . 1 . . . . 20 W HD1 . 16022 1 194 . 1 1 21 21 TRP HE1 H 1 10.207 0.001 . 1 . . . . 20 W HE1 . 16022 1 195 . 1 1 21 21 TRP HE3 H 1 7.821 0.01 . 1 . . . . 20 W HE3 . 16022 1 196 . 1 1 21 21 TRP HH2 H 1 6.948 0.01 . 1 . . . . 20 W HH2 . 16022 1 197 . 1 1 21 21 TRP HZ2 H 1 7.279 0.01 . 1 . . . . 20 W HZ2 . 16022 1 198 . 1 1 21 21 TRP HZ3 H 1 6.940 0.01 . 1 . . . . 20 W HZ3 . 16022 1 199 . 1 1 21 21 TRP CA C 13 58.78 0.01 . 1 . . . . 20 W CA . 16022 1 200 . 1 1 21 21 TRP CB C 13 29.32 0.01 . 1 . . . . 20 W CB . 16022 1 201 . 1 1 22 22 NH2 HN1 H 1 7.156 0.01 . 2 . . . . 20 W HE . 16022 1 202 . 1 1 22 22 NH2 HN2 H 1 7.738 0.01 . 2 . . . . 20 W HE . 16022 1 stop_ save_