data_52491 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52491 _Entry.Title ; 1H, 13C and 15N chemical shifts for a peptide encompassing residues 967-991 of the human formin INF2 in the presence of 30 % trifluoroethanol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-04 _Entry.Accession_date 2024-06-04 _Entry.Last_release_date 2024-06-19 _Entry.Original_release_date 2024-06-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'M. Angeles' Jimenez . . . 0000-0002-6209-8600 52491 2 Paula Morales . . . 0000-0002-6209-8600 52491 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52491 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 170 52491 '15N chemical shifts' 30 52491 '1H chemical shifts' 360 52491 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 . . 2025-11-18 . original BMRB . 52491 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52961 '1H and 13C chemical shifts for a peptide encompassing residues 967-991 of the human formin INF2 in aqueous solution' 52491 PDB 9G7T 'NMR structure of Peptide encompassing residues 967-991 of the human formin INF2 in 30% TFE' 52491 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52491 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40993919 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and functional dissection of the WH2/DAD motif of INF2, a formin linked to human inherited degenerative disorders ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2025 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Paula Morales . . . . 52491 1 2 'M. Angeles' Jimenez . . . . 52491 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'formins, INF2, peptide model' 52491 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52491 _Assembly.ID 1 _Assembly.Name DAD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 DAD 1 $entity_1 . . yes native no no . . . 52491 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52491 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XQEEVSVIDALLADIRKGFQ LRKTARX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Non standard N-terminal residue is an acetyl group (ACE) and is numbered as 0. Non-standard C-terminal residue is an amide group (NH2) ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _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 ; Non standard N-terminal residue is an acetyl group (ACE) and is numbered as 0. Non-standard C-terminal residue is an amide group (NH2) ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 ACE . 52491 1 2 1 GLN . 52491 1 3 2 GLU . 52491 1 4 3 GLU . 52491 1 5 4 VAL . 52491 1 6 5 SER . 52491 1 7 6 VAL . 52491 1 8 7 ILE . 52491 1 9 8 ASP . 52491 1 10 9 ALA . 52491 1 11 10 LEU . 52491 1 12 11 LEU . 52491 1 13 12 ALA . 52491 1 14 13 ASP . 52491 1 15 14 ILE . 52491 1 16 15 ARG . 52491 1 17 16 LYS . 52491 1 18 17 GLY . 52491 1 19 18 PHE . 52491 1 20 19 GLN . 52491 1 21 20 LEU . 52491 1 22 21 ARG . 52491 1 23 22 LYS . 52491 1 24 23 THR . 52491 1 25 24 ALA . 52491 1 26 25 ARG . 52491 1 27 26 NH2 . 52491 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 52491 1 . GLN 2 2 52491 1 . GLU 3 3 52491 1 . GLU 4 4 52491 1 . VAL 5 5 52491 1 . SER 6 6 52491 1 . VAL 7 7 52491 1 . ILE 8 8 52491 1 . ASP 9 9 52491 1 . ALA 10 10 52491 1 . LEU 11 11 52491 1 . LEU 12 12 52491 1 . ALA 13 13 52491 1 . ASP 14 14 52491 1 . ILE 15 15 52491 1 . ARG 16 16 52491 1 . LYS 17 17 52491 1 . GLY 18 18 52491 1 . PHE 19 19 52491 1 . GLN 20 20 52491 1 . LEU 21 21 52491 1 . ARG 22 22 52491 1 . LYS 23 23 52491 1 . THR 24 24 52491 1 . ALA 25 25 52491 1 . ARG 26 26 52491 1 . NH2 27 27 52491 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52491 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'Dad domain of human formin INF2' 52491 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52491 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52491 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 52491 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 52491 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 52491 ACE CC=O SMILES_CANONICAL CACTVS 3.341 52491 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52491 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 52491 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 52491 ACE O=CC SMILES ACDLabs 10.04 52491 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 52491 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52491 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 52491 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 52491 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 52491 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 52491 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 52491 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 52491 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 52491 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 N N 1 . 52491 ACE 2 . SING C CH3 N N 2 . 52491 ACE 3 . SING C H N N 3 . 52491 ACE 4 . SING CH3 H1 N N 4 . 52491 ACE 5 . SING CH3 H2 N N 5 . 52491 ACE 6 . SING CH3 H3 N N 6 . 52491 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 52491 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 52491 NH2 N SMILES ACDLabs 10.04 52491 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 52491 NH2 [NH2] SMILES CACTVS 3.341 52491 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 52491 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 52491 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52491 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 52491 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 52491 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 52491 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 52491 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 52491 NH2 2 . SING N HN2 N N 2 . 52491 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52491 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system trifluoroethanol/water _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 DAD 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 52491 1 2 H20 'natural abundance' . . . . . . 63 . . '% v/v' . . . . 52491 1 3 D2O '[U, 2H]' . . . . . . 7 . . '% v/v' . . . . 52491 1 4 TFE '[U-99% 2H]' . . . . . . 30 . . '% v/v' . . . . 52491 1 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 52491 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52491 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system trifluoroethanol/water _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 DAD 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 52491 2 2 D2O '[U, 2H]' . . . . . . 