data_7306 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7306 _Entry.Title ; R21A Spc-SH3 bound ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-09-28 _Entry.Accession_date 2006-09-28 _Entry.Last_release_date 2007-05-04 _Entry.Original_release_date 2007-05-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'The R21A mutant of the alpha-spectrin SH3 domain (R21A Spc-SH3) in its P41-bound form' _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 Nico 'van Nuland' . A.J. . 7306 2 Salvador Casares . . . 7306 3 Eiso AB . . . 7306 4 Henk Eshuis . . . 7306 5 Obdulio Lopez-Mayorga . . . 7306 6 Francisco Conejero-Lara . . . 7306 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . UGR . 7306 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7306 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 471 7306 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 . . 2007-05-04 2006-09-28 original author . 7306 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JM9 'BMRB Entry Tracking System' 7306 PDB 2JMA 'BMRB Entry Tracking System' 7306 BMRB 7305 'R21A Spc-SH3 free' 7306 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7306 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17407569 _Citation.Full_citation . _Citation.Title 'The high-resolution NMR structure of the R21A Spc-SH3:P41 complex: Understanding the determinants of binding affinity by comparison with Abl-SH3' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue 22 _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 2007 _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 Salvador Casares . . . 7306 1 2 Eiso AB . . . 7306 1 3 Henk Eshuis . . . 7306 1 4 Obdulio Lopez-Mayorga . . . 7306 1 5 Nico 'van Nuland' . A.J. . 7306 1 6 Francisco Conejero-Lara . . . 7306 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 7306 1 'protein structure' 7306 1 SH3 7306 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7306 _Assembly.ID 1 _Assembly.Name 'R21A Spc-SH3 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 7306 1 stop_ 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 'R21A Spc-SH3 monomer' 1 $bound_R21A_Spc-SH3_domain . . no native no no . . . 7306 1 2 polyproline_ligand 2 $polyproline_ligand . . no native no no . . . 7306 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signalling protein' 7306 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bound_R21A_Spc-SH3_domain _Entity.Sf_category entity _Entity.Sf_framecode bound_R21A_Spc-SH3_domain _Entity.Entry_ID 7306 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'R21A Spc-SH3 bound' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details protein _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDETGKELVLALYDYQEKSP AEVTMKKGDILTLLNSTNKD WWKVEVNDRQGFVPAAYVKK LD ; _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 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'signalling protein' 7306 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'alpha spectrin' . 7306 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'SRC-HOMOLOGY 3 DOMAIN' 7306 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 . MET . 7306 1 2 . ASP . 7306 1 3 . GLU . 7306 1 4 . THR . 7306 1 5 . GLY . 7306 1 6 . LYS . 7306 1 7 . GLU . 7306 1 8 . LEU . 7306 1 9 . VAL . 7306 1 10 . LEU . 7306 1 11 . ALA . 7306 1 12 . LEU . 7306 1 13 . TYR . 7306 1 14 . ASP . 7306 1 15 . TYR . 7306 1 16 . GLN . 7306 1 17 . GLU . 7306 1 18 . LYS . 7306 1 19 . SER . 7306 1 20 . PRO . 7306 1 21 . ALA . 7306 1 22 . GLU . 7306 1 23 . VAL . 7306 1 24 . THR . 7306 1 25 . MET . 7306 1 26 . LYS . 7306 1 27 . LYS . 7306 1 28 . GLY . 7306 1 29 . ASP . 7306 1 30 . ILE . 7306 1 31 . LEU . 7306 1 32 . THR . 7306 1 33 . LEU . 7306 1 34 . LEU . 7306 1 35 . ASN . 7306 1 36 . SER . 7306 1 37 . THR . 7306 1 38 . ASN . 7306 1 39 . LYS . 7306 1 40 . ASP . 7306 1 41 . TRP . 7306 1 42 . TRP . 7306 1 43 . LYS . 7306 1 44 . VAL . 7306 1 45 . GLU . 7306 1 46 . VAL . 7306 1 47 . ASN . 7306 1 48 . ASP . 7306 1 49 . ARG . 7306 1 50 . GLN . 7306 1 51 . GLY . 7306 1 52 . PHE . 7306 1 53 . VAL . 7306 1 54 . PRO . 7306 1 55 . ALA . 7306 1 56 . ALA . 7306 1 57 . TYR . 7306 1 58 . VAL . 7306 1 59 . LYS . 7306 1 60 . LYS . 7306 1 61 . LEU . 7306 1 62 . ASP . 7306 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 . MET 1 1 7306 1 . ASP 2 2 7306 1 . GLU 3 3 7306 1 . THR 4 4 7306 1 . GLY 5 5 7306 1 . LYS 6 6 7306 1 . GLU 7 7 7306 1 . LEU 8 8 7306 1 . VAL 9 9 7306 1 . LEU 10 10 7306 1 . ALA 11 11 7306 1 . LEU 12 12 7306 1 . TYR 13 13 7306 1 . ASP 14 14 7306 1 . TYR 15 15 7306 1 . GLN 16 16 7306 1 . GLU 17 17 7306 1 . LYS 18 18 7306 1 . SER 19 19 7306 1 . PRO 20 20 7306 1 . ALA 21 21 7306 1 . GLU 22 22 7306 1 . VAL 23 23 7306 1 . THR 24 24 7306 1 . MET 25 25 7306 1 . LYS 26 26 7306 1 . LYS 27 27 7306 1 . GLY 28 28 7306 1 . ASP 29 29 7306 1 . ILE 30 30 7306 1 . LEU 31 31 7306 1 . THR 32 32 7306 1 . LEU 33 33 7306 1 . LEU 34 34 7306 1 . ASN 35 35 7306 1 . SER 36 36 7306 1 . THR 37 37 7306 1 . ASN 38 38 7306 1 . LYS 39 39 7306 1 . ASP 40 40 7306 1 . TRP 41 41 7306 1 . TRP 42 42 7306 1 . LYS 43 43 7306 1 . VAL 44 44 7306 1 . GLU 45 45 7306 1 . VAL 46 46 7306 1 . ASN 47 47 7306 1 . ASP 48 48 7306 1 . ARG 49 49 7306 1 . GLN 50 50 7306 1 . GLY 51 51 7306 1 . PHE 52 52 7306 1 . VAL 53 53 7306 1 . PRO 54 54 7306 1 . ALA 55 55 7306 1 . ALA 56 56 7306 1 . TYR 57 57 7306 1 . VAL 58 58 7306 1 . LYS 59 59 7306 1 . LYS 60 60 7306 1 . LEU 61 61 7306 1 . ASP 62 62 7306 1 stop_ save_ save_polyproline_ligand _Entity.Sf_category entity _Entity.Sf_framecode polyproline_ligand _Entity.Entry_ID 7306 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name p41-SH3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details protein _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XAPSYSPPPPP _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'alpha spectrin' . 