data_16551 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16551 _Entry.Title ; Specific motifs of the V-ATPase a2-subunit isoform interact with catalytic and regulatory domains of ARNO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-11 _Entry.Accession_date 2009-10-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'ARNO peptide from 375-400 amino acids with phosphorylated Ser392.' _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 Maria Merkulova . . . 16551 2 Anastasia Bakulina . . . 16551 3 Youg Thaker . R. . 16551 4 Gerhard 'Gr ber' . . . 16551 5 Vladimir Marshansky . . . 16551 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16551 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ARNO PB domain' . 16551 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16551 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 172 16551 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 3 . . 2010-08-12 2009-10-11 update BMRB 'update entry citation' 16551 2 . . 2010-06-03 2009-10-11 update BMRB 'edit assembly name' 16551 1 . . 2010-02-18 2009-10-11 original author 'original release' 16551 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16550 'ARNO-(375-400) apo form' 16551 PDB 2KPB 'BMRB Entry Tracking System' 16551 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16551 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20153292 _Citation.Full_citation . _Citation.Title 'Specific motifs of the V-ATPase a2-subunit isoform interact with catalytic and regulatory domains of ARNO.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1797 _Citation.Journal_issue 8 _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 1398 _Citation.Page_last 1409 _Citation.Year 2010 _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 Maria Merkulova . . . 16551 1 2 Anastasia Bakulina . . . 16551 1 3 'Youg Raj' Thaker . . . 16551 1 4 Gerhard Gruber . . . 16551 1 5 Vladimir Marshansky . . . 16551 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16551 _Assembly.ID 1 _Assembly.Name ARNO-p _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ARNO-p(375-400) 1 $ARNO-p(375-400) A . yes native no no . . . 16551 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ARNO-p(375-400) _Entity.Sf_category entity _Entity.Sf_framecode ARNO-p(375-400) _Entity.Entry_ID 16551 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ARNO-p(375-400) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VSVDPFYEMLAARKKRIXVK KKQEQP ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3083 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _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 1 no REF XP_006643234 . "PREDICTED: uncharacterized protein LOC102686510 [Lepisosteus oculatus]" . . . . . 65.38 503 100.00 100.00 2.12e-01 . . . . 16551 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Guanine nucleotide exchange factore (GEF) for small molecule GTPase,Arf6' 16551 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 . VAL . 