70 . . '% v/v' . . . . 52491 2 3 TFE '[U-99% 2H]' . . . . . . 30 . . '% v/v' . . . . 52491 2 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 52491 2 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 52491 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 52491 1 pH 5.5 . pH 52491 1 pressure 1 . atm 52491 1 temperature 298 . K 52491 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52491 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52491 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52491 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52491 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52491 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52491 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52491 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52491 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 2 '2D 1H-1H COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 3 '2D 1H-1H TOCSY' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 5 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 6 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 7 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 8 '1D 1H' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 9 '2D 1H-1H COSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 10 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 11 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 12 '2D 1H-13C HSQC aliphatic' no . no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52491 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52491 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemicalshift_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52491 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52491 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52491 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52491 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical-shift_list_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 $chem_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 2 '2D 1H-1H COSY' . . . 52491 1 3 '2D 1H-1H TOCSY' . . . 52491 1 4 '2D 1H-1H NOESY' . . . 52491 1 5 '2D 1H-13C HSQC aliphatic' . . . 52491 1 6 '2D 1H-13C HSQC aromatic' . . . 52491 1 7 '2D 1H-15N HSQC' . . . 52491 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 3 $software_3 . . 52491 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ACE H1 H 1 2.112 0.000 . 1 . . . . . 0 ACE H1 . 52491 1 2 . 1 . 1 1 1 ACE H2 H 1 2.112 0.000 . 1 . . . . . 0 ACE H2 . 52491 1 3 . 1 . 1 1 1 ACE H3 H 1 2.112 0.000 . 1 . . . . . 0 ACE H3 . 52491 1 4 . 1 . 1 1 1 ACE C C 13 24.366 0.000 . 1 . . . . . 0 ACE C . 52491 1 5 . 1 . 1 2 2 GLN H H 1 8.288 0.001 . 1 . . . . . 1 GLN H . 52491 1 6 . 1 . 1 2 2 GLN HA H 1 4.274 0.002 . 1 . . . . . 1 GLN HA . 52491 1 7 . 1 . 1 2 2 GLN HB2 H 1 2.055 0.003 . 2 . . . . . 1 GLN HB2 . 52491 1 8 . 1 . 1 2 2 GLN HB3 H 1 2.134 0.003 . 2 . . . . . 1 GLN HB3 . 52491 1 9 . 1 . 1 2 2 GLN HG2 H 1 2.408 0.002 . 2 . . . . . 1 GLN HG2 . 52491 1 10 . 1 . 1 2 2 GLN HG3 H 1 2.408 0.002 . 2 . . . . . 1 GLN HG3 . 52491 1 11 . 1 . 1 2 2 GLN HE21 H 1 6.719 0.000 . 2 . . . . . 1 GLN HE21 . 52491 1 12 . 1 . 1 2 2 GLN HE22 H 1 7.492 0.001 . 2 . . . . . 1 GLN HE22 . 52491 1 13 . 1 . 1 2 2 GLN CA C 13 56.911 0.000 . 1 . . . . . 1 GLN CA . 52491 1 14 . 1 . 1 2 2 GLN CB C 13 29.334 0.016 . 1 . . . . . 1 GLN CB . 52491 1 15 . 1 . 1 2 2 GLN CG C 13 33.860 0.000 . 1 . . . . . 1 GLN CG . 52491 1 16 . 1 . 1 2 2 GLN NE2 N 15 110.790 0.005 . 1 . . . . . 1 GLN NE2 . 52491 1 17 . 1 . 1 3 3 GLU H H 1 8.786 0.004 . 1 . . . . . 2 GLU H . 52491 1 18 . 1 . 1 3 3 GLU HA H 1 4.262 0.005 . 1 . . . . . 2 GLU HA . 52491 1 19 . 1 . 1 3 3 GLU HB2 H 1 2.053 0.001 . 2 . . . . . 2 GLU HB2 . 52491 1 20 . 1 . 1 3 3 GLU HB3 H 1 2.107 0.005 . 2 . . . . . 2 GLU HB3 . 52491 1 21 . 1 . 1 3 3 GLU HG2 H 1 2.407 0.005 . 2 . . . . . 2 GLU HG2 . 52491 1 22 . 1 . 1 3 3 GLU HG3 H 1 2.407 0.005 . 2 . . . . . 2 GLU HG3 . 52491 1 23 . 1 . 1 3 3 GLU CA C 13 57.955 0.000 . 1 . . . . . 2 GLU CA . 52491 1 24 . 1 . 1 3 3 GLU CB C 13 29.205 0.000 . 1 . . . . . 2 GLU CB . 52491 1 25 . 1 . 1 3 3 GLU CG C 13 35.066 0.000 . 1 . . . . . 2 GLU CG . 52491 1 26 . 1 . 1 3 3 GLU N N 15 120.794 0.000 . 1 . . . . . 2 GLU N . 52491 1 27 . 1 . 1 4 4 GLU H H 1 8.443 0.004 . 1 . . . . . 3 GLU H . 52491 1 28 . 1 . 1 4 4 GLU HA H 1 4.232 0.004 . 1 . . . . . 3 GLU HA . 52491 1 29 . 1 . 1 4 4 GLU HB2 H 1 2.109 0.003 . 2 . . . . . 3 GLU HB2 . 52491 1 30 . 1 . 1 4 4 GLU HB3 H 1 2.109 0.003 . 2 . . . . . 3 GLU HB3 . 52491 1 31 . 1 . 1 4 4 GLU HG2 H 1 2.405 0.002 . 2 . . . . . 3 GLU HG2 . 52491 1 32 . 1 . 1 4 4 GLU HG3 H 1 2.405 0.002 . 2 . . . . . 3 GLU HG3 . 52491 1 33 . 1 . 1 4 4 GLU CA C 13 58.119 0.000 . 1 . . . . . 3 GLU CA . 52491 1 34 . 1 . 1 4 4 GLU CB C 13 29.214 0.000 . 1 . . . . . 3 GLU CB . 52491 1 35 . 1 . 1 4 4 GLU CG C 13 35.066 0.000 . 1 . . . . . 3 GLU CG . 52491 1 36 . 1 . 1 4 4 GLU N N 15 122.535 0.000 . 1 . . . . . 3 GLU N . 52491 1 37 . 1 . 1 5 5 VAL H H 1 7.927 0.002 . 1 . . . . . 4 VAL H . 52491 1 38 . 1 . 1 5 5 VAL HA H 1 3.924 0.003 . 1 . . . . . 4 VAL HA . 52491 1 39 . 1 . 1 5 5 VAL HB H 1 2.159 0.003 . 1 . . . . . 4 VAL HB . 52491 1 40 . 1 . 1 5 5 VAL HG11 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 1 41 . 1 . 1 5 5 VAL HG12 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 1 42 . 1 . 1 5 5 VAL HG13 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 1 43 . 1 . 1 5 5 VAL HG21 H 1 1.042 0.004 . 2 . . . . . 4 VAL QG2 . 52491 1 44 . 1 . 1 5 5 VAL HG22 H 1 1.042 0.004 . 2 . . . . . 4 VAL QG2 . 52491 1 45 . 1 . 1 5 5 VAL HG23 H 1 1.042 0.004 . 2 . . . . . 4 VAL QG2 . 52491 1 46 . 1 . 1 5 5 VAL CA C 13 64.636 0.000 . 1 . . . . . 4 VAL CA . 52491 1 47 . 1 . 1 5 5 VAL CB C 13 32.273 0.000 . 1 . . . . . 4 VAL CB . 52491 1 48 . 1 . 1 5 5 VAL CG1 C 13 20.831 0.000 . 1 . . . . . 4 VAL CG1 . 52491 1 49 . 1 . 1 5 5 VAL CG2 C 13 21.174 0.000 . 1 . . . . . 4 VAL CG2 . 52491 1 50 . 1 . 1 5 5 VAL N N 15 119.038 0.000 . 1 . . . . . 4 VAL N . 52491 1 51 . 1 . 1 6 6 SER H H 1 8.203 0.003 . 1 . . . . . 5 SER H . 52491 1 52 . 1 . 1 6 6 SER HA H 1 4.454 0.004 . 1 . . . . . 5 SER HA . 52491 1 53 . 1 . 1 6 6 SER HB2 H 1 4.010 0.003 . 2 . . . . . 5 SER HB2 . 52491 1 54 . 1 . 1 6 6 SER HB3 H 1 4.087 0.006 . 2 . . . . . 5 SER HB3 . 52491 1 55 . 1 . 1 6 6 SER CB C 13 63.604 0.018 . 