7306 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 7306 2 2 . ALA . 7306 2 3 . PRO . 7306 2 4 . SER . 7306 2 5 . TYR . 7306 2 6 . SER . 7306 2 7 . PRO . 7306 2 8 . PRO . 7306 2 9 . PRO . 7306 2 10 . PRO . 7306 2 11 . PRO . 7306 2 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 7306 2 . ALA 2 2 7306 2 . PRO 3 3 7306 2 . SER 4 4 7306 2 . TYR 5 5 7306 2 . SER 6 6 7306 2 . PRO 7 7 7306 2 . PRO 8 8 7306 2 . PRO 9 9 7306 2 . PRO 10 10 7306 2 . PRO 11 11 7306 2 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 7306 _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 $bound_R21A_Spc-SH3_domain . 9031 organism no . Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 7306 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 7306 _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 $bound_R21A_Spc-SH3_domain . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7306 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 7306 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula '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 PDBE _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 Sep 30 14:40:27 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 CC=O SMILES CACTVS 3.341 7306 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 7306 ACE CC=O SMILES_CANONICAL CACTVS 3.341 7306 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7306 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 7306 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 7306 ACE O=CC SMILES ACDLabs 10.04 7306 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 7306 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7306 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 . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 7306 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 7306 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 7306 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 7306 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 7306 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 7306 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 7306 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 . 7306 ACE 2 . SING C CH3 no N 2 . 7306 ACE 3 . SING C H no N 3 . 7306 ACE 4 . SING CH3 H1 no N 4 . 7306 ACE 5 . SING CH3 H2 no N 5 . 7306 ACE 6 . SING CH3 H3 no N 6 . 7306 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7306 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'R21A Spc-SH3 bound' . . . 1 $bound_R21A_Spc-SH3_domain . . 2 . . mM . . . . 7306 1 2 P41 . . . 2 $polyproline_ligand . . 5.2 . . . . . . . 7306 1 3 H2O . . . . . . . 90 . . % . . . . 7306 1 4 D2O . . . . . . . 10 . . % . . . . 7306 1 5 d5-glycine . . . . . . . 20 . . mM . . . . 7306 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7306 _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 3.5 0.05 pH 7306 1 temperature 300 0.1 K 7306 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 7306 _Software.ID 1 _Software.Name NMRView _Software.Version 5 _Software.Details 'Processing using NMRPIPE, analysis using NMRVIEW' 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 7306 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Bruker DRX 750 MHz spectrometer, TXI-XYZ probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750MHz save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7306 _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 TOCSY' no 1 $2D_TOCSY . . . . . . . . 1 $sample_2 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7306 1 2 '2D NOESY' no 1 $2D_TOCSY . . . . . . . . 1 $sample_2 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7306 1 stop_ save_ save_2D_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_TOCSY _NMR_spec_expt.Entry_ID 7306 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '2 mM R21A SH3-SH3 sample in 0.500 ml 90% H2O/10% D2O, 20 mM d5-glycine at pH 3.5, 300 K' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7306 _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 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7306 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7306 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 TOCSY' 1 $sample_2 isotropic 7306 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 7306 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 MET HA H 1 4.132 0.005 . 1 . . . . 1 MET HA . 7306 1 2 . 1 1 1 1 MET HB2 H 1 2.169 0.005 . 1 . . . . 1 MET HB1 . 7306 1 3 . 1 1 1 1 MET HB3 H 1 2.169 0.005 . 1 . . . . 1 MET HB2 . 7306 1 4 . 1 1 1 1 MET HG2 H 1 2.57 0.005 . 2 . . . . 1 MET HG1 . 7306 1 5 . 1 1 1 1 MET HG3 H 1 2.619 0.005 . 2 . . . . 1 MET HG2 . 7306 1 6 . 1 1 2 2 ASP H H 1 8.89 0.005 . 1 . . . . 2 ASP HN . 7306 1 7 . 1 1 2 2 ASP HA H 1 4.742 0.005 . 1 . . . . 2 ASP HA . 7306 1 8 . 1 1 2 2 ASP HB2 H 1 2.88 0.005 . 2 . . . . 2 ASP HB1 . 7306 1 9 . 1 1 2 2 ASP HB3 H 1 2.786 0.005 . 2 . . . . 2 ASP HB2 . 7306 1 10 . 1 1 3 3 GLU H H 1 8.625 0.005 . 1 . . . . 3 GLU HN . 7306 1 11 . 1 1 3 3 GLU HA H 1 4.458 0.005 . 1 . . . . 3 GLU HA . 7306 1 12 . 1 1 3 3 GLU HB2 H 1 2.178 0.005 . 2 . . . . 3 GLU HB1 . 7306 1 13 . 1 1 3 3 GLU HB3 H 1 1.963 0.005 . 2 . . . . 3 GLU HB2 . 7306 1 14 . 1 1 3 3 GLU HG2 H 1 2.458 0.005 . 2 . . . . 