16551 1 2 . SER . 16551 1 3 . VAL . 16551 1 4 . ASP . 16551 1 5 . PRO . 16551 1 6 . PHE . 16551 1 7 . TYR . 16551 1 8 . GLU . 16551 1 9 . MET . 16551 1 10 . LEU . 16551 1 11 . ALA . 16551 1 12 . ALA . 16551 1 13 . ARG . 16551 1 14 . LYS . 16551 1 15 . LYS . 16551 1 16 . ARG . 16551 1 17 . ILE . 16551 1 18 . SEP . 16551 1 19 . VAL . 16551 1 20 . LYS . 16551 1 21 . LYS . 16551 1 22 . LYS . 16551 1 23 . GLN . 16551 1 24 . GLU . 16551 1 25 . GLN . 16551 1 26 . PRO . 16551 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 . VAL 1 1 16551 1 . SER 2 2 16551 1 . VAL 3 3 16551 1 . ASP 4 4 16551 1 . PRO 5 5 16551 1 . PHE 6 6 16551 1 . TYR 7 7 16551 1 . GLU 8 8 16551 1 . MET 9 9 16551 1 . LEU 10 10 16551 1 . ALA 11 11 16551 1 . ALA 12 12 16551 1 . ARG 13 13 16551 1 . LYS 14 14 16551 1 . LYS 15 15 16551 1 . ARG 16 16 16551 1 . ILE 17 17 16551 1 . SEP 18 18 16551 1 . VAL 19 19 16551 1 . LYS 20 20 16551 1 . LYS 21 21 16551 1 . LYS 22 22 16551 1 . GLN 23 23 16551 1 . GLU 24 24 16551 1 . GLN 25 25 16551 1 . PRO 26 26 16551 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 16551 _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 $ARNO-p(375-400) . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16551 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 16551 _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 $ARNO-p(375-400) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16551 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 16551 _Chem_comp.ID SEP _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _Chem_comp.Processing_site RCSB _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 Fri Nov 11 12:48:26 2011 ; _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 16551 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 16551 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16551 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 16551 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 16551 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 16551 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 16551 SEP 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-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16551 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 16551 SEP 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 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 16551 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 16551 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 16551 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 16551 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 16551 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 16551 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 16551 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 16551 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 