1 . . . . . 5 SER CB . 52491 1 56 . 1 . 1 6 6 SER N N 15 116.690 0.000 . 1 . . . . . 5 SER N . 52491 1 57 . 1 . 1 7 7 VAL H H 1 7.890 0.003 . 1 . . . . . 6 VAL H . 52491 1 58 . 1 . 1 7 7 VAL HA H 1 3.834 0.004 . 1 . . . . . 6 VAL HA . 52491 1 59 . 1 . 1 7 7 VAL HB H 1 2.218 0.003 . 1 . . . . . 6 VAL HB . 52491 1 60 . 1 . 1 7 7 VAL HG11 H 1 0.996 0.005 . 2 . . . . . 6 VAL QG1 . 52491 1 61 . 1 . 1 7 7 VAL HG12 H 1 0.996 0.005 . 2 . . . . . 6 VAL QG1 . 52491 1 62 . 1 . 1 7 7 VAL HG13 H 1 0.996 0.005 . 2 . . . . . 6 VAL QG1 . 52491 1 63 . 1 . 1 7 7 VAL HG21 H 1 1.077 0.003 . 2 . . . . . 6 VAL QG2 . 52491 1 64 . 1 . 1 7 7 VAL HG22 H 1 1.077 0.003 . 2 . . . . . 6 VAL QG2 . 52491 1 65 . 1 . 1 7 7 VAL HG23 H 1 1.077 0.003 . 2 . . . . . 6 VAL QG2 . 52491 1 66 . 1 . 1 7 7 VAL CA C 13 64.374 0.000 . 1 . . . . . 6 VAL CA . 52491 1 67 . 1 . 1 7 7 VAL CB C 13 31.887 0.000 . 1 . . . . . 6 VAL CB . 52491 1 68 . 1 . 1 7 7 VAL CG1 C 13 20.356 0.000 . 1 . . . . . 6 VAL CG1 . 52491 1 69 . 1 . 1 7 7 VAL CG2 C 13 21.569 0.000 . 1 . . . . . 6 VAL CG2 . 52491 1 70 . 1 . 1 7 7 VAL N N 15 122.654 0.000 . 1 . . . . . 6 VAL N . 52491 1 71 . 1 . 1 8 8 ILE H H 1 7.799 0.003 . 1 . . . . . 7 ILE H . 52491 1 72 . 1 . 1 8 8 ILE HA H 1 3.828 0.003 . 1 . . . . . 7 ILE HA . 52491 1 73 . 1 . 1 8 8 ILE HB H 1 1.945 0.004 . 1 . . . . . 7 ILE HB . 52491 1 74 . 1 . 1 8 8 ILE HG12 H 1 1.283 0.005 . 2 . . . . . 7 ILE HG12 . 52491 1 75 . 1 . 1 8 8 ILE HG13 H 1 1.658 0.005 . 2 . . . . . 7 ILE HG13 . 52491 1 76 . 1 . 1 8 8 ILE HG21 H 1 0.968 0.002 . 1 . . . . . 7 ILE QG2 . 52491 1 77 . 1 . 1 8 8 ILE HG22 H 1 0.968 0.002 . 1 . . . . . 7 ILE QG2 . 52491 1 78 . 1 . 1 8 8 ILE HG23 H 1 0.968 0.002 . 1 . . . . . 7 ILE QG2 . 52491 1 79 . 1 . 1 8 8 ILE HD11 H 1 0.878 0.006 . 1 . . . . . 7 ILE QD1 . 52491 1 80 . 1 . 1 8 8 ILE HD12 H 1 0.878 0.006 . 1 . . . . . 7 ILE QD1 . 52491 1 81 . 1 . 1 8 8 ILE HD13 H 1 0.878 0.006 . 1 . . . . . 7 ILE QD1 . 52491 1 82 . 1 . 1 8 8 ILE CA C 13 66.049 0.000 . 1 . . . . . 7 ILE CA . 52491 1 83 . 1 . 1 8 8 ILE CB C 13 37.508 0.000 . 1 . . . . . 7 ILE CB . 52491 1 84 . 1 . 1 8 8 ILE CG1 C 13 28.645 0.008 . 1 . . . . . 7 ILE CG1 . 52491 1 85 . 1 . 1 8 8 ILE CG2 C 13 16.984 0.000 . 1 . . . . . 7 ILE CG2 . 52491 1 86 . 1 . 1 8 8 ILE CD1 C 13 11.660 0.000 . 1 . . . . . 7 ILE CD1 . 52491 1 87 . 1 . 1 8 8 ILE N N 15 119.442 0.000 . 1 . . . . . 7 ILE N . 52491 1 88 . 1 . 1 9 9 ASP H H 1 8.154 0.004 . 1 . . . . . 8 ASP H . 52491 1 89 . 1 . 1 9 9 ASP HA H 1 4.408 0.005 . 1 . . . . . 8 ASP HA . 52491 1 90 . 1 . 1 9 9 ASP HB2 H 1 2.882 0.004 . 2 . . . . . 8 ASP HB2 . 52491 1 91 . 1 . 1 9 9 ASP HB3 H 1 2.711 0.004 . 2 . . . . . 8 ASP HB3 . 52491 1 92 . 1 . 1 9 9 ASP CB C 13 40.419 0.001 . 1 . . . . . 8 ASP CB . 52491 1 93 . 1 . 1 9 9 ASP N N 15 118.365 0.000 . 1 . . . . . 8 ASP N . 52491 1 94 . 1 . 1 10 10 ALA H H 1 7.802 0.002 . 1 . . . . . 9 ALA H . 52491 1 95 . 1 . 1 10 10 ALA HA H 1 4.173 0.004 . 1 . . . . . 9 ALA HA . 52491 1 96 . 1 . 1 10 10 ALA HB1 H 1 1.583 0.003 . 1 . . . . . 9 ALA HB# . 52491 1 97 . 1 . 1 10 10 ALA HB2 H 1 1.583 0.003 . 1 . . . . . 9 ALA HB# . 52491 1 98 . 1 . 1 10 10 ALA HB3 H 1 1.583 0.003 . 1 . . . . . 9 ALA HB# . 52491 1 99 . 1 . 1 10 10 ALA CA C 13 55.225 0.000 . 1 . . . . . 9 ALA CA . 52491 1 100 . 1 . 1 10 10 ALA CB C 13 17.769 0.000 . 1 . . . . . 9 ALA CB . 52491 1 101 . 1 . 1 10 10 ALA N N 15 122.212 0.000 . 1 . . . . . 9 ALA N . 52491 1 102 . 1 . 1 11 11 LEU H H 1 8.367 0.005 . 1 . . . . . 10 LEU H . 52491 1 103 . 1 . 1 11 11 LEU HA H 1 4.209 0.006 . 1 . . . . . 10 LEU HA . 52491 1 104 . 1 . 1 11 11 LEU HB2 H 1 1.785 0.004 . 2 . . . . . 10 LEU HB2 . 52491 1 105 . 1 . 1 11 11 LEU HB3 H 1 1.897 0.008 . 2 . . . . . 10 LEU HB3 . 52491 1 106 . 1 . 1 11 11 LEU HG H 1 1.826 0.007 . 1 . . . . . 10 LEU HG . 52491 1 107 . 1 . 1 11 11 LEU HD11 H 1 0.913 0.005 . 2 . . . . . 10 LEU QD1 . 52491 1 108 . 1 . 1 11 11 LEU HD12 H 1 0.913 0.005 . 2 . . . . . 10 LEU QD1 . 52491 1 109 . 1 . 1 11 11 LEU HD13 H 1 0.913 0.005 . 2 . . . . . 10 LEU QD1 . 52491 1 110 . 1 . 1 11 11 LEU HD21 H 1 0.943 0.004 . 2 . . . . . 10 LEU QD2 . 52491 1 111 . 1 . 1 11 11 LEU HD22 H 1 0.943 0.004 . 2 . . . . . 10 LEU QD2 . 52491 1 112 . 1 . 1 11 11 LEU HD23 H 1 0.943 0.004 . 2 . . . . . 10 LEU QD2 . 52491 1 113 . 1 . 1 11 11 LEU CA C 13 58.235 0.000 . 1 . . . . . 10 LEU CA . 52491 1 114 . 1 . 1 11 11 LEU CB C 13 41.903 0.001 . 1 . . . . . 10 LEU CB . 52491 1 115 . 1 . 1 11 11 LEU CG C 13 26.840 0.000 . 1 . . . . . 10 LEU CG . 52491 1 116 . 1 . 1 11 11 LEU CD1 C 13 23.373 0.000 . 1 . . . . . 10 LEU CD1 . 52491 1 117 . 1 . 1 11 11 LEU CD2 C 13 24.505 0.000 . 1 . . . . . 10 LEU CD2 . 52491 1 118 . 1 . 1 11 11 LEU N N 15 121.003 0.000 . 1 . . . . . 10 LEU N . 52491 1 119 . 1 . 1 12 12 LEU H H 1 8.635 0.002 . 1 . . . . . 11 LEU H . 52491 1 120 . 1 . 1 12 12 LEU HA H 1 4.134 0.004 . 1 . . . . . 11 LEU HA . 52491 1 121 . 1 . 1 12 12 LEU HB2 H 1 1.486 0.004 . 2 . . . . . 11 LEU HB2 . 52491 1 122 . 1 . 1 12 12 LEU HB3 H 1 1.977 0.004 . 2 . . . . . 11 LEU HB3 . 52491 1 123 . 1 . 1 12 12 LEU HG H 1 1.962 0.006 . 1 . . . . . 11 LEU HG . 52491 1 124 . 1 . 1 12 12 LEU HD11 H 1 0.881 0.005 . 2 . . . . . 11 LEU QD1 . 52491 1 125 . 1 . 1 12 12 LEU HD12 H 1 0.881 0.005 . 2 . . . . . 11 LEU QD1 . 52491 1 126 . 1 . 1 12 12 LEU HD13 H 1 0.881 0.005 . 2 . . . . . 11 LEU QD1 . 52491 1 127 . 1 . 1 12 12 LEU HD21 H 1 0.924 0.006 . 2 . . . . . 11 LEU QD2 . 52491 1 128 . 1 . 1 12 12 LEU HD22 H 1 0.924 0.006 . 2 . . . . . 11 LEU QD2 . 52491 1 129 . 1 . 1 12 12 LEU HD23 H 1 0.924 0.006 . 2 . . . . . 11 LEU QD2 . 52491 1 130 . 1 . 1 12 12 LEU CA C 13 57.848 0.000 . 1 . . . . . 11 LEU CA . 52491 1 131 . 1 . 1 12 12 LEU CB C 13 41.532 0.010 . 1 . . . . . 11 LEU CB . 52491 1 132 . 1 . 1 12 12 LEU CG C 13 26.844 0.000 . 1 . . . . . 11 LEU CG . 52491 1 133 . 1 . 1 12 12 LEU CD1 C 13 22.007 0.000 . 1 . . . . . 11 LEU CD1 . 52491 1 134 . 1 . 1 12 12 LEU CD2 C 13 25.025 0.000 . 1 . . . . . 11 LEU CD2 . 52491 1 135 . 1 . 1 12 12 LEU N N 15 118.039 0.000 . 1 . . . . . 11 LEU N . 52491 1 136 . 1 . 1 13 13 ALA H H 1 8.000 0.005 . 1 . . . . . 12 ALA H . 52491 1 137 . 1 . 1 13 13 ALA HA H 1 4.129 0.001 . 1 . . . . . 12 ALA HA . 52491 1 138 . 1 . 1 13 13 ALA HB1 H 1 1.593 0.005 . 1 . . . . . 12 ALA HB# . 52491 1 139 . 1 . 1 13 13 ALA HB2 H 1 1.593 0.005 . 1 . . . . . 12 ALA HB# . 52491 1 140 . 1 . 1 13 13 ALA HB3 H 1 1.593 0.005 . 1 . . . . . 12 ALA HB# . 52491 1 141 . 1 . 1 13 13 ALA CA C 13 55.439 0.000 . 1 . . . . . 12 ALA CA . 