3 GLU HG1 . 7306 1 15 . 1 1 3 3 GLU HG3 H 1 2.459 0.005 . 2 . . . . 3 GLU HG2 . 7306 1 16 . 1 1 4 4 THR H H 1 8.226 0.005 . 1 . . . . 4 THR HN . 7306 1 17 . 1 1 4 4 THR HA H 1 4.289 0.005 . 1 . . . . 4 THR HA . 7306 1 18 . 1 1 4 4 THR HB H 1 4.224 0.005 . 1 . . . . 4 THR HB . 7306 1 19 . 1 1 4 4 THR HG21 H 1 1.209 0.005 . 1 . . . . 4 THR HG21 . 7306 1 20 . 1 1 4 4 THR HG22 H 1 1.209 0.005 . 1 . . . . 4 THR HG21 . 7306 1 21 . 1 1 4 4 THR HG23 H 1 1.209 0.005 . 1 . . . . 4 THR HG21 . 7306 1 22 . 1 1 5 5 GLY H H 1 8.432 0.005 . 1 . . . . 5 GLY HN . 7306 1 23 . 1 1 5 5 GLY HA2 H 1 3.961 0.005 . 1 . . . . 5 GLY HA1 . 7306 1 24 . 1 1 5 5 GLY HA3 H 1 3.961 0.005 . 1 . . . . 5 GLY HA2 . 7306 1 25 . 1 1 6 6 LYS H H 1 8.026 0.005 . 1 . . . . 6 LYS HN . 7306 1 26 . 1 1 6 6 LYS HA H 1 4.38 0.005 . 1 . . . . 6 LYS HA . 7306 1 27 . 1 1 6 6 LYS HB2 H 1 1.803 0.005 . 2 . . . . 6 LYS HB1 . 7306 1 28 . 1 1 6 6 LYS HB3 H 1 1.691 0.005 . 2 . . . . 6 LYS HB2 . 7306 1 29 . 1 1 6 6 LYS HG2 H 1 1.403 0.005 . 2 . . . . 6 LYS HG1 . 7306 1 30 . 1 1 6 6 LYS HG3 H 1 1.333 0.005 . 2 . . . . 6 LYS HG2 . 7306 1 31 . 1 1 6 6 LYS HD2 H 1 1.691 0.005 . 1 . . . . 6 LYS HD1 . 7306 1 32 . 1 1 6 6 LYS HD3 H 1 1.691 0.005 . 1 . . . . 6 LYS HD2 . 7306 1 33 . 1 1 6 6 LYS HE2 H 1 2.981 0.005 . 1 . . . . 6 LYS HE1 . 7306 1 34 . 1 1 6 6 LYS HE3 H 1 2.981 0.005 . 1 . . . . 6 LYS HE2 . 7306 1 35 . 1 1 7 7 GLU H H 1 8.671 0.005 . 1 . . . . 7 GLU HN . 7306 1 36 . 1 1 7 7 GLU HA H 1 4.521 0.005 . 1 . . . . 7 GLU HA . 7306 1 37 . 1 1 7 7 GLU HB2 H 1 2.057 0.005 . 2 . . . . 7 GLU HB1 . 7306 1 38 . 1 1 7 7 GLU HB3 H 1 2.017 0.005 . 2 . . . . 7 GLU HB2 . 7306 1 39 . 1 1 7 7 GLU HG2 H 1 2.375 0.005 . 2 . . . . 7 GLU HG1 . 7306 1 40 . 1 1 7 7 GLU HG3 H 1 2.488 0.005 . 2 . . . . 7 GLU HG2 . 7306 1 41 . 1 1 8 8 LEU H H 1 8.353 0.005 . 1 . . . . 8 LEU HN . 7306 1 42 . 1 1 8 8 LEU HA H 1 5.414 0.005 . 1 . . . . 8 LEU HA . 7306 1 43 . 1 1 8 8 LEU HB2 H 1 1.337 0.005 . 1 . . . . 8 LEU HB1 . 7306 1 44 . 1 1 8 8 LEU HB3 H 1 1.337 0.005 . 1 . . . . 8 LEU HB2 . 7306 1 45 . 1 1 8 8 LEU HG H 1 1.674 0.005 . 1 . . . . 8 LEU HG . 7306 1 46 . 1 1 8 8 LEU HD11 H 1 0.844 0.005 . 4 . . . . 8 LEU HD11 . 7306 1 47 . 1 1 8 8 LEU HD12 H 1 0.844 0.005 . 4 . . . . 8 LEU HD11 . 7306 1 48 . 1 1 8 8 LEU HD13 H 1 0.844 0.005 . 4 . . . . 8 LEU HD11 . 7306 1 49 . 1 1 8 8 LEU HD21 H 1 0.775 0.005 . 4 . . . . 8 LEU HD21 . 7306 1 50 . 1 1 8 8 LEU HD22 H 1 0.775 0.005 . 4 . . . . 8 LEU HD21 . 7306 1 51 . 1 1 8 8 LEU HD23 H 1 0.775 0.005 . 4 . . . . 8 LEU HD21 . 7306 1 52 . 1 1 9 9 VAL H H 1 9.175 0.005 . 1 . . . . 9 VAL HN . 7306 1 53 . 1 1 9 9 VAL HA H 1 5.22 0.005 . 1 . . . . 9 VAL HA . 7306 1 54 . 1 1 9 9 VAL HB H 1 2.021 0.005 . 1 . . . . 9 VAL HB . 7306 1 55 . 1 1 9 9 VAL HG11 H 1 1.05 0.005 . 4 . . . . 9 VAL HG11 . 7306 1 56 . 1 1 9 9 VAL HG12 H 1 1.05 0.005 . 4 . . . . 9 VAL HG11 . 7306 1 57 . 1 1 9 9 VAL HG13 H 1 1.05 0.005 . 4 . . . . 9 VAL HG11 . 7306 1 58 . 1 1 9 9 VAL HG21 H 1 0.817 0.005 . 4 . . . . 9 VAL HG21 . 7306 1 59 . 1 1 9 9 VAL HG22 H 1 0.817 0.005 . 4 . . . . 9 VAL HG21 . 7306 1 60 . 1 1 9 9 VAL HG23 H 1 0.817 0.005 . 4 . . . . 9 VAL HG21 . 7306 1 61 . 1 1 10 10 LEU H H 1 9.013 0.005 . 1 . . . . 10 LEU HN . 7306 1 62 . 1 1 10 10 LEU HA H 1 5.111 0.005 . 1 . . . . 10 LEU HA . 7306 1 63 . 1 1 10 10 LEU HB2 H 1 1.716 0.005 . 2 . . . . 10 LEU HB1 . 7306 1 64 . 1 1 10 10 LEU HB3 H 1 1.395 0.005 . 2 . . . . 10 LEU HB2 . 7306 1 65 . 1 1 10 10 LEU HG H 1 1.238 0.005 . 1 . . . . 10 LEU HG . 7306 1 66 . 1 1 10 10 LEU HD11 H 1 0.854 0.005 . 4 . . . . 10 LEU HD11 . 7306 1 67 . 1 1 10 10 LEU HD12 H 1 0.854 0.005 . 4 . . . . 10 LEU HD11 . 7306 1 68 . 1 1 10 10 LEU HD13 H 1 0.854 0.005 . 4 . . . . 10 LEU HD11 . 7306 1 69 . 1 1 10 10 LEU HD21 H 1 0.817 0.005 . 4 . . . . 10 LEU HD21 . 7306 1 70 . 1 1 10 10 LEU HD22 H 1 0.817 0.005 . 4 . . . . 10 LEU HD21 . 7306 1 71 . 1 1 10 10 LEU HD23 H 1 0.817 0.005 . 4 . . . . 10 LEU HD21 . 7306 1 72 . 1 1 11 11 ALA H H 1 9.09 0.005 . 1 . . . . 11 ALA HN . 7306 1 73 . 1 1 11 11 ALA HA H 1 4.588 0.005 . 1 . . . . 11 ALA HA . 7306 1 74 . 1 1 11 11 ALA HB1 H 1 1.673 0.005 . 1 . . . . 11 ALA HB1 . 7306 1 75 . 1 1 11 11 ALA HB2 H 1 1.673 0.005 . 1 . . . . 11 ALA HB1 . 7306 1 76 . 1 1 11 11 ALA HB3 H 1 1.673 0.005 . 1 . . . . 11 ALA HB1 . 7306 1 77 . 1 1 12 12 LEU H H 1 9.24 0.005 . 1 . . . . 12 LEU HN . 7306 1 78 . 1 1 12 12 LEU HA H 1 3.825 0.005 . 1 . . . . 12 LEU HA . 7306 1 79 . 1 1 12 12 LEU HB2 H 1 1.063 0.005 . 2 . . . . 12 LEU HB1 . 7306 1 80 . 1 1 12 12 LEU HB3 H 1 0.45 0.005 . 2 . . . . 12 LEU HB2 . 7306 1 81 . 1 1 12 12 LEU HG H 1 1.324 0.005 . 1 . . . . 12 LEU HG . 7306 1 82 . 1 1 12 12 LEU HD11 H 1 0.609 0.005 . 4 . . . . 12 LEU HD11 . 7306 1 83 . 1 1 12 12 LEU HD12 H 1 0.609 0.005 . 4 . . . . 12 LEU HD11 . 7306 1 84 . 1 1 12 12 LEU HD13 H 1 0.609 0.005 . 4 . . . . 12 LEU HD11 . 7306 1 85 . 1 1 12 12 LEU HD21 H 1 0.45 0.005 . 2 . . . . 12 LEU HD21 . 7306 1 86 . 1 1 12 12 LEU HD22 H 1 0.45 0.005 . 2 . . . . 12 LEU HD21 . 7306 1 87 . 1 1 12 12 LEU HD23 H 1 0.45 0.005 . 2 . . . . 12 LEU HD21 . 7306 1 88 . 1 1 13 13 TYR H H 1 7.097 0.005 . 1 . . . . 13 TYR HN . 7306 1 89 . 1 1 13 13 TYR HA H 1 4.745 0.005 . 1 . . . . 13 TYR HA . 7306 1 90 . 1 1 13 13 TYR HB2 H 1 3.191 0.005 . 2 . . . . 13 TYR HB1 . 7306 1 91 . 1 1 13 13 TYR HB3 H 1 2.326 0.005 . 2 . . . . 13 TYR HB2 . 7306 1 92 . 1 1 13 13 TYR HD1 H 1 6.677 0.005 . 1 . . . . 13 TYR HD1 . 7306 1 93 . 1 1 13 13 TYR HD2 H 1 6.677 0.005 . 1 . . . . 13 TYR HD2 . 7306 1 94 . 1 1 13 13 TYR HE1 H 1 6.599 0.005 . 1 . . . . 13 TYR HE1 . 