16551 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 16551 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 16551 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 16551 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 16551 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 16551 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 16551 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 16551 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 16551 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 16551 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 16551 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 16551 SEP 2 . SING N H no N 2 . 16551 SEP 3 . SING N H2 no N 3 . 16551 SEP 4 . SING CA CB no N 4 . 16551 SEP 5 . SING CA C no N 5 . 16551 SEP 6 . SING CA HA no N 6 . 16551 SEP 7 . SING CB OG no N 7 . 16551 SEP 8 . SING CB HB2 no N 8 . 16551 SEP 9 . SING CB HB3 no N 9 . 16551 SEP 10 . SING OG P no N 10 . 16551 SEP 11 . DOUB C O no N 11 . 16551 SEP 12 . SING C OXT no N 12 . 16551 SEP 13 . SING OXT HXT no N 13 . 16551 SEP 14 . DOUB P O1P no N 14 . 16551 SEP 15 . SING P O2P no N 15 . 16551 SEP 16 . SING P O3P no N 16 . 16551 SEP 17 . SING O2P HOP2 no N 17 . 16551 SEP 18 . SING O3P HOP3 no N 18 . 16551 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16551 _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 ARNO-p(375-400) 'natural abundance' . . 1 $ARNO-p(375-400) . . . 1 2 mM . . . . 16551 1 2 H20 'natural abundance' . . . . . . 90 . . % . . . . 16551 1 3 D20 'natural abundance' . . . . . . 10 . . % . . . . 16551 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 16551 _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 temperature 298 . K 16551 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16551 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16551 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16551 1 'data analysis' 16551 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 16551 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16551 _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 . 600 . . . 16551 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 16551 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16551 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16551 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 16551 _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 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 16551 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 16551 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 16551 1 2 '2D 1H-1H NOESY' . . . 16551 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 VAL HB H 1 2.268 0.001 . 1 . . . . 1 V HB . 16551 1 2 . 1 1 1 1 VAL HG11 H 1 1.081 0.000 . 2 . . . . 1 V HG1 . 16551 1 3 . 1 1 1 1 VAL HG12 H 1 1.081 0.000 . 2 . . . . 1 V HG1 . 16551 1 4 . 1 1 1 1 VAL HG13 H 1 1.081 0.000 . 