52491 1 142 . 1 . 1 13 13 ALA CB C 13 17.894 0.000 . 1 . . . . . 12 ALA CB . 52491 1 143 . 1 . 1 13 13 ALA N N 15 120.921 0.000 . 1 . . . . . 12 ALA N . 52491 1 144 . 1 . 1 14 14 ASP H H 1 7.991 0.003 . 1 . . . . . 13 ASP H . 52491 1 145 . 1 . 1 14 14 ASP HA H 1 4.577 0.003 . 1 . . . . . 13 ASP HA . 52491 1 146 . 1 . 1 14 14 ASP HB2 H 1 2.974 0.005 . 2 . . . . . 13 ASP HB2 . 52491 1 147 . 1 . 1 14 14 ASP HB3 H 1 2.803 0.003 . 2 . . . . . 13 ASP HB3 . 52491 1 148 . 1 . 1 14 14 ASP CB C 13 40.391 0.003 . 1 . . . . . 13 ASP CB . 52491 1 149 . 1 . 1 14 14 ASP N N 15 119.638 0.000 . 1 . . . . . 13 ASP N . 52491 1 150 . 1 . 1 15 15 ILE H H 1 8.438 0.002 . 1 . . . . . 14 ILE H . 52491 1 151 . 1 . 1 15 15 ILE HA H 1 3.768 0.003 . 1 . . . . . 14 ILE HA . 52491 1 152 . 1 . 1 15 15 ILE HB H 1 2.046 0.004 . 1 . . . . . 14 ILE HB . 52491 1 153 . 1 . 1 15 15 ILE HG12 H 1 1.138 0.004 . 2 . . . . . 14 ILE HG12 . 52491 1 154 . 1 . 1 15 15 ILE HG13 H 1 1.872 0.003 . 2 . . . . . 14 ILE HG13 . 52491 1 155 . 1 . 1 15 15 ILE HG21 H 1 0.917 0.004 . 1 . . . . . 14 ILE QG2 . 52491 1 156 . 1 . 1 15 15 ILE HG22 H 1 0.917 0.004 . 1 . . . . . 14 ILE QG2 . 52491 1 157 . 1 . 1 15 15 ILE HG23 H 1 0.917 0.004 . 1 . . . . . 14 ILE QG2 . 52491 1 158 . 1 . 1 15 15 ILE HD11 H 1 0.882 0.004 . 1 . . . . . 14 ILE QD1 . 52491 1 159 . 1 . 1 15 15 ILE HD12 H 1 0.882 0.004 . 1 . . . . . 14 ILE QD1 . 52491 1 160 . 1 . 1 15 15 ILE HD13 H 1 0.882 0.004 . 1 . . . . . 14 ILE QD1 . 52491 1 161 . 1 . 1 15 15 ILE CA C 13 65.237 0.000 . 1 . . . . . 14 ILE CA . 52491 1 162 . 1 . 1 15 15 ILE CB C 13 38.160 0.000 . 1 . . . . . 14 ILE CB . 52491 1 163 . 1 . 1 15 15 ILE CG1 C 13 29.001 0.012 . 1 . . . . . 14 ILE CG1 . 52491 1 164 . 1 . 1 15 15 ILE CG2 C 13 16.730 0.000 . 1 . . . . . 14 ILE CG2 . 52491 1 165 . 1 . 1 15 15 ILE CD1 C 13 12.631 0.000 . 1 . . . . . 14 ILE CD1 . 52491 1 166 . 1 . 1 15 15 ILE N N 15 120.184 0.000 . 1 . . . . . 14 ILE N . 52491 1 167 . 1 . 1 16 16 ARG H H 1 8.411 0.004 . 1 . . . . . 15 ARG H . 52491 1 168 . 1 . 1 16 16 ARG HA H 1 4.071 0.002 . 1 . . . . . 15 ARG HA . 52491 1 169 . 1 . 1 16 16 ARG HB2 H 1 1.976 0.002 . 2 . . . . . 15 ARG HB2 . 52491 1 170 . 1 . 1 16 16 ARG HB3 H 1 2.024 0.004 . 2 . . . . . 15 ARG HB3 . 52491 1 171 . 1 . 1 16 16 ARG HG2 H 1 1.651 0.003 . 2 . . . . . 15 ARG HG2 . 52491 1 172 . 1 . 1 16 16 ARG HG3 H 1 1.955 0.005 . 2 . . . . . 15 ARG HG3 . 52491 1 173 . 1 . 1 16 16 ARG HD2 H 1 3.227 0.005 . 2 . . . . . 15 ARG HD2 . 52491 1 174 . 1 . 1 16 16 ARG HD3 H 1 3.227 0.005 . 2 . . . . . 15 ARG HD3 . 52491 1 175 . 1 . 1 16 16 ARG HE H 1 7.169 0.001 . 1 . . . . . 15 ARG HE . 52491 1 176 . 1 . 1 16 16 ARG CA C 13 60.109 0.000 . 1 . . . . . 15 ARG CA . 52491 1 177 . 1 . 1 16 16 ARG CB C 13 30.230 0.002 . 1 . . . . . 15 ARG CB . 52491 1 178 . 1 . 1 16 16 ARG CG C 13 28.000 0.009 . 1 . . . . . 15 ARG CG . 52491 1 179 . 1 . 1 16 16 ARG CD C 13 43.518 0.000 . 1 . . . . . 15 ARG CD . 52491 1 180 . 1 . 1 16 16 ARG N N 15 119.409 0.000 . 1 . . . . . 15 ARG N . 52491 1 181 . 1 . 1 16 16 ARG NE N 15 83.572 0.000 . 1 . . . . . 15 ARG NE . 52491 1 182 . 1 . 1 17 17 LYS H H 1 8.176 0.006 . 1 . . . . . 16 LYS H . 52491 1 183 . 1 . 1 17 17 LYS HA H 1 4.142 0.005 . 1 . . . . . 16 LYS HA . 52491 1 184 . 1 . 1 17 17 LYS HB2 H 1 2.037 0.003 . 2 . . . . . 16 LYS HB2 . 52491 1 185 . 1 . 1 17 17 LYS HB3 H 1 2.037 0.003 . 2 . . . . . 16 LYS HB3 . 52491 1 186 . 1 . 1 17 17 LYS HG2 H 1 1.484 0.004 . 2 . . . . . 16 LYS HG2 . 52491 1 187 . 1 . 1 17 17 LYS HG3 H 1 1.683 0.006 . 2 . . . . . 16 LYS HG3 . 52491 1 188 . 1 . 1 17 17 LYS HD2 H 1 1.791 0.006 . 2 . . . . . 16 LYS HD2 . 52491 1 189 . 1 . 1 17 17 LYS HD3 H 1 1.791 0.006 . 2 . . . . . 16 LYS HD3 . 52491 1 190 . 1 . 1 17 17 LYS HE2 H 1 2.994 0.005 . 2 . . . . . 16 LYS HE2 . 52491 1 191 . 1 . 1 17 17 LYS HE3 H 1 2.994 0.005 . 2 . . . . . 16 LYS HE3 . 52491 1 192 . 1 . 1 17 17 LYS CA C 13 59.612 0.000 . 1 . . . . . 16 LYS CA . 52491 1 193 . 1 . 1 17 17 LYS CB C 13 32.441 0.000 . 1 . . . . . 16 LYS CB . 52491 1 194 . 1 . 1 17 17 LYS CG C 13 25.029 0.015 . 1 . . . . . 16 LYS CG . 52491 1 195 . 1 . 1 17 17 LYS CD C 13 29.566 0.000 . 1 . . . . . 16 LYS CD . 52491 1 196 . 1 . 1 17 17 LYS CE C 13 42.148 0.000 . 1 . . . . . 16 LYS CE . 52491 1 197 . 1 . 1 17 17 LYS N N 15 119.600 0.000 . 1 . . . . . 16 LYS N . 52491 1 198 . 1 . 1 18 18 GLY H H 1 8.238 0.005 . 1 . . . . . 17 GLY H . 52491 1 199 . 1 . 1 18 18 GLY HA2 H 1 3.859 0.000 . 2 . . . . . 17 GLY HA2 . 52491 1 200 . 1 . 1 18 18 GLY HA3 H 1 3.963 0.001 . 2 . . . . . 17 GLY HA3 . 52491 1 201 . 1 . 1 18 18 GLY N N 15 106.659 0.000 . 1 . . . . . 17 GLY N . 52491 1 202 . 1 . 1 19 19 PHE H H 1 8.255 0.005 . 1 . . . . . 18 PHE H . 52491 1 203 . 1 . 1 19 19 PHE HA H 1 4.381 0.006 . 1 . . . . . 18 PHE HA . 52491 1 204 . 1 . 1 19 19 PHE HB2 H 1 3.264 0.004 . 2 . . . . . 18 PHE HB2 . 52491 1 205 . 1 . 1 19 19 PHE HB3 H 1 3.264 0.004 . 2 . . . . . 18 PHE HB3 . 52491 1 206 . 1 . 1 19 19 PHE HD1 H 1 7.312 0.004 . 1 . . . . . 18 PHE HD1 . 52491 1 207 . 1 . 1 19 19 PHE HD2 H 1 7.312 0.004 . 1 . . . . . 18 PHE HD2 . 52491 1 208 . 1 . 1 19 19 PHE HE1 H 1 7.312 0.003 . 1 . . . . . 18 PHE HE1 . 52491 1 209 . 1 . 1 19 19 PHE HE2 H 1 7.312 0.003 . 1 . . . . . 18 PHE HE2 . 52491 1 210 . 1 . 1 19 19 PHE HZ H 1 7.278 0.000 . 1 . . . . . 18 PHE HZ . 52491 1 211 . 1 . 1 19 19 PHE CB C 13 38.854 0.000 . 1 . . . . . 18 PHE CB . 52491 1 212 . 1 . 1 19 19 PHE CD1 C 13 131.379 0.000 . 1 . . . . . 18 PHE CD1 . 52491 1 213 . 1 . 1 19 19 PHE CE1 C 13 131.246 0.000 . 1 . . . . . 18 PHE CE1 . 52491 1 214 . 1 . 1 19 19 PHE CZ C 13 129.681 0.002 . 1 . . . . . 18 PHE CZ . 52491 1 215 . 1 . 1 19 19 PHE N N 15 120.955 0.000 . 1 . . . . . 18 PHE N . 52491 1 216 . 1 . 1 20 20 GLN H H 1 8.225 0.003 . 1 . . . . . 19 GLN H . 52491 1 217 . 1 . 1 20 20 GLN HA H 1 4.093 0.003 . 1 . . . . . 19 GLN HA . 52491 1 218 . 1 . 1 20 20 GLN HB2 H 1 2.255 0.005 . 2 . . . . . 19 GLN HB2 . 52491 1 219 . 1 . 1 20 20 GLN HB3 H 1 2.325 0.002 . 2 . . . . . 19 GLN HB3 . 52491 1 220 . 1 . 1 20 20 GLN HG2 H 1 2.550 0.002 . 2 . . . . . 19 GLN HG2 . 52491 1 221 . 1 . 1 20 20 GLN HG3 H 1 2.480 0.004 . 2 . . . . . 19 GLN HG3 . 52491 1 222 . 1 . 1 20 20 GLN HE21 H 1 6.779 0.001 . 2 . . . . . 19 GLN HE21 . 52491 1 223 . 1 . 1 20 20 GLN HE22 H 1 7.263 0.001 . 2 . . . . . 19 GLN HE22 . 52491 1 224 . 1 . 1 20 20 GLN CA C 13 58.641 0.000 . 1 . . . . . 19 GLN CA . 52491 1 225 . 1 . 1 20 20 GLN CB C 13 28.477 0.010 . 1 . . . . . 19 GLN CB . 52491 1 226 . 1 . 1 20 20 GLN CG C 13 33.755 0.005 . 