7306 1 95 . 1 1 13 13 TYR HE2 H 1 6.599 0.005 . 1 . . . . 13 TYR HE2 . 7306 1 96 . 1 1 14 14 ASP H H 1 8.502 0.005 . 1 . . . . 14 ASP HN . 7306 1 97 . 1 1 14 14 ASP HA H 1 4.653 0.005 . 1 . . . . 14 ASP HA . 7306 1 98 . 1 1 14 14 ASP HB2 H 1 2.977 0.005 . 2 . . . . 14 ASP HB1 . 7306 1 99 . 1 1 14 14 ASP HB3 H 1 2.739 0.005 . 2 . . . . 14 ASP HB2 . 7306 1 100 . 1 1 15 15 TYR H H 1 8.621 0.005 . 1 . . . . 15 TYR HN . 7306 1 101 . 1 1 15 15 TYR HA H 1 4.722 0.005 . 1 . . . . 15 TYR HA . 7306 1 102 . 1 1 15 15 TYR HB2 H 1 3.104 0.005 . 2 . . . . 15 TYR HB1 . 7306 1 103 . 1 1 15 15 TYR HB3 H 1 2.834 0.005 . 2 . . . . 15 TYR HB2 . 7306 1 104 . 1 1 15 15 TYR HD1 H 1 7.235 0.005 . 1 . . . . 15 TYR HD1 . 7306 1 105 . 1 1 15 15 TYR HD2 H 1 7.235 0.005 . 1 . . . . 15 TYR HD2 . 7306 1 106 . 1 1 15 15 TYR HE1 H 1 6.895 0.005 . 1 . . . . 15 TYR HE1 . 7306 1 107 . 1 1 15 15 TYR HE2 H 1 6.895 0.005 . 1 . . . . 15 TYR HE2 . 7306 1 108 . 1 1 16 16 GLN H H 1 7.539 0.005 . 1 . . . . 16 GLN HN . 7306 1 109 . 1 1 16 16 GLN HA H 1 4.574 0.005 . 1 . . . . 16 GLN HA . 7306 1 110 . 1 1 16 16 GLN HB2 H 1 1.757 0.005 . 2 . . . . 16 GLN HB1 . 7306 1 111 . 1 1 16 16 GLN HB3 H 1 1.809 0.005 . 2 . . . . 16 GLN HB2 . 7306 1 112 . 1 1 16 16 GLN HG2 H 1 2.292 0.005 . 2 . . . . 16 GLN HG1 . 7306 1 113 . 1 1 16 16 GLN HG3 H 1 2.237 0.005 . 2 . . . . 16 GLN HG2 . 7306 1 114 . 1 1 16 16 GLN HE21 H 1 7.513 0.005 . 2 . . . . 16 GLN HE21 . 7306 1 115 . 1 1 16 16 GLN HE22 H 1 6.842 0.005 . 2 . . . . 16 GLN HE22 . 7306 1 116 . 1 1 17 17 GLU H H 1 8.087 0.005 . 1 . . . . 17 GLU HN . 7306 1 117 . 1 1 17 17 GLU HA H 1 4.158 0.005 . 1 . . . . 17 GLU HA . 7306 1 118 . 1 1 17 17 GLU HB2 H 1 2.249 0.005 . 2 . . . . 17 GLU HB1 . 7306 1 119 . 1 1 17 17 GLU HB3 H 1 1.792 0.005 . 2 . . . . 17 GLU HB2 . 7306 1 120 . 1 1 17 17 GLU HG2 H 1 2.357 0.005 . 1 . . . . 17 GLU HG1 . 7306 1 121 . 1 1 17 17 GLU HG3 H 1 2.357 0.005 . 1 . . . . 17 GLU HG2 . 7306 1 122 . 1 1 18 18 LYS H H 1 8.61 0.005 . 1 . . . . 18 LYS HN . 7306 1 123 . 1 1 18 18 LYS HA H 1 4.434 0.005 . 1 . . . . 18 LYS HA . 7306 1 124 . 1 1 18 18 LYS HB2 H 1 2.049 0.005 . 1 . . . . 18 LYS HB1 . 7306 1 125 . 1 1 18 18 LYS HB3 H 1 2.049 0.005 . 1 . . . . 18 LYS HB2 . 7306 1 126 . 1 1 18 18 LYS HG2 H 1 1.629 0.005 . 2 . . . . 18 LYS HG1 . 7306 1 127 . 1 1 18 18 LYS HG3 H 1 1.504 0.005 . 2 . . . . 18 LYS HG2 . 7306 1 128 . 1 1 18 18 LYS HD2 H 1 1.689 0.005 . 1 . . . . 18 LYS HD1 . 7306 1 129 . 1 1 18 18 LYS HD3 H 1 1.689 0.005 . 1 . . . . 18 LYS HD2 . 7306 1 130 . 1 1 18 18 LYS HE2 H 1 3.001 0.005 . 2 . . . . 18 LYS HE1 . 7306 1 131 . 1 1 18 18 LYS HE3 H 1 3.012 0.005 . 2 . . . . 18 LYS HE2 . 7306 1 132 . 1 1 19 19 SER H H 1 7.765 0.005 . 1 . . . . 19 SER HN . 7306 1 133 . 1 1 19 19 SER HA H 1 4.895 0.005 . 1 . . . . 19 SER HA . 7306 1 134 . 1 1 19 19 SER HB2 H 1 4.194 0.005 . 2 . . . . 19 SER HB1 . 7306 1 135 . 1 1 19 19 SER HB3 H 1 3.897 0.005 . 2 . . . . 19 SER HB2 . 7306 1 136 . 1 1 20 20 PRO HA H 1 4.532 0.005 . 1 . . . . 20 PRO HA . 7306 1 137 . 1 1 20 20 PRO HB2 H 1 1.998 0.005 . 2 . . . . 20 PRO HB1 . 7306 1 138 . 1 1 20 20 PRO HB3 H 1 2.478 0.005 . 2 . . . . 20 PRO HB2 . 7306 1 139 . 1 1 20 20 PRO HG2 H 1 2.12 0.005 . 2 . . . . 20 PRO HG1 . 7306 1 140 . 1 1 20 20 PRO HG3 H 1 2.477 0.005 . 2 . . . . 20 PRO HG2 . 7306 1 141 . 1 1 20 20 PRO HD2 H 1 3.906 0.005 . 2 . . . . 20 PRO HD1 . 7306 1 142 . 1 1 20 20 PRO HD3 H 1 3.799 0.005 . 2 . . . . 20 PRO HD2 . 7306 1 143 . 1 1 21 21 ALA H H 1 7.573 0.005 . 1 . . . . 21 ALA HN . 7306 1 144 . 1 1 21 21 ALA HA H 1 4.544 0.005 . 1 . . . . 21 ALA HA . 7306 1 145 . 1 1 21 21 ALA HB1 H 1 1.407 0.005 . 1 . . . . 21 ALA HB1 . 7306 1 146 . 1 1 21 21 ALA HB2 H 1 1.407 0.005 . 1 . . . . 21 ALA HB1 . 7306 1 147 . 1 1 21 21 ALA HB3 H 1 1.407 0.005 . 1 . . . . 21 ALA HB1 . 7306 1 148 . 1 1 22 22 GLU H H 1 7.892 0.005 . 1 . . . . 22 GLU HN . 7306 1 149 . 1 1 22 22 GLU HA H 1 5.478 0.005 . 1 . . . . 22 GLU HA . 7306 1 150 . 1 1 22 22 GLU HB2 H 1 2.283 0.005 . 2 . . . . 22 GLU HB1 . 7306 1 151 . 1 1 22 22 GLU HB3 H 1 2.281 0.005 . 2 . . . . 22 GLU HB2 . 7306 1 152 . 1 1 22 22 GLU HG2 H 1 2.749 0.005 . 2 . . . . 22 GLU HG1 . 7306 1 153 . 1 1 22 22 GLU HG3 H 1 2.352 0.005 . 2 . . . . 22 GLU HG2 . 7306 1 154 . 1 1 23 23 VAL H H 1 7.478 0.005 . 1 . . . . 23 VAL HN . 7306 1 155 . 1 1 23 23 VAL HA H 1 4.581 0.005 . 1 . . . . 23 VAL HA . 7306 1 156 . 1 1 23 23 VAL HB H 1 1.741 0.005 . 1 . . . . 23 VAL HB . 7306 1 157 . 1 1 23 23 VAL HG11 H 1 0.694 0.005 . 4 . . . . 23 VAL HG11 . 7306 1 158 . 1 1 23 23 VAL HG12 H 1 0.694 0.005 . 4 . . . . 23 VAL HG11 . 7306 1 159 . 1 1 23 23 VAL HG13 H 1 0.694 0.005 . 4 . . . . 23 VAL HG11 . 7306 1 160 . 1 1 23 23 VAL HG21 H 1 0.606 0.005 . 4 . . . . 23 VAL HG21 . 7306 1 161 . 1 1 23 23 VAL HG22 H 1 0.606 0.005 . 4 . . . . 23 VAL HG21 . 7306 1 162 . 1 1 23 23 VAL HG23 H 1 0.606 0.005 . 4 . . . . 23 VAL HG21 . 7306 1 163 . 1 1 24 24 THR H H 1 7.574 0.005 . 1 . . . . 24 THR HN . 7306 1 164 . 1 1 24 24 THR HA H 1 5.036 0.005 . 1 . . . . 24 THR HA . 7306 1 165 . 1 1 24 24 THR HB H 1 4.001 0.005 . 1 . . . . 24 THR HB . 7306 1 166 . 1 1 24 24 THR HG21 H 1 1.35 0.005 . 1 . . . . 24 THR HG21 . 7306 1 167 . 1 1 24 24 THR HG22 H 1 1.35 0.005 . 1 . . . . 24 THR HG21 . 7306 1 168 . 1 1 24 24 THR HG23 H 1 1.35 0.005 . 1 . . . . 24 THR HG21 . 7306 1 169 . 1 1 25 25 MET H H 1 9.543 0.005 . 1 . . . . 25 MET HN . 7306 1 170 . 1 1 25 25 MET HA H 1 4.902 0.005 . 1 . . . . 25 MET HA . 7306 1 171 . 1 1 25 25 MET HB2 H 1 2.149 0.005 . 2 . . . . 25 MET HB1 . 7306 1 172 . 1 1 25 25 MET HB3 H 1 1.925 0.005 . 