2 . . . . 1 V HG1 . 16551 1 5 . 1 1 1 1 VAL HG21 H 1 0.976 0.000 . 2 . . . . 1 V HG2 . 16551 1 6 . 1 1 1 1 VAL HG22 H 1 0.976 0.000 . 2 . . . . 1 V HG2 . 16551 1 7 . 1 1 1 1 VAL HG23 H 1 0.976 0.000 . 2 . . . . 1 V HG2 . 16551 1 8 . 1 1 2 2 SER H H 1 8.538 0.006 . 1 . . . . 2 S H . 16551 1 9 . 1 1 2 2 SER HA H 1 4.707 0.002 . 1 . . . . 2 S HA . 16551 1 10 . 1 1 2 2 SER HB2 H 1 3.883 0.002 . 2 . . . . 2 S HB2 . 16551 1 11 . 1 1 2 2 SER HB3 H 1 3.883 0.009 . 2 . . . . 2 S HB3 . 16551 1 12 . 1 1 3 3 VAL H H 1 8.131 0.010 . 1 . . . . 3 V H . 16551 1 13 . 1 1 3 3 VAL HA H 1 4.261 0.011 . 1 . . . . 3 V HA . 16551 1 14 . 1 1 3 3 VAL HB H 1 2.130 0.003 . 1 . . . . 3 V HB . 16551 1 15 . 1 1 3 3 VAL HG11 H 1 0.979 0.002 . 2 . . . . 3 V HG1 . 16551 1 16 . 1 1 3 3 VAL HG12 H 1 0.979 0.002 . 2 . . . . 3 V HG1 . 16551 1 17 . 1 1 3 3 VAL HG13 H 1 0.979 0.002 . 2 . . . . 3 V HG1 . 16551 1 18 . 1 1 4 4 ASP H H 1 8.287 0.004 . 1 . . . . 4 D H . 16551 1 19 . 1 1 4 4 ASP HA H 1 5.048 0.011 . 1 . . . . 4 D HA . 16551 1 20 . 1 1 4 4 ASP HB2 H 1 2.966 0.074 . 2 . . . . 4 D HB2 . 16551 1 21 . 1 1 4 4 ASP HB3 H 1 2.965 0.066 . 2 . . . . 4 D HB3 . 16551 1 22 . 1 1 5 5 PRO HB2 H 1 2.343 0.003 . 2 . . . . 5 P HB2 . 16551 1 23 . 1 1 5 5 PRO HB3 H 1 2.218 0.008 . 2 . . . . 5 P HB3 . 16551 1 24 . 1 1 5 5 PRO HD2 H 1 3.919 0.061 . 2 . . . . 5 P HD2 . 16551 1 25 . 1 1 5 5 PRO HD3 H 1 3.840 0.050 . 2 . . . . 5 P HD3 . 16551 1 26 . 1 1 5 5 PRO HG2 H 1 1.978 0.006 . 2 . . . . 5 P HG2 . 16551 1 27 . 1 1 5 5 PRO HG3 H 1 1.861 0.005 . 2 . . . . 5 P HG3 . 16551 1 28 . 1 1 6 6 PHE H H 1 7.773 0.019 . 1 . . . . 6 F H . 16551 1 29 . 1 1 6 6 PHE HA H 1 4.363 0.016 . 1 . . . . 6 F HA . 16551 1 30 . 1 1 6 6 PHE HB2 H 1 3.176 0.010 . 2 . . . . 6 F HB2 . 16551 1 31 . 1 1 6 6 PHE HB3 H 1 3.049 0.014 . 2 . . . . 6 F HB3 . 16551 1 32 . 1 1 6 6 PHE HD1 H 1 7.169 0.099 . 1 . . . . 6 F HD1 . 16551 1 33 . 1 1 6 6 PHE HE1 H 1 7.194 0.049 . 1 . . . . 6 F HE1 . 16551 1 34 . 1 1 6 6 PHE HZ H 1 6.944 0.002 . 1 . . . . 6 F HZ . 16551 1 35 . 1 1 7 7 TYR H H 1 7.544 0.025 . 1 . . . . 7 Y H . 16551 1 36 . 1 1 7 7 TYR HA H 1 4.191 0.013 . 1 . . . . 7 Y HA . 16551 1 37 . 1 1 7 7 TYR HB2 H 1 3.189 0.007 . 2 . . . . 7 Y HB2 . 16551 1 38 . 1 1 7 7 TYR HB3 H 1 3.133 0.006 . 2 . . . . 7 Y HB3 . 16551 1 39 . 1 1 7 7 TYR HD1 H 1 7.061 0.146 . 1 . . . . 7 Y HD1 . 16551 1 40 . 1 1 7 7 TYR HE1 H 1 7.091 0.099 . 1 . . . . 7 Y HE1 . 16551 1 41 . 1 1 8 8 GLU H H 1 7.951 0.029 . 1 . . . . 8 E H . 16551 1 42 . 1 1 8 8 GLU HA H 1 4.071 0.017 . 1 . . . . 8 E HA . 16551 1 43 . 1 1 8 8 GLU HB2 H 1 2.216 0.008 . 2 . . . . 8 E HB2 . 16551 1 44 . 1 1 8 8 GLU HG2 H 1 2.547 0.006 . 2 . . . . 8 E HG2 . 16551 1 45 . 1 1 9 9 MET H H 1 8.057 0.036 . 1 . . . . 9 M H . 16551 1 46 . 1 1 9 9 MET HA H 1 4.170 0.020 . 1 . . . . 9 M HA . 16551 1 47 . 1 1 9 9 MET HB2 H 1 2.239 0.013 . 2 . . . . 9 M HB2 . 16551 1 48 . 1 1 9 9 MET HB3 H 1 2.170 0.014 . 