1 . . . . . 19 GLN CG . 52491 1 227 . 1 . 1 20 20 GLN N N 15 118.911 0.000 . 1 . . . . . 19 GLN N . 52491 1 228 . 1 . 1 20 20 GLN NE2 N 15 109.819 0.020 . 1 . . . . . 19 GLN NE2 . 52491 1 229 . 1 . 1 21 21 LEU H H 1 8.385 0.007 . 1 . . . . . 20 LEU H . 52491 1 230 . 1 . 1 21 21 LEU HA H 1 4.182 0.003 . 1 . . . . . 20 LEU HA . 52491 1 231 . 1 . 1 21 21 LEU HB2 H 1 1.671 0.002 . 2 . . . . . 20 LEU HB2 . 52491 1 232 . 1 . 1 21 21 LEU HB3 H 1 1.906 0.003 . 2 . . . . . 20 LEU HB3 . 52491 1 233 . 1 . 1 21 21 LEU HG H 1 1.802 0.000 . 1 . . . . . 20 LEU HG . 52491 1 234 . 1 . 1 21 21 LEU HD11 H 1 0.917 0.005 . 2 . . . . . 20 LEU QD1 . 52491 1 235 . 1 . 1 21 21 LEU HD12 H 1 0.917 0.005 . 2 . . . . . 20 LEU QD1 . 52491 1 236 . 1 . 1 21 21 LEU HD13 H 1 0.917 0.005 . 2 . . . . . 20 LEU QD1 . 52491 1 237 . 1 . 1 21 21 LEU HD21 H 1 0.940 0.006 . 2 . . . . . 20 LEU QD2 . 52491 1 238 . 1 . 1 21 21 LEU HD22 H 1 0.940 0.006 . 2 . . . . . 20 LEU QD2 . 52491 1 239 . 1 . 1 21 21 LEU HD23 H 1 0.940 0.006 . 2 . . . . . 20 LEU QD2 . 52491 1 240 . 1 . 1 21 21 LEU CA C 13 58.093 0.000 . 1 . . . . . 20 LEU CA . 52491 1 241 . 1 . 1 21 21 LEU CB C 13 41.941 0.001 . 1 . . . . . 20 LEU CB . 52491 1 242 . 1 . 1 21 21 LEU CG C 13 26.943 0.000 . 1 . . . . . 20 LEU CG . 52491 1 243 . 1 . 1 21 21 LEU CD1 C 13 23.091 0.000 . 1 . . . . . 20 LEU CD1 . 52491 1 244 . 1 . 1 21 21 LEU CD2 C 13 24.037 0.000 . 1 . . . . . 20 LEU CD2 . 52491 1 245 . 1 . 1 21 21 LEU N N 15 120.882 0.000 . 1 . . . . . 20 LEU N . 52491 1 246 . 1 . 1 22 22 ARG H H 1 7.937 0.002 . 1 . . . . . 21 ARG H . 52491 1 247 . 1 . 1 22 22 ARG HA H 1 4.122 0.002 . 1 . . . . . 21 ARG HA . 52491 1 248 . 1 . 1 22 22 ARG HB2 H 1 1.916 0.004 . 2 . . . . . 21 ARG HB2 . 52491 1 249 . 1 . 1 22 22 ARG HB3 H 1 1.916 0.004 . 2 . . . . . 21 ARG HB3 . 52491 1 250 . 1 . 1 22 22 ARG HG2 H 1 1.663 0.004 . 2 . . . . . 21 ARG HG2 . 52491 1 251 . 1 . 1 22 22 ARG HG3 H 1 1.855 0.006 . 2 . . . . . 21 ARG HG3 . 52491 1 252 . 1 . 1 22 22 ARG HD2 H 1 3.163 0.003 . 2 . . . . . 21 ARG HD2 . 52491 1 253 . 1 . 1 22 22 ARG HD3 H 1 3.163 0.003 . 2 . . . . . 21 ARG HD3 . 52491 1 254 . 1 . 1 22 22 ARG HE H 1 7.207 0.002 . 1 . . . . . 21 ARG HE . 52491 1 255 . 1 . 1 22 22 ARG CA C 13 58.560 0.000 . 1 . . . . . 21 ARG CA . 52491 1 256 . 1 . 1 22 22 ARG CB C 13 30.133 0.000 . 1 . . . . . 21 ARG CB . 52491 1 257 . 1 . 1 22 22 ARG CG C 13 27.750 0.022 . 1 . . . . . 21 ARG CG . 52491 1 258 . 1 . 1 22 22 ARG CD C 13 43.339 0.000 . 1 . . . . . 21 ARG CD . 52491 1 259 . 1 . 1 22 22 ARG N N 15 118.246 0.000 . 1 . . . . . 21 ARG N . 52491 1 260 . 1 . 1 22 22 ARG NE N 15 83.871 0.000 . 1 . . . . . 21 ARG NE . 52491 1 261 . 1 . 1 23 23 LYS H H 1 8.042 0.001 . 1 . . . . . 22 LYS H . 52491 1 262 . 1 . 1 23 23 LYS HA H 1 4.177 0.004 . 1 . . . . . 22 LYS HA . 52491 1 263 . 1 . 1 23 23 LYS HB2 H 1 1.866 0.004 . 2 . . . . . 22 LYS HB2 . 52491 1 264 . 1 . 1 23 23 LYS HB3 H 1 1.904 0.004 . 2 . . . . . 22 LYS HB3 . 52491 1 265 . 1 . 1 23 23 LYS HG2 H 1 1.440 0.001 . 2 . . . . . 22 LYS HG2 . 52491 1 266 . 1 . 1 23 23 LYS HG3 H 1 1.492 0.003 . 2 . . . . . 22 LYS HG3 . 52491 1 267 . 1 . 1 23 23 LYS HD2 H 1 1.687 0.005 . 2 . . . . . 22 LYS HD2 . 52491 1 268 . 1 . 1 23 23 LYS HD3 H 1 1.687 0.005 . 2 . . . . . 22 LYS HD3 . 52491 1 269 . 1 . 1 23 23 LYS HE2 H 1 2.982 0.004 . 2 . . . . . 22 LYS HE2 . 52491 1 270 . 1 . 1 23 23 LYS HE3 H 1 2.982 0.004 . 2 . . . . . 22 LYS HE3 . 52491 1 271 . 1 . 1 23 23 LYS CA C 13 57.552 0.000 . 1 . . . . . 22 LYS CA . 52491 1 272 . 1 . 1 23 23 LYS CB C 13 32.552 0.009 . 1 . . . . . 22 LYS CB . 52491 1 273 . 1 . 1 23 23 LYS CG C 13 24.790 0.002 . 1 . . . . . 22 LYS CG . 52491 1 274 . 1 . 1 23 23 LYS CD C 13 29.175 0.000 . 1 . . . . . 22 LYS CD . 52491 1 275 . 1 . 1 23 23 LYS CE C 13 42.163 0.000 . 1 . . . . . 22 LYS CE . 52491 1 276 . 1 . 1 23 23 LYS N N 15 118.769 0.000 . 1 . . . . . 22 LYS N . 52491 1 277 . 1 . 1 24 24 THR H H 1 7.883 0.002 . 1 . . . . . 23 THR H . 52491 1 278 . 1 . 1 24 24 THR HA H 1 4.259 0.003 . 1 . . . . . 23 THR HA . 52491 1 279 . 1 . 1 24 24 THR HB H 1 4.356 0.004 . 1 . . . . . 23 THR HB . 52491 1 280 . 1 . 1 24 24 THR HG21 H 1 1.296 0.002 . 1 . . . . . 23 THR QG2 . 52491 1 281 . 1 . 1 24 24 THR HG22 H 1 1.296 0.002 . 1 . . . . . 23 THR QG2 . 52491 1 282 . 1 . 1 24 24 THR HG23 H 1 1.296 0.002 . 1 . . . . . 23 THR QG2 . 52491 1 283 . 1 . 1 24 24 THR CA C 13 63.434 0.000 . 1 . . . . . 23 THR CA . 52491 1 284 . 1 . 1 24 24 THR CB C 13 69.929 0.000 . 1 . . . . . 23 THR CB . 52491 1 285 . 1 . 1 24 24 THR CG2 C 13 21.192 0.000 . 1 . . . . . 23 THR CG2 . 52491 1 286 . 1 . 1 24 24 THR N N 15 112.667 0.000 . 1 . . . . . 23 THR N . 52491 1 287 . 1 . 1 25 25 ALA H H 1 8.067 0.004 . 1 . . . . . 24 ALA H . 52491 1 288 . 1 . 1 25 25 ALA HA H 1 4.301 0.003 . 1 . . . . . 24 ALA HA . 52491 1 289 . 1 . 1 25 25 ALA HB1 H 1 1.485 0.001 . 1 . . . . . 24 ALA HB# . 52491 1 290 . 1 . 1 25 25 ALA HB2 H 1 1.485 0.001 . 1 . . . . . 24 ALA HB# . 52491 1 291 . 1 . 1 25 25 ALA HB3 H 1 1.485 0.001 . 1 . . . . . 24 ALA HB# . 52491 1 292 . 1 . 1 25 25 ALA CA C 13 53.430 0.000 . 1 . . . . . 24 ALA CA . 52491 1 293 . 1 . 1 25 25 ALA CB C 13 18.653 0.000 . 1 . . . . . 24 ALA CB . 52491 1 294 . 1 . 1 25 25 ALA N N 15 124.854 0.000 . 1 . . . . . 24 ALA N . 52491 1 295 . 1 . 1 26 26 ARG H H 1 7.939 0.002 . 1 . . . . . 25 ARG H . 52491 1 296 . 1 . 1 26 26 ARG HA H 1 4.323 0.002 . 1 . . . . . 25 ARG HA . 52491 1 297 . 1 . 1 26 26 ARG HB2 H 1 1.841 0.004 . 2 . . . . . 25 ARG HB2 . 52491 1 298 . 1 . 1 26 26 ARG HB3 H 1 1.967 0.003 . 2 . . . . . 25 ARG HB3 . 52491 1 299 . 1 . 1 26 26 ARG HG2 H 1 1.711 0.004 . 2 . . . . . 25 ARG HG2 . 52491 1 300 . 1 . 1 26 26 ARG HG3 H 1 1.765 0.003 . 2 . . . . . 25 ARG HG3 . 52491 1 301 . 1 . 1 26 26 ARG HD2 H 1 3.239 0.004 . 2 . . . . . 25 ARG HD2 . 52491 1 302 . 1 . 1 26 26 ARG HD3 H 1 3.239 0.004 . 2 . . . . . 25 ARG HD3 . 52491 1 303 . 1 . 1 26 26 ARG HE H 1 7.238 0.002 . 1 . . . . . 25 ARG HE . 52491 1 304 . 1 . 1 26 26 ARG CA C 13 55.988 0.000 . 1 . . . . . 25 ARG CA . 52491 1 305 . 1 . 1 26 26 ARG CB C 13 30.831 0.002 . 1 . . . . . 25 ARG CB . 52491 1 306 . 1 . 1 26 26 ARG CG C 13 27.133 0.004 . 1 . . . . . 25 ARG CG . 52491 1 307 . 1 . 1 26 26 ARG CD C 13 43.338 0.000 . 1 . . . . . 25 ARG CD . 52491 1 308 . 1 . 1 26 26 ARG N N 15 118.544 0.000 . 1 . . . . . 25 ARG N . 52491 1 309 . 1 . 1 26 26 ARG NE N 15 84.224 0.000 . 1 . . . . . 25 ARG NE . 52491 1 310 . 1 . 1 27 27 NH2 HN1 H 1 7.026 0.001 . 2 . . . . . 26 NH2 HN1 . 52491 1 311 . 