2 . . . . 25 MET HB2 . 7306 1 173 . 1 1 25 25 MET HG2 H 1 2.758 0.005 . 2 . . . . 25 MET HG1 . 7306 1 174 . 1 1 25 25 MET HG3 H 1 2.566 0.005 . 2 . . . . 25 MET HG2 . 7306 1 175 . 1 1 25 25 MET HE1 H 1 2.16 0.005 . 1 . . . . 25 MET HE1 . 7306 1 176 . 1 1 25 25 MET HE2 H 1 2.16 0.005 . 1 . . . . 25 MET HE1 . 7306 1 177 . 1 1 25 25 MET HE3 H 1 2.16 0.005 . 1 . . . . 25 MET HE1 . 7306 1 178 . 1 1 26 26 LYS H H 1 8.243 0.005 . 1 . . . . 26 LYS HN . 7306 1 179 . 1 1 26 26 LYS HA H 1 4.913 0.005 . 1 . . . . 26 LYS HA . 7306 1 180 . 1 1 26 26 LYS HB2 H 1 1.745 0.005 . 1 . . . . 26 LYS HB1 . 7306 1 181 . 1 1 26 26 LYS HB3 H 1 1.745 0.005 . 1 . . . . 26 LYS HB2 . 7306 1 182 . 1 1 26 26 LYS HG2 H 1 1.443 0.005 . 1 . . . . 26 LYS HG1 . 7306 1 183 . 1 1 26 26 LYS HG3 H 1 1.443 0.005 . 1 . . . . 26 LYS HG2 . 7306 1 184 . 1 1 26 26 LYS HD2 H 1 1.662 0.005 . 1 . . . . 26 LYS HD1 . 7306 1 185 . 1 1 26 26 LYS HD3 H 1 1.662 0.005 . 1 . . . . 26 LYS HD2 . 7306 1 186 . 1 1 27 27 LYS H H 1 8.87 0.005 . 1 . . . . 27 LYS HN . 7306 1 187 . 1 1 27 27 LYS HA H 1 3.309 0.005 . 1 . . . . 27 LYS HA . 7306 1 188 . 1 1 27 27 LYS HB2 H 1 1.542 0.005 . 1 . . . . 27 LYS HB1 . 7306 1 189 . 1 1 27 27 LYS HB3 H 1 1.542 0.005 . 1 . . . . 27 LYS HB2 . 7306 1 190 . 1 1 27 27 LYS HG2 H 1 1.137 0.005 . 1 . . . . 27 LYS HG1 . 7306 1 191 . 1 1 27 27 LYS HG3 H 1 1.137 0.005 . 1 . . . . 27 LYS HG2 . 7306 1 192 . 1 1 27 27 LYS HD2 H 1 1.628 0.005 . 1 . . . . 27 LYS HD1 . 7306 1 193 . 1 1 27 27 LYS HD3 H 1 1.628 0.005 . 1 . . . . 27 LYS HD2 . 7306 1 194 . 1 1 27 27 LYS HE2 H 1 2.972 0.005 . 2 . . . . 27 LYS HE1 . 7306 1 195 . 1 1 27 27 LYS HE3 H 1 2.973 0.005 . 2 . . . . 27 LYS HE2 . 7306 1 196 . 1 1 27 27 LYS HZ1 H 1 7.478 0.005 . 1 . . . . 27 LYS HZ1 . 7306 1 197 . 1 1 27 27 LYS HZ2 H 1 7.478 0.005 . 1 . . . . 27 LYS HZ1 . 7306 1 198 . 1 1 27 27 LYS HZ3 H 1 7.478 0.005 . 1 . . . . 27 LYS HZ1 . 7306 1 199 . 1 1 28 28 GLY H H 1 8.895 0.005 . 1 . . . . 28 GLY HN . 7306 1 200 . 1 1 28 28 GLY HA2 H 1 4.476 0.005 . 2 . . . . 28 GLY HA1 . 7306 1 201 . 1 1 28 28 GLY HA3 H 1 3.531 0.005 . 2 . . . . 28 GLY HA2 . 7306 1 202 . 1 1 29 29 ASP H H 1 8.429 0.005 . 1 . . . . 29 ASP HN . 7306 1 203 . 1 1 29 29 ASP HA H 1 4.575 0.005 . 1 . . . . 29 ASP HA . 7306 1 204 . 1 1 29 29 ASP HB2 H 1 2.898 0.005 . 2 . . . . 29 ASP HB1 . 7306 1 205 . 1 1 29 29 ASP HB3 H 1 2.629 0.005 . 2 . . . . 29 ASP HB2 . 7306 1 206 . 1 1 30 30 ILE H H 1 8.217 0.005 . 1 . . . . 30 ILE HN . 7306 1 207 . 1 1 30 30 ILE HA H 1 4.982 0.005 . 1 . . . . 30 ILE HA . 7306 1 208 . 1 1 30 30 ILE HB H 1 1.808 0.005 . 1 . . . . 30 ILE HB . 7306 1 209 . 1 1 30 30 ILE HG12 H 1 1.139 0.005 . 1 . . . . 30 ILE HG11 . 7306 1 210 . 1 1 30 30 ILE HG13 H 1 1.139 0.005 . 9 . . . . 30 ILE HG12 . 7306 1 211 . 1 1 30 30 ILE HG21 H 1 0.9 0.005 . 4 . . . . 30 ILE HG21 . 7306 1 212 . 1 1 30 30 ILE HG22 H 1 0.9 0.005 . 4 . . . . 30 ILE HG21 . 7306 1 213 . 1 1 30 30 ILE HG23 H 1 0.9 0.005 . 4 . . . . 30 ILE HG21 . 7306 1 214 . 1 1 30 30 ILE HD11 H 1 0.898 0.005 . 1 . . . . 30 ILE HD11 . 7306 1 215 . 1 1 30 30 ILE HD12 H 1 0.898 0.005 . 1 . . . . 30 ILE HD11 . 7306 1 216 . 1 1 30 30 ILE HD13 H 1 0.898 0.005 . 1 . . . . 30 ILE HD11 . 7306 1 217 . 1 1 31 31 LEU H H 1 9.35 0.005 . 1 . . . . 31 LEU HN . 7306 1 218 . 1 1 31 31 LEU HA H 1 5.01 0.005 . 1 . . . . 31 LEU HA . 7306 1 219 . 1 1 31 31 LEU HB2 H 1 1.628 0.005 . 2 . . . . 31 LEU HB1 . 7306 1 220 . 1 1 31 31 LEU HB3 H 1 1.469 0.005 . 2 . . . . 31 LEU HB2 . 7306 1 221 . 1 1 31 31 LEU HG H 1 1.584 0.005 . 1 . . . . 31 LEU HG . 7306 1 222 . 1 1 31 31 LEU HD11 H 1 0.904 0.005 . 4 . . . . 31 LEU HD11 . 7306 1 223 . 1 1 31 31 LEU HD12 H 1 0.904 0.005 . 4 . . . . 31 LEU HD11 . 7306 1 224 . 1 1 31 31 LEU HD13 H 1 0.904 0.005 . 4 . . . . 31 LEU HD11 . 7306 1 225 . 1 1 31 31 LEU HD21 H 1 0.904 0.005 . 2 . . . . 31 LEU HD21 . 7306 1 226 . 1 1 31 31 LEU HD22 H 1 0.904 0.005 . 2 . . . . 31 LEU HD21 . 7306 1 227 . 1 1 31 31 LEU HD23 H 1 0.904 0.005 . 2 . . . . 31 LEU HD21 . 7306 1 228 . 1 1 32 32 THR H H 1 8.412 0.005 . 1 . . . . 32 THR HN . 7306 1 229 . 1 1 32 32 THR HA H 1 4.61 0.005 . 1 . . . . 32 THR HA . 7306 1 230 . 1 1 32 32 THR HB H 1 4.048 0.005 . 1 . . . . 32 THR HB . 7306 1 231 . 1 1 32 32 THR HG21 H 1 1.14 0.005 . 1 . . . . 32 THR HG21 . 7306 1 232 . 1 1 32 32 THR HG22 H 1 1.14 0.005 . 1 . . . . 32 THR HG21 . 7306 1 233 . 1 1 32 32 THR HG23 H 1 1.14 0.005 . 1 . . . . 32 THR HG21 . 7306 1 234 . 1 1 33 33 LEU H H 1 9.018 0.005 . 1 . . . . 33 LEU HN . 7306 1 235 . 1 1 33 33 LEU HA H 1 4.387 0.005 . 1 . . . . 33 LEU HA . 7306 1 236 . 1 1 33 33 LEU HB2 H 1 1.818 0.005 . 1 . . . . 33 LEU HB1 . 7306 1 237 . 1 1 33 33 LEU HB3 H 1 1.818 0.005 . 1 . . . . 33 LEU HB2 . 7306 1 238 . 1 1 33 33 LEU HG H 1 1.141 0.005 . 1 . . . . 33 LEU HG . 7306 1 239 . 1 1 33 33 LEU HD11 H 1 0.385 0.005 . 2 . . . . 33 LEU HD11 . 7306 1 240 . 1 1 33 33 LEU HD12 H 1 0.385 0.005 . 2 . . . . 33 LEU HD11 . 7306 1 241 . 1 1 33 33 LEU HD13 H 1 0.385 0.005 . 2 . . . . 33 LEU HD11 . 7306 1 242 . 1 1 33 33 LEU HD21 H 1 0.7 0.005 . 2 . . . . 33 LEU HD21 . 7306 1 243 . 1 1 33 33 LEU HD22 H 1 0.7 0.005 . 2 . . . . 33 LEU HD21 . 7306 1 244 . 1 1 33 33 LEU HD23 H 1 0.7 0.005 . 2 . . . . 33 LEU HD21 . 7306 1 245 . 1 1 34 34 LEU H H 1 9.068 0.005 . 1 . . . . 34 LEU HN . 7306 1 246 . 1 1 34 34 LEU HA H 1 4.518 0.005 . 1 . . . . 34 LEU HA . 7306 1 247 . 1 1 34 34 LEU HB2 H 1 1.421 0.005 . 2 . . . . 34 LEU HB1 . 7306 1 248 . 1 1 34 34 LEU HB3 H 1 1.14 0.005 . 2 . . . . 34 LEU HB2 . 7306 1 249 . 1 1 34 34 LEU HG H 1 1.421 0.005 . 