2 . . . . 9 M HB3 . 16551 1 49 . 1 1 9 9 MET HG2 H 1 2.736 0.007 . 2 . . . . 9 M HG2 . 16551 1 50 . 1 1 9 9 MET HG3 H 1 2.556 0.006 . 2 . . . . 9 M HG3 . 16551 1 51 . 1 1 10 10 LEU H H 1 8.006 0.032 . 1 . . . . 10 L H . 16551 1 52 . 1 1 10 10 LEU HA H 1 4.020 0.008 . 1 . . . . 10 L HA . 16551 1 53 . 1 1 10 10 LEU HB2 H 1 1.704 0.011 . 2 . . . . 10 L HB2 . 16551 1 54 . 1 1 10 10 LEU HB3 H 1 1.553 0.011 . 2 . . . . 10 L HB3 . 16551 1 55 . 1 1 10 10 LEU HD11 H 1 0.857 0.012 . 1 . . . . 10 L HD1 . 16551 1 56 . 1 1 10 10 LEU HD12 H 1 0.857 0.012 . 1 . . . . 10 L HD1 . 16551 1 57 . 1 1 10 10 LEU HD13 H 1 0.857 0.012 . 1 . . . . 10 L HD1 . 16551 1 58 . 1 1 10 10 LEU HG H 1 1.505 0.079 . 1 . . . . 10 L HG . 16551 1 59 . 1 1 11 11 ALA H H 1 8.284 0.052 . 1 . . . . 11 A H . 16551 1 60 . 1 1 11 11 ALA HA H 1 4.174 0.167 . 1 . . . . 11 A HA . 16551 1 61 . 1 1 11 11 ALA HB1 H 1 1.431 0.006 . 1 . . . . 11 A HB . 16551 1 62 . 1 1 11 11 ALA HB2 H 1 1.431 0.006 . 1 . . . . 11 A HB . 16551 1 63 . 1 1 11 11 ALA HB3 H 1 1.431 0.006 . 1 . . . . 11 A HB . 16551 1 64 . 1 1 12 12 ALA H H 1 8.097 0.044 . 1 . . . . 12 A H . 16551 1 65 . 1 1 12 12 ALA HA H 1 4.140 0.013 . 1 . . . . 12 A HA . 16551 1 66 . 1 1 12 12 ALA HB1 H 1 1.587 0.008 . 1 . . . . 12 A HB . 16551 1 67 . 1 1 12 12 ALA HB2 H 1 1.587 0.008 . 1 . . . . 12 A HB . 16551 1 68 . 1 1 12 12 ALA HB3 H 1 1.587 0.008 . 1 . . . . 12 A HB . 16551 1 69 . 1 1 13 13 ARG H H 1 8.108 0.037 . 1 . . . . 13 R H . 16551 1 70 . 1 1 13 13 ARG HA H 1 4.028 0.010 . 1 . . . . 13 R HA . 16551 1 71 . 1 1 13 13 ARG HB2 H 1 2.027 0.011 . 2 . . . . 13 R HB2 . 16551 1 72 . 1 1 13 13 ARG HB3 H 1 1.884 0.011 . 2 . . . . 13 R HB3 . 16551 1 73 . 1 1 13 13 ARG HD2 H 1 3.187 0.001 . 2 . . . . 13 R HD2 . 16551 1 74 . 1 1 13 13 ARG HD3 H 1 3.183 0.002 . 2 . . . . 13 R HD3 . 16551 1 75 . 1 1 13 13 ARG HG2 H 1 1.699 0.001 . 2 . . . . 13 R HG2 . 16551 1 76 . 1 1 13 13 ARG HG3 H 1 1.695 0.001 . 2 . . . . 13 R HG3 . 16551 1 77 . 1 1 13 13 ARG HH11 H 1 7.173 0.012 . 2 . . . . 13 R HH11 . 16551 1 78 . 1 1 14 14 LYS H H 1 8.219 0.185 . 1 . . . . 14 K H . 16551 1 79 . 1 1 14 14 LYS HA H 1 4.150 0.120 . 1 . . . . 14 K HA . 16551 1 80 . 1 1 14 14 LYS HB2 H 1 1.783 0.006 . 2 . . . . 14 K HB2 . 16551 1 81 . 1 1 14 14 LYS HB3 H 1 1.700 0.000 . 2 . . . . 14 K HB3 . 16551 1 82 . 1 1 14 14 LYS HD2 H 1 1.618 0.000 . 2 . . . . 14 K HD2 . 16551 1 83 . 1 1 14 14 LYS HD3 H 1 1.569 0.002 . 2 . . . . 14 K HD3 . 16551 1 84 . 1 1 14 14 LYS HE2 H 1 3.037 0.101 . 2 . . . . 14 K HE2 . 16551 1 85 . 1 1 14 14 LYS HG2 H 1 1.434 0.000 . 2 . . . . 14 K HG2 . 16551 1 86 . 1 1 14 14 LYS HG3 H 1 1.426 0.001 . 2 . . . . 14 K HG3 . 16551 1 87 . 1 1 15 15 LYS H H 1 8.254 0.011 . 1 . . . . 15 K H . 16551 1 88 . 1 1 15 15 LYS HA H 1 4.070 0.036 . 1 . . . . 15 K HA . 16551 1 89 . 1 1 15 15 LYS HB2 H 1 2.027 0.009 . 2 . . . . 15 K HB2 . 16551 1 90 . 1 1 15 15 LYS HB3 H 1 1.889 0.000 . 