data_52961 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52961 _Entry.Title ; 1H and 13C chemical shifts for a peptide encompassing residues 967-991 of the human formin INF2 in aqueous solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-10 _Entry.Accession_date 2025-03-10 _Entry.Last_release_date 2025-03-10 _Entry.Original_release_date 2025-03-10 _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 52961 2 Paula Morales . . . 0000-0002-6209-8600 52961 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52961 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 52961 '1H chemical shifts' 188 52961 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 . . 2025-10-02 . original BMRB . 52961 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52491 'Peptide encompassing residues 967-991 of the human formin INF2 in 30% TFE' 52961 PDB 9G7T 'NMR structure of Peptide encompassing residues 967-991 of the human formin INF2 in 30% TFE' 52961 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52961 _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 Leticia Labat-de-Hoz . . . . 52961 1 2 Laura Fernandez-Martin . . . . 52961 1 3 Paula Morales . . . . 52961 1 4 Isabel Correas . . . . 52961 1 5 'M. Angeles' Jimenez . . . . 52961 1 6 'Miguel A.' Alonso . . . . 52961 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'formins, INF2, peptide model' 52961 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52961 _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 . . . 52961 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52961 _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 28 _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 . 52961 1 2 1 GLN . 52961 1 3 2 GLU . 52961 1 4 3 GLU . 52961 1 5 4 VAL . 52961 1 6 5 SER . 52961 1 7 6 VAL . 52961 1 8 7 ILE . 52961 1 9 8 ASP . 52961 1 10 9 ALA . 52961 1 11 10 LEU . 52961 1 12 11 LEU . 52961 1 13 12 ALA . 52961 1 14 13 ASP . 52961 1 15 14 ILE . 52961 1 16 15 ARG . 52961 1 17 16 LYS . 52961 1 18 17 GLY . 52961 1 19 18 PHE . 52961 1 20 19 GLN . 52961 1 21 20 LEU . 52961 1 22 21 ARG . 52961 1 23 22 LYS . 52961 1 24 23 THR . 52961 1 25 24 ALA . 52961 1 26 25 ARG . 52961 1 27 26 NH2 . 52961 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 52961 1 . GLN 2 2 52961 1 . GLU 3 3 52961 1 . GLU 4 4 52961 1 . VAL 5 5 52961 1 . SER 6 6 52961 1 . VAL 7 7 52961 1 . ILE 8 8 52961 1 . ASP 9 9 52961 1 . ALA 10 10 52961 1 . LEU 11 11 52961 1 . LEU 12 12 52961 1 . ALA 13 13 52961 1 . ASP 14 14 52961 1 . ILE 15 15 52961 1 . ARG 16 16 52961 1 . LYS 17 17 52961 1 . GLY 18 18 52961 1 . PHE 19 19 52961 1 . GLN 20 20 52961 1 . LEU 21 21 52961 1 . ARG 22 22 52961 1 . LYS 23 23 52961 1 . THR 24 24 52961 1 . ALA 25 25 52961 1 . ARG 26 26 52961 1 . NH2 27 27 52961 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 52961 _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' 52961 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 52961 _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' . . . . . . . . . . . . . . . . 52961 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 52961 _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 52961 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 52961 ACE CC=O SMILES_CANONICAL CACTVS 3.341 52961 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52961 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 52961 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 52961 ACE O=CC SMILES ACDLabs 10.04 52961 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 52961 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52961 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 . 