1 . . . . 34 LEU HG . 7306 1 250 . 1 1 34 34 LEU HD11 H 1 0.69 0.005 . 2 . . . . 34 LEU HD11 . 7306 1 251 . 1 1 34 34 LEU HD12 H 1 0.69 0.005 . 2 . . . . 34 LEU HD11 . 7306 1 252 . 1 1 34 34 LEU HD13 H 1 0.69 0.005 . 2 . . . . 34 LEU HD11 . 7306 1 253 . 1 1 34 34 LEU HD21 H 1 0.735 0.005 . 2 . . . . 34 LEU HD21 . 7306 1 254 . 1 1 34 34 LEU HD22 H 1 0.735 0.005 . 2 . . . . 34 LEU HD21 . 7306 1 255 . 1 1 34 34 LEU HD23 H 1 0.735 0.005 . 2 . . . . 34 LEU HD21 . 7306 1 256 . 1 1 35 35 ASN H H 1 7.566 0.005 . 1 . . . . 35 ASN HN . 7306 1 257 . 1 1 35 35 ASN HA H 1 4.725 0.005 . 1 . . . . 35 ASN HA . 7306 1 258 . 1 1 35 35 ASN HB2 H 1 2.805 0.005 . 2 . . . . 35 ASN HB1 . 7306 1 259 . 1 1 35 35 ASN HB3 H 1 2.618 0.005 . 2 . . . . 35 ASN HB2 . 7306 1 260 . 1 1 35 35 ASN HD21 H 1 7.944 0.005 . 2 . . . . 35 ASN HD21 . 7306 1 261 . 1 1 35 35 ASN HD22 H 1 7.211 0.005 . 2 . . . . 35 ASN HD22 . 7306 1 262 . 1 1 36 36 SER H H 1 9.169 0.005 . 1 . . . . 36 SER HN . 7306 1 263 . 1 1 36 36 SER HA H 1 3.985 0.005 . 1 . . . . 36 SER HA . 7306 1 264 . 1 1 36 36 SER HB2 H 1 2.9 0.005 . 2 . . . . 36 SER HB1 . 7306 1 265 . 1 1 36 36 SER HB3 H 1 2.04 0.005 . 2 . . . . 36 SER HB2 . 7306 1 266 . 1 1 37 37 THR H H 1 8.205 0.005 . 1 . . . . 37 THR HN . 7306 1 267 . 1 1 37 37 THR HA H 1 4.002 0.005 . 1 . . . . 37 THR HA . 7306 1 268 . 1 1 37 37 THR HB H 1 4.297 0.005 . 1 . . . . 37 THR HB . 7306 1 269 . 1 1 37 37 THR HG21 H 1 1.34 0.005 . 1 . . . . 37 THR HG21 . 7306 1 270 . 1 1 37 37 THR HG22 H 1 1.34 0.005 . 1 . . . . 37 THR HG21 . 7306 1 271 . 1 1 37 37 THR HG23 H 1 1.34 0.005 . 1 . . . . 37 THR HG21 . 7306 1 272 . 1 1 38 38 ASN H H 1 8.717 0.005 . 1 . . . . 38 ASN HN . 7306 1 273 . 1 1 38 38 ASN HA H 1 4.829 0.005 . 1 . . . . 38 ASN HA . 7306 1 274 . 1 1 38 38 ASN HB2 H 1 3.898 0.005 . 2 . . . . 38 ASN HB1 . 7306 1 275 . 1 1 38 38 ASN HB3 H 1 2.807 0.005 . 2 . . . . 38 ASN HB2 . 7306 1 276 . 1 1 38 38 ASN HD21 H 1 7.966 0.005 . 2 . . . . 38 ASN HD21 . 7306 1 277 . 1 1 38 38 ASN HD22 H 1 7.53 0.005 . 2 . . . . 38 ASN HD22 . 7306 1 278 . 1 1 39 39 LYS H H 1 8.515 0.005 . 1 . . . . 39 LYS HN . 7306 1 279 . 1 1 39 39 LYS HA H 1 4.261 0.005 . 1 . . . . 39 LYS HA . 7306 1 280 . 1 1 39 39 LYS HB2 H 1 1.833 0.005 . 2 . . . . 39 LYS HB1 . 7306 1 281 . 1 1 39 39 LYS HB3 H 1 1.797 0.005 . 2 . . . . 39 LYS HB2 . 7306 1 282 . 1 1 39 39 LYS HG2 H 1 1.457 0.005 . 2 . . . . 39 LYS HG1 . 7306 1 283 . 1 1 39 39 LYS HG3 H 1 1.456 0.005 . 2 . . . . 39 LYS HG2 . 7306 1 284 . 1 1 39 39 LYS HD2 H 1 1.713 0.005 . 1 . . . . 39 LYS HD1 . 7306 1 285 . 1 1 39 39 LYS HD3 H 1 1.713 0.005 . 1 . . . . 39 LYS HD2 . 7306 1 286 . 1 1 39 39 LYS HE2 H 1 3.045 0.005 . 1 . . . . 39 LYS HE1 . 7306 1 287 . 1 1 39 39 LYS HE3 H 1 3.045 0.005 . 1 . . . . 39 LYS HE2 . 7306 1 288 . 1 1 39 39 LYS HZ1 H 1 7.561 0.005 . 1 . . . . 39 LYS HZ1 . 7306 1 289 . 1 1 39 39 LYS HZ2 H 1 7.561 0.005 . 1 . . . . 39 LYS HZ1 . 7306 1 290 . 1 1 39 39 LYS HZ3 H 1 7.561 0.005 . 1 . . . . 39 LYS HZ1 . 7306 1 291 . 1 1 40 40 ASP H H 1 8.457 0.005 . 1 . . . . 40 ASP HN . 7306 1 292 . 1 1 40 40 ASP HA H 1 4.549 0.005 . 1 . . . . 40 ASP HA . 7306 1 293 . 1 1 40 40 ASP HB2 H 1 2.887 0.005 . 2 . . . . 40 ASP HB1 . 7306 1 294 . 1 1 40 40 ASP HB3 H 1 1.98 0.005 . 2 . . . . 40 ASP HB2 . 7306 1 295 . 1 1 41 41 TRP H H 1 8.314 0.005 . 1 . . . . 41 TRP HN . 7306 1 296 . 1 1 41 41 TRP HA H 1 5.21 0.005 . 1 . . . . 41 TRP HA . 7306 1 297 . 1 1 41 41 TRP HB2 H 1 3.023 0.005 . 2 . . . . 41 TRP HB1 . 7306 1 298 . 1 1 41 41 TRP HB3 H 1 2.757 0.005 . 2 . . . . 41 TRP HB2 . 7306 1 299 . 1 1 41 41 TRP HD1 H 1 7.045 0.005 . 1 . . . . 41 TRP HD1 . 7306 1 300 . 1 1 41 41 TRP HE1 H 1 9.863 0.005 . 2 . . . . 41 TRP HE1 . 7306 1 301 . 1 1 41 41 TRP HE3 H 1 6.939 0.005 . 3 . . . . 41 TRP HE3 . 7306 1 302 . 1 1 41 41 TRP HZ2 H 1 6.389 0.005 . 3 . . . . 41 TRP HZ2 . 7306 1 303 . 1 1 41 41 TRP HZ3 H 1 6.574 0.005 . 3 . . . . 41 TRP HZ3 . 7306 1 304 . 1 1 41 41 TRP HH2 H 1 7.26 0.005 . 1 . . . . 41 TRP HH2 . 7306 1 305 . 1 1 42 42 TRP H H 1 9.571 0.005 . 1 . . . . 42 TRP HN . 7306 1 306 . 1 1 42 42 TRP HA H 1 5.567 0.005 . 1 . . . . 42 TRP HA . 7306 1 307 . 1 1 42 42 TRP HB2 H 1 2.99 0.005 . 2 . . . . 42 TRP HB1 . 7306 1 308 . 1 1 42 42 TRP HB3 H 1 2.813 0.005 . 2 . . . . 42 TRP HB2 . 7306 1 309 . 1 1 42 42 TRP HD1 H 1 7.67 0.005 . 1 . . . . 42 TRP HD1 . 7306 1 310 . 1 1 42 42 TRP HE1 H 1 9.307 0.005 . 2 . . . . 42 TRP HE1 . 7306 1 311 . 1 1 42 42 TRP HE3 H 1 7.115 0.005 . 3 . . . . 42 TRP HE3 . 7306 1 312 . 1 1 42 42 TRP HZ2 H 1 7.558 0.005 . 3 . . . . 42 TRP HZ2 . 7306 1 313 . 1 1 42 42 TRP HZ3 H 1 6.727 0.005 . 3 . . . . 42 TRP HZ3 . 7306 1 314 . 1 1 42 42 TRP HH2 H 1 7.223 0.005 . 1 . . . . 42 TRP HH2 . 7306 1 315 . 1 1 43 43 LYS H H 1 8.866 0.005 . 1 . . . . 43 LYS HN . 7306 1 316 . 1 1 43 43 LYS HA H 1 4.237 0.005 . 1 . . . . 43 LYS HA . 7306 1 317 . 1 1 43 43 LYS HB2 H 1 1.469 0.005 . 2 . . . . 43 LYS HB1 . 7306 1 318 . 1 1 43 43 LYS HB3 H 1 0.993 0.005 . 2 . . . . 43 LYS HB2 . 7306 1 319 . 1 1 43 43 LYS HG2 H 1 0.97 0.005 . 2 . . . . 43 LYS HG1 . 7306 1 320 . 1 1 43 43 LYS HG3 H 1 0.135 0.005 . 2 . . . . 43 LYS HG2 . 7306 1 321 . 1 1 43 43 LYS HD2 H 1 1.308 0.005 . 1 . . . . 43 LYS HD1 . 7306 1 322 . 1 1 43 43 LYS HD3 H 1 1.308 0.005 . 1 . . . . 43 LYS HD2 . 7306 1 323 . 1 1 43 43 LYS HE2 H 1 2.618 0.005 . 2 . . . . 43 LYS HE1 . 7306 1 324 . 1 1 43 43 LYS HE3 H 1 2.529 0.005 . 2 . . . . 43 LYS HE2 . 7306 1 325 . 1 1 43 43 LYS HZ1 H 1 7.656 0.005 . 1 . . . . 43 LYS HZ1 . 7306 1 326 . 1 1 43 43 LYS HZ2 H 1 7.656 0.005 . 1 . . . . 43 LYS HZ1 . 