2 . . . . 15 K HB3 . 16551 1 91 . 1 1 15 15 LYS HD2 H 1 1.719 0.015 . 2 . . . . 15 K HD2 . 16551 1 92 . 1 1 15 15 LYS HD3 H 1 1.585 0.011 . 2 . . . . 15 K HD3 . 16551 1 93 . 1 1 15 15 LYS HE2 H 1 3.188 0.000 . 2 . . . . 15 K HE2 . 16551 1 94 . 1 1 15 15 LYS HE3 H 1 2.960 0.003 . 2 . . . . 15 K HE3 . 16551 1 95 . 1 1 15 15 LYS HG2 H 1 1.488 0.000 . 2 . . . . 15 K HG2 . 16551 1 96 . 1 1 15 15 LYS HG3 H 1 1.432 0.000 . 2 . . . . 15 K HG3 . 16551 1 97 . 1 1 16 16 ARG H H 1 8.054 0.061 . 1 . . . . 16 R H . 16551 1 98 . 1 1 16 16 ARG HA H 1 4.087 0.033 . 1 . . . . 16 R HA . 16551 1 99 . 1 1 16 16 ARG HB2 H 1 2.024 0.010 . 2 . . . . 16 R HB2 . 16551 1 100 . 1 1 16 16 ARG HB3 H 1 1.879 0.011 . 2 . . . . 16 R HB3 . 16551 1 101 . 1 1 16 16 ARG HD2 H 1 3.229 0.002 . 2 . . . . 16 R HD2 . 16551 1 102 . 1 1 16 16 ARG HD3 H 1 3.222 0.006 . 2 . . . . 16 R HD3 . 16551 1 103 . 1 1 16 16 ARG HG2 H 1 1.794 0.005 . 2 . . . . 16 R HG2 . 16551 1 104 . 1 1 16 16 ARG HG3 H 1 1.716 0.000 . 2 . . . . 16 R HG3 . 16551 1 105 . 1 1 16 16 ARG HH11 H 1 7.289 0.014 . 2 . . . . 16 R HH11 . 16551 1 106 . 1 1 17 17 ILE H H 1 8.231 0.136 . 1 . . . . 17 I H . 16551 1 107 . 1 1 17 17 ILE HA H 1 4.105 0.237 . 1 . . . . 17 I HA . 16551 1 108 . 1 1 17 17 ILE HB H 1 2.003 0.011 . 2 . . . . 17 I HB . 16551 1 109 . 1 1 17 17 ILE HD11 H 1 0.880 0.024 . 1 . . . . 17 I HD1 . 16551 1 110 . 1 1 17 17 ILE HD12 H 1 0.880 0.024 . 1 . . . . 17 I HD1 . 16551 1 111 . 1 1 17 17 ILE HD13 H 1 0.880 0.024 . 1 . . . . 17 I HD1 . 16551 1 112 . 1 1 17 17 ILE HG12 H 1 1.164 0.056 . 2 . . . . 17 I HG12 . 16551 1 113 . 1 1 17 17 ILE HG13 H 1 0.984 0.004 . 2 . . . . 17 I HG13 . 16551 1 114 . 1 1 17 17 ILE HG21 H 1 1.129 0.102 . 1 . . . . 17 I HG2 . 16551 1 115 . 1 1 17 17 ILE HG22 H 1 1.129 0.102 . 1 . . . . 17 I HG2 . 16551 1 116 . 1 1 17 17 ILE HG23 H 1 1.129 0.102 . 1 . . . . 17 I HG2 . 16551 1 117 . 1 1 18 18 SEP H H 1 8.141 0.103 . 1 . . . . 18 S H . 16551 1 118 . 1 1 18 18 SEP HA H 1 4.419 0.018 . 1 . . . . 18 S HA . 16551 1 119 . 1 1 18 18 SEP HB2 H 1 3.879 0.010 . 2 . . . . 18 S HB2 . 16551 1 120 . 1 1 18 18 SEP HB3 H 1 3.858 0.002 . 2 . . . . 18 S HB3 . 16551 1 121 . 1 1 19 19 VAL H H 1 8.115 0.131 . 1 . . . . 19 V H . 16551 1 122 . 1 1 19 19 VAL HA H 1 3.841 0.020 . 1 . . . . 19 V HA . 16551 1 123 . 1 1 19 19 VAL HB H 1 2.227 0.008 . 1 . . . . 19 V HB . 16551 1 124 . 1 1 19 19 VAL HG11 H 1 1.110 0.004 . 2 . . . . 19 V HG1 . 16551 1 125 . 1 1 19 19 VAL HG12 H 1 1.110 0.004 . 2 . . . . 19 V HG1 . 16551 1 126 . 1 1 19 19 VAL HG13 H 1 1.110 0.004 . 2 . . . . 19 V HG1 . 16551 1 127 . 1 1 19 19 VAL HG21 H 1 0.992 0.003 . 2 . . . . 19 V HG2 . 16551 1 128 . 1 1 19 19 VAL HG22 H 1 0.992 0.003 . 2 . . . . 19 V HG2 . 16551 1 129 . 1 1 19 19 VAL HG23 H 1 0.992 0.003 . 2 . . . . 19 V HG2 . 16551 1 130 . 1 1 20 20 LYS H H 1 8.273 0.123 . 1 . . . . 20 K H . 16551 1 131 . 1 1 20 20 LYS HA H 1 4.196 0.018 . 1 . . . . 20 K HA . 