52961 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 52961 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 52961 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 52961 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 52961 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 52961 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 52961 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 . 52961 ACE 2 . SING C CH3 N N 2 . 52961 ACE 3 . SING C H N N 3 . 52961 ACE 4 . SING CH3 H1 N N 4 . 52961 ACE 5 . SING CH3 H2 N N 5 . 52961 ACE 6 . SING CH3 H3 N N 6 . 52961 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 52961 _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 52961 NH2 N SMILES ACDLabs 10.04 52961 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 52961 NH2 [NH2] SMILES CACTVS 3.341 52961 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 52961 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 52961 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52961 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 52961 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 . 52961 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 52961 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 52961 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 . 52961 NH2 2 . SING N HN2 N N 2 . 52961 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52961 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAD 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 52961 1 2 H20 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 52961 1 3 D2O '[U, 2H]' . . . . . . 10 . . '% v/v' . . . . 52961 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 52961 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52961 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAD 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 52961 2 2 D2O '[U, 2H]' . . . . . . 100 . . '% v/v' . . . . 52961 2 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 52961 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 52961 _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 52961 1 pH 5.5 . pH 52961 1 pressure 1 . atm 52961 1 temperature 298 . K 52961 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52961 _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 . 52961 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52961 _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 . 52961 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52961 _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' . 52961 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 52961 _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 52961 _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 . . . . . . . . . . . . . . . . . 52961 1 2 '2D 1H-1H COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 1 3 '2D 1H-1H TOCSY' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 1 5 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 1 6 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 1 7 '1D 1H' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 1 8 '2D 1H-1H COSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 1 9 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 1 10 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 1 11 '2D 1H-13C HSQC aliphatic' no . no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52961 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 52961 _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 . . . . . 52961 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52961 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 52961 _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' . . . 52961 1 3 '2D 1H-1H TOCSY' . . . 52961 1 4 '2D 1H-1H NOESY' . . . 52961 1 5 '2D 1H-13C HSQC aliphatic' . . . 