7306 1 327 . 1 1 43 43 LYS HZ3 H 1 7.656 0.005 . 1 . . . . 43 LYS HZ1 . 7306 1 328 . 1 1 44 44 VAL H H 1 9.372 0.005 . 1 . . . . 44 VAL HN . 7306 1 329 . 1 1 44 44 VAL HA H 1 5.383 0.005 . 1 . . . . 44 VAL HA . 7306 1 330 . 1 1 44 44 VAL HB H 1 2.106 0.005 . 1 . . . . 44 VAL HB . 7306 1 331 . 1 1 44 44 VAL HG11 H 1 0.824 0.005 . 2 . . . . 44 VAL HG11 . 7306 1 332 . 1 1 44 44 VAL HG12 H 1 0.824 0.005 . 2 . . . . 44 VAL HG11 . 7306 1 333 . 1 1 44 44 VAL HG13 H 1 0.824 0.005 . 2 . . . . 44 VAL HG11 . 7306 1 334 . 1 1 44 44 VAL HG21 H 1 0.777 0.005 . 2 . . . . 44 VAL HG21 . 7306 1 335 . 1 1 44 44 VAL HG22 H 1 0.777 0.005 . 2 . . . . 44 VAL HG21 . 7306 1 336 . 1 1 44 44 VAL HG23 H 1 0.777 0.005 . 2 . . . . 44 VAL HG21 . 7306 1 337 . 1 1 45 45 GLU H H 1 8.612 0.005 . 1 . . . . 45 GLU HN . 7306 1 338 . 1 1 45 45 GLU HA H 1 5.414 0.005 . 1 . . . . 45 GLU HA . 7306 1 339 . 1 1 45 45 GLU HB2 H 1 1.962 0.005 . 2 . . . . 45 GLU HB1 . 7306 1 340 . 1 1 45 45 GLU HB3 H 1 1.858 0.005 . 2 . . . . 45 GLU HB2 . 7306 1 341 . 1 1 45 45 GLU HG2 H 1 2.339 0.005 . 2 . . . . 45 GLU HG1 . 7306 1 342 . 1 1 45 45 GLU HG3 H 1 2.235 0.005 . 2 . . . . 45 GLU HG2 . 7306 1 343 . 1 1 46 46 VAL H H 1 8.916 0.005 . 1 . . . . 46 VAL HN . 7306 1 344 . 1 1 46 46 VAL HA H 1 4.495 0.005 . 1 . . . . 46 VAL HA . 7306 1 345 . 1 1 46 46 VAL HB H 1 2.118 0.005 . 1 . . . . 46 VAL HB . 7306 1 346 . 1 1 46 46 VAL HG11 H 1 1.029 0.005 . 4 . . . . 46 VAL HG11 . 7306 1 347 . 1 1 46 46 VAL HG12 H 1 1.029 0.005 . 4 . . . . 46 VAL HG11 . 7306 1 348 . 1 1 46 46 VAL HG13 H 1 1.029 0.005 . 4 . . . . 46 VAL HG11 . 7306 1 349 . 1 1 46 46 VAL HG21 H 1 0.961 0.005 . 4 . . . . 46 VAL HG21 . 7306 1 350 . 1 1 46 46 VAL HG22 H 1 0.961 0.005 . 4 . . . . 46 VAL HG21 . 7306 1 351 . 1 1 46 46 VAL HG23 H 1 0.961 0.005 . 4 . . . . 46 VAL HG21 . 7306 1 352 . 1 1 47 47 ASN H H 1 9.456 0.005 . 1 . . . . 47 ASN HN . 7306 1 353 . 1 1 47 47 ASN HA H 1 4.334 0.005 . 1 . . . . 47 ASN HA . 7306 1 354 . 1 1 47 47 ASN HB2 H 1 3.056 0.005 . 2 . . . . 47 ASN HB1 . 7306 1 355 . 1 1 47 47 ASN HB3 H 1 2.872 0.005 . 2 . . . . 47 ASN HB2 . 7306 1 356 . 1 1 47 47 ASN HD21 H 1 7.636 0.005 . 2 . . . . 47 ASN HD21 . 7306 1 357 . 1 1 47 47 ASN HD22 H 1 7.013 0.005 . 2 . . . . 47 ASN HD22 . 7306 1 358 . 1 1 48 48 ASP H H 1 8.72 0.005 . 1 . . . . 48 ASP HN . 7306 1 359 . 1 1 48 48 ASP HA H 1 4.511 0.005 . 1 . . . . 48 ASP HA . 7306 1 360 . 1 1 48 48 ASP HB2 H 1 3.114 0.005 . 2 . . . . 48 ASP HB1 . 7306 1 361 . 1 1 48 48 ASP HB3 H 1 3.0 0.005 . 2 . . . . 48 ASP HB2 . 7306 1 362 . 1 1 49 49 ARG H H 1 8.186 0.005 . 1 . . . . 49 ARG HN . 7306 1 363 . 1 1 49 49 ARG HA H 1 4.692 0.005 . 1 . . . . 49 ARG HA . 7306 1 364 . 1 1 49 49 ARG HB2 H 1 1.896 0.005 . 1 . . . . 49 ARG HB1 . 7306 1 365 . 1 1 49 49 ARG HB3 H 1 1.896 0.005 . 1 . . . . 49 ARG HB2 . 7306 1 366 . 1 1 49 49 ARG HG2 H 1 1.743 0.005 . 2 . . . . 49 ARG HG1 . 7306 1 367 . 1 1 49 49 ARG HG3 H 1 1.674 0.005 . 2 . . . . 49 ARG HG2 . 7306 1 368 . 1 1 49 49 ARG HD2 H 1 3.307 0.005 . 1 . . . . 49 ARG HD1 . 7306 1 369 . 1 1 49 49 ARG HD3 H 1 3.307 0.005 . 1 . . . . 49 ARG HD2 . 7306 1 370 . 1 1 49 49 ARG HE H 1 7.22 0.005 . 1 . . . . 49 ARG HE . 7306 1 371 . 1 1 50 50 GLN H H 1 8.554 0.005 . 1 . . . . 50 GLN HN . 7306 1 372 . 1 1 50 50 GLN HA H 1 5.529 0.005 . 1 . . . . 50 GLN HA . 7306 1 373 . 1 1 50 50 GLN HB2 H 1 1.867 0.005 . 2 . . . . 50 GLN HB1 . 7306 1 374 . 1 1 50 50 GLN HB3 H 1 1.712 0.005 . 2 . . . . 50 GLN HB2 . 7306 1 375 . 1 1 50 50 GLN HG2 H 1 2.241 0.005 . 2 . . . . 50 GLN HG1 . 7306 1 376 . 1 1 50 50 GLN HG3 H 1 2.099 0.005 . 2 . . . . 50 GLN HG2 . 7306 1 377 . 1 1 50 50 GLN HE21 H 1 7.186 0.005 . 2 . . . . 50 GLN HE21 . 7306 1 378 . 1 1 50 50 GLN HE22 H 1 6.7 0.005 . 2 . . . . 50 GLN HE22 . 7306 1 379 . 1 1 51 51 GLY H H 1 8.606 0.005 . 1 . . . . 51 GLY HN . 7306 1 380 . 1 1 51 51 GLY HA2 H 1 3.911 0.005 . 2 . . . . 51 GLY HA1 . 7306 1 381 . 1 1 51 51 GLY HA3 H 1 3.955 0.005 . 2 . . . . 51 GLY HA2 . 7306 1 382 . 1 1 52 52 PHE H H 1 9.384 0.005 . 1 . . . . 52 PHE HN . 7306 1 383 . 1 1 52 52 PHE HA H 1 5.55 0.005 . 1 . . . . 52 PHE HA . 7306 1 384 . 1 1 52 52 PHE HB2 H 1 3.004 0.005 . 2 . . . . 52 PHE HB1 . 7306 1 385 . 1 1 52 52 PHE HB3 H 1 2.439 0.005 . 2 . . . . 52 PHE HB2 . 7306 1 386 . 1 1 52 52 PHE HD1 H 1 7.225 0.005 . 1 . . . . 52 PHE HD1 . 7306 1 387 . 1 1 52 52 PHE HD2 H 1 7.225 0.005 . 1 . . . . 52 PHE HD2 . 7306 1 388 . 1 1 52 52 PHE HE1 H 1 7.39 0.005 . 1 . . . . 52 PHE HE1 . 7306 1 389 . 1 1 52 52 PHE HE2 H 1 7.39 0.005 . 1 . . . . 52 PHE HE2 . 7306 1 390 . 1 1 52 52 PHE HZ H 1 7.35 0.005 . 1 . . . . 52 PHE HZ . 7306 1 391 . 1 1 53 53 VAL H H 1 9.07 0.005 . 1 . . . . 53 VAL HN . 7306 1 392 . 1 1 53 53 VAL HA H 1 4.788 0.005 . 1 . . . . 53 VAL HA . 7306 1 393 . 1 1 53 53 VAL HB H 1 1.803 0.005 . 1 . . . . 53 VAL HB . 7306 1 394 . 1 1 53 53 VAL HG11 H 1 1.146 0.005 . 2 . . . . 53 VAL HG11 . 7306 1 395 . 1 1 53 53 VAL HG12 H 1 1.146 0.005 . 2 . . . . 53 VAL HG11 . 7306 1 396 . 1 1 53 53 VAL HG13 H 1 1.146 0.005 . 2 . . . . 53 VAL HG11 . 7306 1 397 . 1 1 53 53 VAL HG21 H 1 0.691 0.005 . 2 . . . . 53 VAL HG21 . 7306 1 398 . 1 1 53 53 VAL HG22 H 1 0.691 0.005 . 2 . . . . 53 VAL HG21 . 7306 1 399 . 1 1 53 53 VAL HG23 H 1 0.691 0.005 . 2 . . . . 53 VAL HG21 . 7306 1 400 . 1 1 54 54 PRO HA H 1 3.88 0.005 . 1 . . . . 54 PRO HA . 7306 1 401 . 1 1 54 54 PRO HB2 H 1 1.194 0.005 . 2 . . . . 54 PRO HB1 . 7306 1 402 . 1 1 54 54 PRO HB3 H 1 1.345 0.005 . 2 . . . . 54 PRO HB2 . 7306 1 403 . 1 1 54 54 PRO HG2 H 1 0.289 0.005 . 2 . . . . 54 PRO HG1 . 7306 1 404 . 