1 . 1 27 27 NH2 HN2 H 1 7.371 0.001 . 2 . . . . . 26 NH2 HN2 . 52491 1 312 . 1 . 1 27 27 NH2 N N 15 106.248 0.007 . 1 . . . . . 26 NH2 N . 52491 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52491 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name chemicalshift_list_2 _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 $chem_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 9 '2D 1H-1H COSY' . . . 52491 2 10 '2D 1H-1H TOCSY' . . . 52491 2 11 '2D 1H-1H NOESY' . . . 52491 2 12 '2D 1H-13C HSQC aliphatic' . . . 52491 2 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 3 $software_3 . . 52491 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ACE H1 H 1 2.096 0.000 . 1 . . . . . 0 ACE H1 . 52491 2 2 . 1 . 1 1 1 ACE H2 H 1 2.096 0.000 . 1 . . . . . 0 ACE H2 . 52491 2 3 . 1 . 1 1 1 ACE H3 H 1 2.096 0.000 . 1 . . . . . 0 ACE H3 . 52491 2 4 . 1 . 1 1 1 ACE C C 13 24.312 0.000 . 1 . . . . . 0 ACE C . 52491 2 5 . 1 . 1 2 2 GLN HA H 1 4.299 0.002 . 1 . . . . . 1 GLN HA . 52491 2 6 . 1 . 1 2 2 GLN HB2 H 1 2.043 0.000 . 2 . . . . . 1 GLN HB2 . 52491 2 7 . 1 . 1 2 2 GLN HB3 H 1 2.121 0.000 . 2 . . . . . 1 GLN HB3 . 52491 2 8 . 1 . 1 2 2 GLN HG2 H 1 2.393 0.003 . 2 . . . . . 1 GLN HG2 . 52491 2 9 . 1 . 1 2 2 GLN HG3 H 1 2.393 0.003 . 2 . . . . . 1 GLN HG3 . 52491 2 10 . 1 . 1 2 2 GLN CA C 13 56.547 0.000 . 1 . . . . . 1 GLN CA . 52491 2 11 . 1 . 1 2 2 GLN CB C 13 29.520 0.007 . 1 . . . . . 1 GLN CB . 52491 2 12 . 1 . 1 2 2 GLN CG C 13 33.777 0.000 . 1 . . . . . 1 GLN CG . 52491 2 13 . 1 . 1 3 3 GLU HA H 1 4.254 0.001 . 1 . . . . . 2 GLU HA . 52491 2 14 . 1 . 1 3 3 GLU HB2 H 1 2.035 0.000 . 2 . . . . . 2 GLU HB2 . 52491 2 15 . 1 . 1 3 3 GLU HB3 H 1 2.095 0.000 . 2 . . . . . 2 GLU HB3 . 52491 2 16 . 1 . 1 3 3 GLU HG2 H 1 2.361 0.004 . 2 . . . . . 2 GLU HG2 . 52491 2 17 . 1 . 1 3 3 GLU HG3 H 1 2.361 0.004 . 2 . . . . . 2 GLU HG3 . 52491 2 18 . 1 . 1 3 3 GLU CA C 13 57.773 0.000 . 1 . . . . . 2 GLU CA . 52491 2 19 . 1 . 1 3 3 GLU CB C 13 29.608 0.005 . 1 . . . . . 2 GLU CB . 52491 2 20 . 1 . 1 3 3 GLU CG C 13 35.907 0.000 . 1 . . . . . 2 GLU CG . 52491 2 21 . 1 . 1 4 4 GLU HA H 1 4.232 0.003 . 1 . . . . . 3 GLU HA . 52491 2 22 . 1 . 1 4 4 GLU HB2 H 1 2.088 0.004 . 2 . . . . . 3 GLU HB2 . 52491 2 23 . 1 . 1 4 4 GLU HB3 H 1 2.088 0.004 . 2 . . . . . 3 GLU HB3 . 52491 2 24 . 1 . 1 4 4 GLU HG2 H 1 2.355 0.003 . 2 . . . . . 3 GLU HG2 . 52491 2 25 . 1 . 1 4 4 GLU HG3 H 1 2.355 0.003 . 2 . . . . . 3 GLU HG3 . 52491 2 26 . 1 . 1 4 4 GLU CA C 13 57.920 0.000 . 1 . . . . . 3 GLU CA . 52491 2 27 . 1 . 1 4 4 GLU CB C 13 29.622 0.000 . 1 . . . . . 3 GLU CB . 52491 2 28 . 1 . 1 4 4 GLU CG C 13 35.885 0.000 . 1 . . . . . 3 GLU CG . 52491 2 29 . 1 . 1 5 5 VAL HA H 1 3.970 0.004 . 1 . . . . . 4 VAL HA . 52491 2 30 . 1 . 1 5 5 VAL HB H 1 2.155 0.002 . 1 . . . . . 4 VAL HB . 52491 2 31 . 1 . 1 5 5 VAL HG11 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 2 32 . 1 . 1 5 5 VAL HG12 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 2 33 . 1 . 1 5 5 VAL HG13 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 2 34 . 1 . 1 5 5 VAL HG21 H 1 1.033 0.002 . 2 . . . . . 4 VAL QG2 . 52491 2 35 . 1 . 1 5 5 VAL HG22 H 1 1.033 0.002 . 2 . . . . . 4 VAL QG2 . 52491 2 36 . 1 . 1 5 5 VAL HG23 H 1 1.033 0.002 . 2 . . . . . 4 VAL QG2 . 52491 2 37 . 1 . 1 5 5 VAL CA C 13 64.156 0.000 . 1 . . . . . 4 VAL CA . 52491 2 38 . 1 . 1 5 5 VAL CB C 13 32.349 0.000 . 1 . . . . . 4 VAL CB . 52491 2 39 . 1 . 1 5 5 VAL CG1 C 13 20.811 0.000 . 1 . . . . . 4 VAL CG1 . 52491 2 40 . 1 . 1 5 5 VAL CG2 C 13 20.997 0.000 . 1 . . . . . 4 VAL CG2 . 52491 2 41 . 1 . 1 6 6 SER HA H 1 4.487 0.001 . 1 . . . . . 5 SER HA . 52491 2 42 . 1 . 1 6 6 SER HB2 H 1 4.006 0.004 . 2 . . . . . 5 SER HB2 . 52491 2 43 . 1 . 1 6 6 SER HB3 H 1 4.075 0.005 . 2 . . . . . 5 SER HB3 . 52491 2 44 . 1 . 1 6 6 SER CA C 13 59.700 0.000 . 1 . . . . . 5 SER CA . 52491 2 45 . 1 . 1 6 6 SER CB C 13 63.578 0.016 . 1 . . . . . 5 SER CB . 52491 2 46 . 1 . 1 7 7 VAL HA H 1 3.843 0.004 . 1 . . . . . 6 VAL HA . 52491 2 47 . 1 . 1 7 7 VAL HB H 1 2.213 0.003 . 1 . . . . . 6 VAL HB . 52491 2 48 . 1 . 1 7 7 VAL HG11 H 1 1.000 0.003 . 2 . . . . . 6 VAL QG1 . 52491 2 49 . 1 . 1 7 7 VAL HG12 H 1 1.000 0.003 . 2 . . . . . 6 VAL QG1 . 52491 2 50 . 1 . 1 7 7 VAL HG13 H 1 1.000 0.003 . 2 . . . . . 6 VAL QG1 . 52491 2 51 . 1 . 1 7 7 VAL HG21 H 1 1.076 0.001 . 2 . . . . . 6 VAL QG2 . 52491 2 52 . 1 . 1 7 7 VAL HG22 H 1 1.076 0.001 . 2 . . . . . 6 VAL QG2 . 52491 2 53 . 1 . 1 7 7 VAL HG23 H 1 1.076 0.001 . 2 . . . . . 6 VAL QG2 . 52491 2 54 . 1 . 1 7 7 VAL CA C 13 64.127 0.000 . 1 . . . . . 6 VAL CA . 52491 2 55 . 1 . 1 7 7 VAL CB C 13 31.832 0.000 . 1 . . . . . 6 VAL CB . 52491 2 56 . 1 . 1 7 7 VAL CG1 C 13 20.325 0.000 . 1 . . . . . 6 VAL CG1 . 52491 2 57 . 1 . 1 7 7 VAL CG2 C 13 21.454 0.000 . 1 . . . . . 6 VAL CG2 . 52491 2 58 . 1 . 1 8 8 ILE HA H 1 3.838 0.003 . 1 . . . . . 7 ILE HA . 52491 2 59 . 1 . 1 8 8 ILE HB H 1 1.932 0.004 . 1 . . . . . 7 ILE HB . 52491 2 60 . 1 . 1 8 8 ILE HG12 H 1 1.286 0.002 . 2 . . . . . 7 ILE HG12 . 52491 2 61 . 1 . 1 8 8 ILE HG13 H 1 1.636 0.004 . 2 . . . . . 7 ILE HG13 . 52491 2 62 . 1 . 1 8 8 ILE HG21 H 1 0.962 0.003 . 1 . . . . . 7 ILE QG2 . 52491 2 63 . 1 . 1 8 8 ILE HG22 H 1 0.962 0.003 . 1 . . . . . 7 ILE QG2 . 52491 2 64 . 1 . 1 8 8 ILE HG23 H 1 0.962 0.003 . 1 . . . . . 7 ILE QG2 . 52491 2 65 . 1 . 1 8 8 ILE HD11 H 1 0.877 0.003 . 1 . . . . . 7 ILE QD1 . 52491 2 66 . 1 . 1 8 8 ILE HD12 H 1 0.877 0.003 . 1 . . . . . 7 ILE QD1 . 52491 2 67 . 1 . 1 8 8 ILE HD13 H 1 0.877 0.003 . 1 . . . . . 7 ILE QD1 . 52491 2 68 . 1 . 1 8 8 ILE CA C 13 65.772 0.000 . 1 . . . . . 7 ILE CA . 52491 2 69 . 1 . 1 8 8 ILE CB C 13 37.446 0.000 . 1 . . . . . 7 ILE CB . 52491 2 70 . 1 . 1 8 8 ILE CG1 C 13 28.599 0.011 . 1 . . . . . 7 ILE CG1 . 52491 2 71 . 1 . 1 8 8 ILE CG2 C 13 17.015 0.000 . 1 . . . . . 7 ILE CG2 . 52491 2 72 . 1 . 1 8 8 ILE CD1 C 13 11.614 0.000 . 1 . . . . . 7 ILE CD1 . 52491 2 73 . 1 . 1 9 9 ASP HA H 1 4.395 0.004 . 1 . . . . . 8 ASP HA . 52491 2 74 . 1 . 1 9 9 ASP HB2 H 1 2.838 0.002 . 2 . . . . . 8 ASP HB2 . 52491 2 75 . 1 . 1 9 9 ASP HB3 H 1 2.673 0.003 . 2 . . . . . 8 ASP HB3 . 52491 2 76 . 1 . 1 9 9 ASP CA C 13 57.703 0.000 . 1 . . . . . 8 ASP CA . 52491 2 77 . 1 . 1 9 9 ASP CB C 13 40.942 0.026 . 1 . . . . . 8 ASP CB . 52491 2 78 . 1 . 1 10 10 ALA HA H 1 4.163 0.003 . 1 . . . . . 9 ALA HA . 52491 2 79 . 1 . 1 10 10 ALA HB1 H 1 1.573 0.002 . 1 . . . . . 9 ALA HB# . 52491 2 80 . 1 . 1 10 10 ALA HB2 H 1 1.573 0.002 . 