16551 1 132 . 1 1 20 20 LYS HB2 H 1 1.880 0.095 . 2 . . . . 20 K HB2 . 16551 1 133 . 1 1 20 20 LYS HB3 H 1 1.856 0.121 . 2 . . . . 20 K HB3 . 16551 1 134 . 1 1 20 20 LYS HD2 H 1 1.621 0.000 . 2 . . . . 20 K HD2 . 16551 1 135 . 1 1 20 20 LYS HE2 H 1 3.011 0.004 . 2 . . . . 20 K HE2 . 16551 1 136 . 1 1 20 20 LYS HG2 H 1 1.547 0.000 . 2 . . . . 20 K HG2 . 16551 1 137 . 1 1 20 20 LYS HG3 H 1 1.537 0.003 . 2 . . . . 20 K HG3 . 16551 1 138 . 1 1 21 21 LYS H H 1 8.225 0.156 . 1 . . . . 21 K H . 16551 1 139 . 1 1 21 21 LYS HA H 1 4.225 0.037 . 1 . . . . 21 K HA . 16551 1 140 . 1 1 21 21 LYS HB2 H 1 1.928 0.128 . 2 . . . . 21 K HB2 . 16551 1 141 . 1 1 21 21 LYS HB3 H 1 1.962 0.005 . 2 . . . . 21 K HB3 . 16551 1 142 . 1 1 21 21 LYS HD2 H 1 1.785 0.002 . 2 . . . . 21 K HD2 . 16551 1 143 . 1 1 21 21 LYS HD3 H 1 1.652 0.000 . 2 . . . . 21 K HD3 . 16551 1 144 . 1 1 21 21 LYS HE2 H 1 3.030 0.000 . 2 . . . . 21 K HE2 . 16551 1 145 . 1 1 21 21 LYS HG2 H 1 1.559 0.000 . 2 . . . . 21 K HG2 . 16551 1 146 . 1 1 21 21 LYS HG3 H 1 1.519 0.000 . 2 . . . . 21 K HG3 . 16551 1 147 . 1 1 22 22 LYS H H 1 7.943 0.039 . 1 . . . . 22 K H . 16551 1 148 . 1 1 22 22 LYS HA H 1 4.277 0.013 . 1 . . . . 22 K HA . 16551 1 149 . 1 1 22 22 LYS HB2 H 1 1.756 0.004 . 2 . . . . 22 K HB2 . 16551 1 150 . 1 1 22 22 LYS HB3 H 1 1.982 0.000 . 2 . . . . 22 K HB3 . 16551 1 151 . 1 1 22 22 LYS HD2 H 1 1.668 0.054 . 2 . . . . 22 K HD2 . 16551 1 152 . 1 1 22 22 LYS HE2 H 1 3.100 0.047 . 2 . . . . 22 K HE2 . 16551 1 153 . 1 1 22 22 LYS HG2 H 1 1.558 0.024 . 2 . . . . 22 K HG2 . 16551 1 154 . 1 1 23 23 GLN H H 1 8.163 0.048 . 1 . . . . 23 Q H . 16551 1 155 . 1 1 23 23 GLN HA H 1 4.295 0.013 . 1 . . . . 23 Q HA . 16551 1 156 . 1 1 23 23 GLN HB2 H 1 2.221 0.006 . 2 . . . . 23 Q HB2 . 16551 1 157 . 1 1 23 23 GLN HE21 H 1 7.343 0.007 . 2 . . . . 23 Q HE21 . 16551 1 158 . 1 1 23 23 GLN HE22 H 1 6.668 0.001 . 2 . . . . 23 Q HE22 . 16551 1 159 . 1 1 23 23 GLN HG2 H 1 2.537 0.076 . 2 . . . . 23 Q HG2 . 16551 1 160 . 1 1 23 23 GLN HG3 H 1 2.508 0.067 . 2 . . . . 23 Q HG3 . 16551 1 161 . 1 1 24 24 GLU H H 1 8.012 0.005 . 1 . . . . 24 E H . 16551 1 162 . 1 1 24 24 GLU HA H 1 4.592 0.155 . 1 . . . . 24 E HA . 16551 1 163 . 1 1 24 24 GLU HB2 H 1 2.219 0.017 . 2 . . . . 24 E HB2 . 16551 1 164 . 1 1 24 24 GLU HB3 H 1 2.102 0.024 . 2 . . . . 24 E HB3 . 16551 1 165 . 1 1 24 24 GLU HG2 H 1 2.485 0.002 . 2 . . . . 24 E HG2 . 16551 1 166 . 1 1 24 24 GLU HG3 H 1 2.563 0.000 . 2 . . . . 24 E HG3 . 16551 1 167 . 1 1 25 25 GLN H H 1 7.988 0.014 . 1 . . . . 25 Q H . 16551 1 168 . 1 1 25 25 GLN HA H 1 4.478 0.124 . 1 . . . . 25 Q HA . 16551 1 169 . 1 1 25 25 GLN HB2 H 1 2.212 0.009 . 2 . . . . 25 Q HB2 . 16551 1 170 . 1 1 25 25 GLN HB3 H 1 2.097 0.012 . 2 . . . . 25 Q HB3 . 16551 1 171 . 1 1 25 25 GLN HG2 H 1 2.497 0.000 . 2 . . . . 25 Q HG2 . 16551 1 172 . 1 1 25 25 GLN HG3 H 1 2.564 0.000 . 2 . . . . 25 Q HG3 . 16551 1 stop_ save_