1 1 54 54 PRO HG3 H 1 0.602 0.005 . 2 . . . . 54 PRO HG2 . 7306 1 405 . 1 1 54 54 PRO HD2 H 1 2.077 0.005 . 2 . . . . 54 PRO HD1 . 7306 1 406 . 1 1 54 54 PRO HD3 H 1 2.228 0.005 . 2 . . . . 54 PRO HD2 . 7306 1 407 . 1 1 55 55 ALA H H 1 7.735 0.005 . 1 . . . . 55 ALA HN . 7306 1 408 . 1 1 55 55 ALA HA H 1 2.726 0.005 . 1 . . . . 55 ALA HA . 7306 1 409 . 1 1 55 55 ALA HB1 H 1 -0.041 0.005 . 1 . . . . 55 ALA HB1 . 7306 1 410 . 1 1 55 55 ALA HB2 H 1 -0.041 0.005 . 1 . . . . 55 ALA HB1 . 7306 1 411 . 1 1 55 55 ALA HB3 H 1 -0.041 0.005 . 1 . . . . 55 ALA HB1 . 7306 1 412 . 1 1 56 56 ALA H H 1 8.208 0.005 . 1 . . . . 56 ALA HN . 7306 1 413 . 1 1 56 56 ALA HA H 1 4.118 0.005 . 1 . . . . 56 ALA HA . 7306 1 414 . 1 1 56 56 ALA HB1 H 1 1.349 0.005 . 1 . . . . 56 ALA HB1 . 7306 1 415 . 1 1 56 56 ALA HB2 H 1 1.349 0.005 . 1 . . . . 56 ALA HB1 . 7306 1 416 . 1 1 56 56 ALA HB3 H 1 1.349 0.005 . 1 . . . . 56 ALA HB1 . 7306 1 417 . 1 1 57 57 TYR H H 1 7.923 0.005 . 1 . . . . 57 TYR HN . 7306 1 418 . 1 1 57 57 TYR HA H 1 4.756 0.005 . 1 . . . . 57 TYR HA . 7306 1 419 . 1 1 57 57 TYR HB2 H 1 3.351 0.005 . 2 . . . . 57 TYR HB1 . 7306 1 420 . 1 1 57 57 TYR HB3 H 1 3.179 0.005 . 2 . . . . 57 TYR HB2 . 7306 1 421 . 1 1 57 57 TYR HD1 H 1 6.993 0.005 . 1 . . . . 57 TYR HD1 . 7306 1 422 . 1 1 57 57 TYR HD2 H 1 6.993 0.005 . 1 . . . . 57 TYR HD2 . 7306 1 423 . 1 1 57 57 TYR HE1 H 1 6.897 0.005 . 1 . . . . 57 TYR HE1 . 7306 1 424 . 1 1 57 57 TYR HE2 H 1 6.897 0.005 . 1 . . . . 57 TYR HE2 . 7306 1 425 . 1 1 58 58 VAL H H 1 7.482 0.005 . 1 . . . . 58 VAL HN . 7306 1 426 . 1 1 58 58 VAL HA H 1 5.549 0.005 . 1 . . . . 58 VAL HA . 7306 1 427 . 1 1 58 58 VAL HB H 1 1.928 0.005 . 1 . . . . 58 VAL HB . 7306 1 428 . 1 1 58 58 VAL HG11 H 1 0.824 0.005 . 4 . . . . 58 VAL HG11 . 7306 1 429 . 1 1 58 58 VAL HG12 H 1 0.824 0.005 . 4 . . . . 58 VAL HG11 . 7306 1 430 . 1 1 58 58 VAL HG13 H 1 0.824 0.005 . 4 . . . . 58 VAL HG11 . 7306 1 431 . 1 1 58 58 VAL HG21 H 1 0.775 0.005 . 2 . . . . 58 VAL HG21 . 7306 1 432 . 1 1 58 58 VAL HG22 H 1 0.775 0.005 . 2 . . . . 58 VAL HG21 . 7306 1 433 . 1 1 58 58 VAL HG23 H 1 0.775 0.005 . 2 . . . . 58 VAL HG21 . 7306 1 434 . 1 1 59 59 LYS H H 1 8.659 0.005 . 1 . . . . 59 LYS HN . 7306 1 435 . 1 1 59 59 LYS HA H 1 4.847 0.005 . 1 . . . . 59 LYS HA . 7306 1 436 . 1 1 59 59 LYS HB2 H 1 1.756 0.005 . 1 . . . . 59 LYS HB1 . 7306 1 437 . 1 1 59 59 LYS HB3 H 1 1.756 0.005 . 1 . . . . 59 LYS HB2 . 7306 1 438 . 1 1 59 59 LYS HG2 H 1 1.46 0.005 . 2 . . . . 59 LYS HG1 . 7306 1 439 . 1 1 59 59 LYS HG3 H 1 1.383 0.005 . 2 . . . . 59 LYS HG2 . 7306 1 440 . 1 1 59 59 LYS HD2 H 1 1.715 0.005 . 1 . . . . 59 LYS HD1 . 7306 1 441 . 1 1 59 59 LYS HD3 H 1 1.715 0.005 . 1 . . . . 59 LYS HD2 . 7306 1 442 . 1 1 59 59 LYS HE2 H 1 2.958 0.005 . 1 . . . . 59 LYS HE1 . 7306 1 443 . 1 1 59 59 LYS HE3 H 1 2.958 0.005 . 1 . . . . 59 LYS HE2 . 7306 1 444 . 1 1 59 59 LYS HZ1 H 1 7.593 0.005 . 1 . . . . 59 LYS HZ1 . 7306 1 445 . 1 1 59 59 LYS HZ2 H 1 7.593 0.005 . 1 . . . . 59 LYS HZ1 . 7306 1 446 . 1 1 59 59 LYS HZ3 H 1 7.593 0.005 . 1 . . . . 59 LYS HZ1 . 7306 1 447 . 1 1 60 60 LYS H H 1 9.246 0.005 . 1 . . . . 60 LYS HN . 7306 1 448 . 1 1 60 60 LYS HA H 1 4.479 0.005 . 1 . . . . 60 LYS HA . 7306 1 449 . 1 1 60 60 LYS HB2 H 1 2.056 0.005 . 2 . . . . 60 LYS HB1 . 7306 1 450 . 1 1 60 60 LYS HB3 H 1 1.852 0.005 . 2 . . . . 60 LYS HB2 . 7306 1 451 . 1 1 60 60 LYS HG2 H 1 1.39 0.005 . 1 . . . . 60 LYS HG1 . 7306 1 452 . 1 1 60 60 LYS HG3 H 1 1.39 0.005 . 1 . . . . 60 LYS HG2 . 7306 1 453 . 1 1 60 60 LYS HD2 H 1 1.755 0.005 . 2 . . . . 60 LYS HD1 . 7306 1 454 . 1 1 60 60 LYS HD3 H 1 1.684 0.005 . 2 . . . . 60 LYS HD2 . 7306 1 455 . 1 1 60 60 LYS HE2 H 1 2.846 0.005 . 2 . . . . 60 LYS HE1 . 7306 1 456 . 1 1 60 60 LYS HE3 H 1 2.726 0.005 . 2 . . . . 60 LYS HE2 . 7306 1 457 . 1 1 61 61 LEU H H 1 8.506 0.005 . 1 . . . . 61 LEU HN . 7306 1 458 . 1 1 61 61 LEU HA H 1 4.457 0.005 . 1 . . . . 61 LEU HA . 7306 1 459 . 1 1 61 61 LEU HB2 H 1 1.557 0.005 . 1 . . . . 61 LEU HB1 . 7306 1 460 . 1 1 61 61 LEU HB3 H 1 1.557 0.005 . 1 . . . . 61 LEU HB2 . 7306 1 461 . 1 1 61 61 LEU HG H 1 1.639 0.005 . 1 . . . . 61 LEU HG . 7306 1 462 . 1 1 61 61 LEU HD11 H 1 0.878 0.005 . 4 . . . . 61 LEU HD11 . 7306 1 463 . 1 1 61 61 LEU HD12 H 1 0.878 0.005 . 4 . . . . 61 LEU HD11 . 7306 1 464 . 1 1 61 61 LEU HD13 H 1 0.878 0.005 . 4 . . . . 61 LEU HD11 . 7306 1 465 . 1 1 61 61 LEU HD21 H 1 0.878 0.005 . 4 . . . . 61 LEU HD21 . 7306 1 466 . 1 1 61 61 LEU HD22 H 1 0.878 0.005 . 4 . . . . 61 LEU HD21 . 7306 1 467 . 1 1 61 61 LEU HD23 H 1 0.878 0.005 . 4 . . . . 61 LEU HD21 . 7306 1 468 . 1 1 62 62 ASP H H 1 8.079 0.005 . 1 . . . . 62 ASP HN . 7306 1 469 . 1 1 62 62 ASP HA H 1 4.532 0.005 . 1 . . . . 62 ASP HA . 7306 1 470 . 1 1 62 62 ASP HB2 H 1 2.983 0.005 . 1 . . . . 62 ASP HB1 . 7306 1 471 . 1 1 62 62 ASP HB3 H 1 2.983 0.005 . 1 . . . . 62 ASP HB2 . 7306 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 46 7306 1 1 47 7306 1 1 48 7306 1 1 49 7306 1 1 50 7306 1 1 51 7306 1 2 55 7306 1 2 56 7306 1 2 57 7306 1 2 58 7306 1 2 59 7306 1 2 60 7306 1 3 66 7306 1 3 67 7306 1 3 68 7306 1 3 69 7306 1 3 70 7306 1 3 71 7306 1 4 82 7306 1 4 83 7306 1 4 84 7306 1 5 157 7306 1 5 158 7306 1 5 159 7306 1 5 160 7306 1 5 161 7306 1 5 162 7306 1 6 211 7306 1 6 212 7306 1 6 213 7306 1 7 222 7306 1 7 223 7306 1 7 224 7306 1 8 346 7306 1 8 347 7306 1 8 348 7306 1 8 349 7306 1 8 350 7306 1 8 351 7306 1 9 428 7306 1 9 429 7306 1 9 430 7306 1 10 462 7306 1 10 463 7306 1 10 464 7306 1 10 465 7306 1 10 466 7306 1 10 467 7306 1 stop_ save_