1 . . . . . 9 ALA HB# . 52491 2 81 . 1 . 1 10 10 ALA HB3 H 1 1.573 0.002 . 1 . . . . . 9 ALA HB# . 52491 2 82 . 1 . 1 10 10 ALA CA C 13 55.037 0.000 . 1 . . . . . 9 ALA CA . 52491 2 83 . 1 . 1 10 10 ALA CB C 13 17.700 0.000 . 1 . . . . . 9 ALA CB . 52491 2 84 . 1 . 1 11 11 LEU HA H 1 4.211 0.004 . 1 . . . . . 10 LEU HA . 52491 2 85 . 1 . 1 11 11 LEU HB2 H 1 1.780 0.005 . 2 . . . . . 10 LEU HB2 . 52491 2 86 . 1 . 1 11 11 LEU HB3 H 1 1.891 0.006 . 2 . . . . . 10 LEU HB3 . 52491 2 87 . 1 . 1 11 11 LEU HG H 1 1.824 0.006 . 1 . . . . . 10 LEU HG . 52491 2 88 . 1 . 1 11 11 LEU HD11 H 1 0.914 0.005 . 2 . . . . . 10 LEU QD1 . 52491 2 89 . 1 . 1 11 11 LEU HD12 H 1 0.914 0.005 . 2 . . . . . 10 LEU QD1 . 52491 2 90 . 1 . 1 11 11 LEU HD13 H 1 0.914 0.005 . 2 . . . . . 10 LEU QD1 . 52491 2 91 . 1 . 1 11 11 LEU HD21 H 1 0.942 0.002 . 2 . . . . . 10 LEU QD2 . 52491 2 92 . 1 . 1 11 11 LEU HD22 H 1 0.942 0.002 . 2 . . . . . 10 LEU QD2 . 52491 2 93 . 1 . 1 11 11 LEU HD23 H 1 0.942 0.002 . 2 . . . . . 10 LEU QD2 . 52491 2 94 . 1 . 1 11 11 LEU CA C 13 58.099 0.000 . 1 . . . . . 10 LEU CA . 52491 2 95 . 1 . 1 11 11 LEU CB C 13 41.877 0.014 . 1 . . . . . 10 LEU CB . 52491 2 96 . 1 . 1 11 11 LEU CG C 13 26.858 0.000 . 1 . . . . . 10 LEU CG . 52491 2 97 . 1 . 1 11 11 LEU CD1 C 13 23.383 0.000 . 1 . . . . . 10 LEU CD1 . 52491 2 98 . 1 . 1 11 11 LEU CD2 C 13 24.460 0.000 . 1 . . . . . 10 LEU CD2 . 52491 2 99 . 1 . 1 12 12 LEU HA H 1 4.138 0.004 . 1 . . . . . 11 LEU HA . 52491 2 100 . 1 . 1 12 12 LEU HB2 H 1 1.489 0.002 . 2 . . . . . 11 LEU HB2 . 52491 2 101 . 1 . 1 12 12 LEU HB3 H 1 1.973 0.002 . 2 . . . . . 11 LEU HB3 . 52491 2 102 . 1 . 1 12 12 LEU HG H 1 1.951 0.000 . 1 . . . . . 11 LEU HG . 52491 2 103 . 1 . 1 12 12 LEU HD11 H 1 0.877 0.003 . 2 . . . . . 11 LEU QD1 . 52491 2 104 . 1 . 1 12 12 LEU HD12 H 1 0.877 0.003 . 2 . . . . . 11 LEU QD1 . 52491 2 105 . 1 . 1 12 12 LEU HD13 H 1 0.877 0.003 . 2 . . . . . 11 LEU QD1 . 52491 2 106 . 1 . 1 12 12 LEU HD21 H 1 0.921 0.005 . 2 . . . . . 11 LEU QD2 . 52491 2 107 . 1 . 1 12 12 LEU HD22 H 1 0.921 0.005 . 2 . . . . . 11 LEU QD2 . 52491 2 108 . 1 . 1 12 12 LEU HD23 H 1 0.921 0.005 . 2 . . . . . 11 LEU QD2 . 52491 2 109 . 1 . 1 12 12 LEU CA C 13 57.556 0.000 . 1 . . . . . 11 LEU CA . 52491 2 110 . 1 . 1 12 12 LEU CB C 13 41.455 0.014 . 1 . . . . . 11 LEU CB . 52491 2 111 . 1 . 1 12 12 LEU CG C 13 26.854 0.000 . 1 . . . . . 11 LEU CG . 52491 2 112 . 1 . 1 12 12 LEU CD1 C 13 21.997 0.000 . 1 . . . . . 11 LEU CD1 . 52491 2 113 . 1 . 1 12 12 LEU CD2 C 13 24.990 0.000 . 1 . . . . . 11 LEU CD2 . 52491 2 114 . 1 . 1 13 13 ALA HA H 1 4.125 0.002 . 1 . . . . . 12 ALA HA . 52491 2 115 . 1 . 1 13 13 ALA HB1 H 1 1.590 0.007 . 1 . . . . . 12 ALA HB# . 52491 2 116 . 1 . 1 13 13 ALA HB2 H 1 1.590 0.007 . 1 . . . . . 12 ALA HB# . 52491 2 117 . 1 . 1 13 13 ALA HB3 H 1 1.590 0.007 . 1 . . . . . 12 ALA HB# . 52491 2 118 . 1 . 1 13 13 ALA CA C 13 55.337 0.000 . 1 . . . . . 12 ALA CA . 52491 2 119 . 1 . 1 13 13 ALA CB C 13 17.815 0.000 . 1 . . . . . 12 ALA CB . 52491 2 120 . 1 . 1 14 14 ASP HA H 1 4.584 0.002 . 1 . . . . . 13 ASP HA . 52491 2 121 . 1 . 1 14 14 ASP HB2 H 1 2.922 0.004 . 2 . . . . . 13 ASP HB2 . 52491 2 122 . 1 . 1 14 14 ASP HB3 H 1 2.780 0.004 . 2 . . . . . 13 ASP HB3 . 52491 2 123 . 1 . 1 14 14 ASP CA C 13 57.473 0.000 . 1 . . . . . 13 ASP CA . 52491 2 124 . 1 . 1 14 14 ASP CB C 13 40.762 0.003 . 1 . . . . . 13 ASP CB . 52491 2 125 . 1 . 1 15 15 ILE HA H 1 3.765 0.005 . 1 . . . . . 14 ILE HA . 52491 2 126 . 1 . 1 15 15 ILE HB H 1 2.042 0.002 . 1 . . . . . 14 ILE HB . 52491 2 127 . 1 . 1 15 15 ILE HG12 H 1 1.137 0.004 . 2 . . . . . 14 ILE HG12 . 52491 2 128 . 1 . 1 15 15 ILE HG13 H 1 1.865 0.003 . 2 . . . . . 14 ILE HG13 . 52491 2 129 . 1 . 1 15 15 ILE HG21 H 1 0.913 0.001 . 1 . . . . . 14 ILE QG2 . 52491 2 130 . 1 . 1 15 15 ILE HG22 H 1 0.913 0.001 . 1 . . . . . 14 ILE QG2 . 52491 2 131 . 1 . 1 15 15 ILE HG23 H 1 0.913 0.001 . 1 . . . . . 14 ILE QG2 . 52491 2 132 . 1 . 1 15 15 ILE HD11 H 1 0.885 0.006 . 1 . . . . . 14 ILE QD1 . 52491 2 133 . 1 . 1 15 15 ILE HD12 H 1 0.885 0.006 . 1 . . . . . 14 ILE QD1 . 52491 2 134 . 1 . 1 15 15 ILE HD13 H 1 0.885 0.006 . 1 . . . . . 14 ILE QD1 . 52491 2 135 . 1 . 1 15 15 ILE CA C 13 65.119 0.000 . 1 . . . . . 14 ILE CA . 52491 2 136 . 1 . 1 15 15 ILE CB C 13 38.061 0.000 . 1 . . . . . 14 ILE CB . 52491 2 137 . 1 . 1 15 15 ILE CG1 C 13 28.971 0.008 . 1 . . . . . 14 ILE CG1 . 52491 2 138 . 1 . 1 15 15 ILE CG2 C 13 16.705 0.000 . 1 . . . . . 14 ILE CG2 . 52491 2 139 . 1 . 1 15 15 ILE CD1 C 13 12.596 0.000 . 1 . . . . . 14 ILE CD1 . 52491 2 140 . 1 . 1 16 16 ARG HA H 1 4.060 0.003 . 1 . . . . . 15 ARG HA . 52491 2 141 . 1 . 1 16 16 ARG HB2 H 1 1.966 0.002 . 2 . . . . . 15 ARG HB2 . 52491 2 142 . 1 . 1 16 16 ARG HB3 H 1 2.018 0.009 . 2 . . . . . 15 ARG HB3 . 52491 2 143 . 1 . 1 16 16 ARG HG2 H 1 1.649 0.002 . 2 . . . . . 15 ARG HG2 . 52491 2 144 . 1 . 1 16 16 ARG HG3 H 1 1.962 0.000 . 2 . . . . . 15 ARG HG3 . 52491 2 145 . 1 . 1 16 16 ARG HD2 H 1 3.225 0.001 . 2 . . . . . 15 ARG HD2 . 52491 2 146 . 1 . 1 16 16 ARG HD3 H 1 3.225 0.001 . 2 . . . . . 15 ARG HD3 . 52491 2 147 . 1 . 1 16 16 ARG CA C 13 59.975 0.000 . 1 . . . . . 15 ARG CA . 52491 2 148 . 1 . 1 16 16 ARG CB C 13 30.151 0.021 . 1 . . . . . 15 ARG CB . 52491 2 149 . 1 . 1 16 16 ARG CG C 13 27.959 0.032 . 1 . . . . . 15 ARG CG . 52491 2 150 . 1 . 1 16 16 ARG CD C 13 43.334 0.000 . 1 . . . . . 15 ARG CD . 52491 2 151 . 1 . 1 17 17 LYS HA H 1 4.140 0.006 . 1 . . . . . 16 LYS HA . 52491 2 152 . 1 . 1 17 17 LYS HB2 H 1 2.036 0.004 . 2 . . . . . 16 LYS HB2 . 52491 2 153 . 1 . 1 17 17 LYS HB3 H 1 2.036 0.004 . 2 . . . . . 16 LYS HB3 . 52491 2 154 . 1 . 1 17 17 LYS HG2 H 1 1.488 0.003 . 2 . . . . . 16 LYS HG2 . 52491 2 155 . 1 . 1 17 17 LYS HG3 H 1 1.676 0.000 . 2 . . . . . 16 LYS HG3 . 52491 2 156 . 1 . 1 17 17 LYS HD2 H 1 1.784 0.001 . 2 . . . . . 16 LYS HD2 . 52491 2 157 . 1 . 1 17 17 LYS HD3 H 1 1.784 0.001 . 2 . . . . . 16 LYS HD3 . 52491 2 158 . 1 . 1 17 17 LYS HE2 H 1 2.987 0.003 . 2 . . . . . 16 LYS HE2 . 52491 2 159 . 1 . 1 17 17 LYS HE3 H 1 2.987 0.003 . 2 . . . . . 16 LYS HE3 . 52491 2 160 . 1 . 1 17 17 LYS CA C 13 59.492 0.000 . 1 . . . . . 16 LYS CA . 52491 2 161 . 1 . 1 17 17 LYS CB C 13 32.375 0.000 . 1 . . . . . 16 LYS CB . 52491 2 162 . 1 . 1 17 17 LYS CG C 13 24.993 0.021 . 1 . . . . . 16 LYS CG . 52491 2 163 . 1 . 1 17 17 LYS CD C 13 29.414 0.000 . 1 . . . . . 16 LYS CD . 52491 2 164 . 1 . 1 17 17 LYS CE C 13 41.876 0.000 . 1 . . . . . 16 LYS CE . 52491 2 165 . 1 . 1 18 18 GLY HA2 H 1 3.853 0.000 . 2 . . . . . 17 GLY HA2 . 52491 2 166 . 1 . 1 18 18 GLY HA3 H 1 3.964 0.000 . 2 . . . . . 17 GLY HA3 . 52491 2 167 . 1 . 1 18 18 GLY CA C 13 46.958 0.011 . 1 . . . . . 17 GLY CA . 52491 2 168 . 1 . 1 19 19 PHE HA H 1 4.378 0.004 . 1 . . . . . 18 PHE HA . 52491 2 169 . 1 . 1 19 19 PHE HB2 H 1 3.264 0.003 . 2 . . . . . 18 PHE HB2 . 52491 2 170 . 1 . 1 19 19 PHE HB3 H 1 3.264 0.003 . 2 . . . . . 18 PHE HB3 . 52491 2 171 . 1 . 1 19 19 PHE HD1 H 1 7.308 0.001 . 1 . . . . . 18 PHE HD1 . 52491 2 172 . 1 . 1 19 19 PHE HD2 H 1 7.308 0.001 . 1 . . . . . 18 PHE HD2 . 52491 2 173 . 1 . 1 19 19 PHE HZ H 1 7.283 0.000 . 1 . . . . . 18 PHE HZ . 52491 2 174 . 1 . 1 19 19 PHE CA C 13 60.802 0.000 . 1 . . . . . 18 PHE CA . 52491 2 175 . 1 . 1 19 19 PHE CB C 13 38.781 0.000 . 1 . . . . . 18 PHE CB . 52491 2 176 . 1 . 1 20 20 GLN HA H 1 4.089 0.003 . 1 . . . . . 19 GLN HA . 52491 2 177 . 1 . 1 20 20 GLN HB2 H 1 2.249 0.003 . 2 . . . . . 19 GLN HB2 . 52491 2 178 . 1 . 1 20 20 GLN HB3 H 1 2.318 0.004 . 2 . . . . . 19 GLN HB3 . 52491 2 179 . 1 . 1 20 20 GLN HG2 H 1 2.544 0.003 . 2 . . . . . 19 GLN HG2 . 52491 2 180 . 1 . 1 20 20 GLN HG3 H 1 2.474 0.003 . 2 . . . . . 19 GLN HG3 . 52491 2 181 . 1 . 1 20 20 GLN CA C 13 58.527 0.000 . 1 . . . . . 19 GLN CA . 52491 2 182 . 1 . 1 20 20 GLN CB C 13 28.395 0.001 . 1 . . . . . 19 GLN CB . 52491 2 183 . 1 . 1 20 20 GLN CG C 13 33.677 0.009 . 1 . . . . . 19 GLN CG . 52491 2 184 . 1 . 1 21 21 LEU HA H 1 4.177 0.005 . 1 . . . . . 20 LEU HA . 52491 2 185 . 1 . 1 21 21 LEU HB2 H 1 1.668 0.000 . 2 . . . . . 20 LEU HB2 . 52491 2 186 . 1 . 1 21 21 LEU HB3 H 1 1.901 0.000 . 2 . . . . . 20 LEU HB3 . 52491 2 187 . 1 . 1 21 21 LEU HG H 1 1.791 0.000 . 1 . . . . . 20 LEU HG . 52491 2 188 . 1 . 1 21 21 LEU HD11 H 1 0.913 0.002 . 2 . . . . . 20 LEU QD1 . 52491 2 189 . 1 . 1 21 21 LEU HD12 H 1 0.913 0.002 . 2 . . . . . 20 LEU QD1 . 52491 2 190 . 1 . 1 21 21 LEU HD13 H 1 0.913 0.002 . 2 . . . . . 20 LEU QD1 . 52491 2 191 . 1 . 1 21 21 LEU HD21 H 1 0.937 0.005 . 2 . . . . . 20 LEU QD2 . 52491 2 192 . 1 . 1 21 21 LEU HD22 H 1 0.937 0.005 . 2 . . . . . 20 LEU QD2 . 52491 2 193 . 1 . 1 21 21 LEU HD23 H 1 0.937 0.005 . 2 . . . . . 20 LEU QD2 . 52491 2 194 . 1 . 1 21 21 LEU CA C 13 57.956 0.000 . 1 . . . . . 20 LEU CA . 52491 2 195 . 1 . 1 21 21 LEU CB C 13 41.872 0.017 . 1 . . . . . 20 LEU CB . 52491 2 196 . 1 . 1 21 21 LEU CG C 13 26.908 0.000 . 1 . . . . . 20 LEU CG . 52491 2 197 . 1 . 1 21 21 LEU CD1 C 13 23.044 0.000 . 1 . . . . . 20 LEU CD1 . 52491 2 198 . 1 . 1 21 21 LEU CD2 C 13 24.010 0.000 . 1 . . . . . 20 LEU CD2 . 52491 2 199 . 1 . 1 22 22 ARG HA H 1 4.119 0.002 . 1 . . . . . 21 ARG HA . 52491 2 200 . 1 . 1 22 22 ARG HB2 H 1 1.917 0.003 . 2 . . . . . 21 ARG HB2 . 52491 2 201 . 1 . 1 22 22 ARG HB3 H 1 1.917 0.003 . 2 . . . . . 21 ARG HB3 . 52491 2 202 . 1 . 1 22 22 ARG HG2 H 1 1.656 0.001 . 2 . . . . . 21 ARG HG2 . 52491 2 203 . 1 . 1 22 22 ARG HG3 H 1 1.847 0.003 . 2 . . . . . 21 ARG HG3 . 52491 2 204 . 1 . 1 22 22 ARG HD2 H 1 3.161 0.003 . 2 . . . . . 21 ARG HD2 . 52491 2 205 . 1 . 1 22 22 ARG HD3 H 1 3.161 0.003 . 2 . . . . . 21 ARG HD3 . 52491 2 206 . 1 . 1 22 22 ARG CA C 13 58.411 0.000 . 1 . . . . . 21 ARG CA . 52491 2 207 . 1 . 1 22 22 ARG CB C 13 30.036 0.000 . 1 . . . . . 21 ARG CB . 52491 2 208 . 1 . 1 22 22 ARG CG C 13 27.681 0.002 . 1 . . . . . 21 ARG CG . 52491 2 209 . 1 . 1 22 22 ARG CD C 13 43.172 0.000 . 1 . . . . . 21 ARG CD . 52491 2 210 . 1 . 1 23 23 LYS HA H 1 4.169 0.010 . 1 . . . . . 22 LYS HA . 52491 2 211 . 1 . 1 23 23 LYS HB2 H 1 1.851 0.000 . 2 . . . . . 22 LYS HB2 . 52491 2 212 . 1 . 1 23 23 LYS HB3 H 1 1.895 0.008 . 2 . . . . . 22 LYS HB3 . 52491 2 213 . 1 . 1 23 23 LYS HG2 H 1 1.436 0.003 . 2 . . . . . 22 LYS HG2 . 52491 2 214 . 1 . 1 23 23 LYS HG3 H 1 1.493 0.004 . 2 . . . . . 22 LYS HG3 . 52491 2 215 . 1 . 1 23 23 LYS HD2 H 1 1.680 0.006 . 2 . . . . . 22 LYS HD2 . 52491 2 216 . 1 . 1 23 23 LYS HD3 H 1 1.680 0.006 . 2 . . . . . 22 LYS HD3 . 52491 2 217 . 1 . 1 23 23 LYS HE2 H 1 2.972 0.000 . 2 . . . . . 22 LYS HE2 . 52491 2 218 . 1 . 1 23 23 LYS HE3 H 1 2.972 0.000 . 2 . . . . . 22 LYS HE3 . 52491 2 219 . 1 . 1 23 23 LYS CA C 13 57.450 0.000 . 1 . . . . . 22 LYS CA . 52491 2 220 . 1 . 1 23 23 LYS CB C 13 32.454 0.002 . 1 . . . . . 22 LYS CB . 52491 2 221 . 1 . 1 23 23 LYS CG C 13 24.790 0.002 . 1 . . . . . 22 LYS CG . 52491 2 222 . 1 . 1 23 23 LYS CD C 13 29.030 0.000 . 1 . . . . . 22 LYS CD . 52491 2 223 . 1 . 1 23 23 LYS CE C 13 41.891 0.000 . 1 . . . . . 22 LYS CE . 52491 2 224 . 1 . 1 24 24 THR HA H 1 4.246 0.002 . 1 . . . . . 23 THR HA . 52491 2 225 . 1 . 1 24 24 THR HB H 1 4.347 0.003 . 1 . . . . . 23 THR HB . 52491 2 226 . 1 . 1 24 24 THR HG21 H 1 1.292 0.003 . 1 . . . . . 23 THR QG2 . 52491 2 227 . 1 . 1 24 24 THR HG22 H 1 1.292 0.003 . 1 . . . . . 23 THR QG2 . 52491 2 228 . 1 . 1 24 24 THR HG23 H 1 1.292 0.003 . 1 . . . . . 23 THR QG2 . 52491 2 229 . 1 . 1 24 24 THR CA C 13 63.373 0.000 . 1 . . . . . 23 THR CA . 52491 2 230 . 1 . 1 24 24 THR CB C 13 69.736 0.000 . 1 . . . . . 23 THR CB . 52491 2 231 . 1 . 1 24 24 THR CG2 C 13 21.096 0.000 . 1 . . . . . 23 THR CG2 . 52491 2 232 . 1 . 1 25 25 ALA HA H 1 4.297 0.004 . 1 . . . . . 24 ALA HA . 52491 2 233 . 1 . 1 25 25 ALA HB1 H 1 1.484 0.002 . 1 . . . . . 24 ALA HB# . 52491 2 234 . 1 . 1 25 25 ALA HB2 H 1 1.484 0.002 . 1 . . . . . 24 ALA HB# . 52491 2 235 . 1 . 1 25 25 ALA HB3 H 1 1.484 0.002 . 1 . . . . . 24 ALA HB# . 52491 2 236 . 1 . 1 25 25 ALA CA C 13 53.307 0.000 . 1 . . . . . 24 ALA CA . 52491 2 237 . 1 . 1 25 25 ALA CB C 13 18.553 0.000 . 1 . . . . . 24 ALA CB . 52491 2 238 . 1 . 1 26 26 ARG HA H 1 4.310 0.002 . 1 . . . . . 25 ARG HA . 52491 2 239 . 1 . 1 26 26 ARG HB2 H 1 1.841 0.004 . 2 . . . . . 25 ARG HB2 . 52491 2 240 . 1 . 1 26 26 ARG HB3 H 1 1.960 0.007 . 2 . . . . . 25 ARG HB3 . 52491 2 241 . 1 . 1 26 26 ARG HG2 H 1 1.707 0.004 . 2 . . . . . 25 ARG HG2 . 52491 2 242 . 1 . 1 26 26 ARG HG3 H 1 1.763 0.004 . 2 . . . . . 25 ARG HG3 . 52491 2 243 . 1 . 1 26 26 ARG HD2 H 1 3.236 0.004 . 2 . . . . . 25 ARG HD2 . 52491 2 244 . 1 . 1 26 26 ARG HD3 H 1 3.236 0.004 . 2 . . . . . 25 ARG HD3 . 52491 2 245 . 1 . 1 26 26 ARG CA C 13 55.858 0.000 . 1 . . . . . 25 ARG CA . 52491 2 246 . 1 . 1 26 26 ARG CB C 13 30.727 0.003 . 1 . . . . . 25 ARG CB . 52491 2 247 . 1 . 1 26 26 ARG CG C 13 27.076 0.028 . 1 . . . . . 25 ARG CG . 52491 2 248 . 1 . 1 26 26 ARG CD C 13 43.150 0.000 . 1 . . . . . 25 ARG CD . 52491 2 stop_ save_