52961 1 6 '2D 1H-13C HSQC aromatic' . . . 52961 1 8 '2D 1H-1H COSY' . . . 52961 1 9 '2D 1H-1H TOCSY' . . . 52961 1 10 '2D 1H-1H NOESY' . . . 52961 1 11 '2D 1H-13C HSQC aliphatic' . . . 52961 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 . . 52961 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 Q1 . 52961 1 2 . 1 . 1 1 1 ACE H2 H 1 2.112 0.000 . 1 . . . . . 0 ACE Q1 . 52961 1 3 . 1 . 1 1 1 ACE H3 H 1 2.112 0.000 . 1 . . . . . 0 ACE Q1 . 52961 1 4 . 1 . 1 1 1 ACE C1 C 13 24.525 0.077 . 1 . . . . . 0 ACE C1 . 52961 1 5 . 1 . 1 2 2 GLN H H 1 8.350 0.003 . 1 . . . . . 1 GLN H . 52961 1 6 . 1 . 1 2 2 GLN HA H 1 4.286 0.006 . 1 . . . . . 1 GLN HA . 52961 1 7 . 1 . 1 2 2 GLN HB2 H 1 1.977 0.003 . 2 . . . . . 1 GLN HB2 . 52961 1 8 . 1 . 1 2 2 GLN HB3 H 1 2.085 0.002 . 2 . . . . . 1 GLN HB3 . 52961 1 9 . 1 . 1 2 2 GLN HG2 H 1 2.366 0.002 . 2 . . . . . 1 GLN HG2 . 52961 1 10 . 1 . 1 2 2 GLN HG3 H 1 2.366 0.002 . 2 . . . . . 1 GLN HG3 . 52961 1 11 . 1 . 1 2 2 GLN HE21 H 1 6.858 0.001 . 2 . . . . . 1 GLN HE21 . 52961 1 12 . 1 . 1 2 2 GLN HE22 H 1 7.599 0.000 . 2 . . . . . 1 GLN HE22 . 52961 1 13 . 1 . 1 2 2 GLN CB C 13 29.537 0.075 . 1 . . . . . 1 GLN CB . 52961 1 14 . 1 . 1 2 2 GLN CG C 13 33.856 0.075 . 1 . . . . . 1 GLN CG . 52961 1 15 . 1 . 1 3 3 GLU H H 1 8.624 0.002 . 1 . . . . . 2 GLU H . 52961 1 16 . 1 . 1 3 3 GLU HA H 1 4.276 0.006 . 1 . . . . . 2 GLU HA . 52961 1 17 . 1 . 1 3 3 GLU HB2 H 1 1.954 0.006 . 2 . . . . . 2 GLU HB2 . 52961 1 18 . 1 . 1 3 3 GLU HB3 H 1 2.050 0.004 . 2 . . . . . 2 GLU HB3 . 52961 1 19 . 1 . 1 3 3 GLU HG2 H 1 2.288 0.003 . 2 . . . . . 2 GLU HG2 . 52961 1 20 . 1 . 1 3 3 GLU HG3 H 1 2.288 0.003 . 2 . . . . . 2 GLU HG3 . 52961 1 21 . 1 . 1 3 3 GLU CB C 13 30.097 0.096 . 1 . . . . . 2 GLU CB . 52961 1 22 . 1 . 1 3 3 GLU CG C 13 36.106 0.062 . 1 . . . . . 2 GLU CG . 52961 1 23 . 1 . 1 4 4 GLU H H 1 8.527 0.002 . 1 . . . . . 3 GLU H . 52961 1 24 . 1 . 1 4 4 GLU HA H 1 4.276 0.003 . 1 . . . . . 3 GLU HA . 52961 1 25 . 1 . 1 4 4 GLU HB2 H 1 1.963 0.010 . 2 . . . . . 3 GLU HB2 . 52961 1 26 . 1 . 1 4 4 GLU HB3 H 1 2.043 0.004 . 2 . . . . . 3 GLU HB3 . 52961 1 27 . 1 . 1 4 4 GLU HG2 H 1 2.286 0.007 . 2 . . . . . 3 GLU HG2 . 52961 1 28 . 1 . 1 4 4 GLU HG3 H 1 2.286 0.007 . 2 . . . . . 3 GLU HG3 . 52961 1 29 . 1 . 1 4 4 GLU CB C 13 30.022 0.000 . 1 . . . . . 3 GLU CB . 52961 1 30 . 1 . 1 4 4 GLU CG C 13 36.117 0.072 . 1 . . . . . 3 GLU CG . 52961 1 31 . 1 . 1 5 5 VAL H H 1 8.200 0.001 . 1 . . . . . 4 VAL H . 52961 1 32 . 1 . 1 5 5 VAL HA H 1 4.032 0.006 . 1 . . . . . 4 VAL HA . 52961 1 33 . 1 . 1 5 5 VAL HB H 1 2.099 0.012 . 1 . . . . . 4 VAL HB . 52961 1 34 . 1 . 1 5 5 VAL HG11 H 1 0.942 0.005 . 2 . . . . . 4 VAL QG1 . 52961 1 35 . 1 . 1 5 5 VAL HG12 H 1 0.942 0.005 . 2 . . . . . 4 VAL QG1 . 52961 1 36 . 1 . 1 5 5 VAL HG13 H 1 0.942 0.005 . 2 . . . . . 4 VAL QG1 . 52961 1 37 . 1 . 1 5 5 VAL HG21 H 1 0.968 0.005 . 2 . . . . . 4 VAL QG2 . 52961 1 38 . 1 . 1 5 5 VAL HG22 H 1 0.968 0.005 . 2 . . . . . 4 VAL QG2 . 52961 1 39 . 1 . 1 5 5 VAL HG23 H 1 0.968 0.005 . 2 . . . . . 4 VAL QG2 . 52961 1 40 . 1 . 1 5 5 VAL CB C 13 32.377 0.093 . 1 . . . . . 4 VAL CB . 52961 1 41 . 1 . 1 5 5 VAL CG1 C 13 21.142 0.047 . 1 . . . . . 4 VAL CG1 . 52961 1 42 . 1 . 1 5 5 VAL CG2 C 13 21.008 0.003 . 1 . . . . . 4 VAL CG2 . 52961 1 43 . 1 . 1 6 6 SER H H 1 8.461 0.001 . 1 . . . . . 5 SER H . 52961 1 44 . 1 . 1 6 6 SER HA H 1 4.477 0.004 . 1 . . . . . 5 SER HA . 52961 1 45 . 1 . 1 6 6 SER HB2 H 1 3.916 0.006 . 2 . . . . . 5 SER HB2 . 52961 1 46 . 1 . 1 6 6 SER HB3 H 1 3.962 0.008 . 2 . . . . . 5 SER HB3 . 52961 1 47 . 1 . 1 6 6 SER CA C 13 58.754 0.000 . 1 . . . . . 5 SER CA . 52961 1 48 . 1 . 1 6 6 SER CB C 13 63.613 0.137 . 1 . . . . . 5 SER CB . 52961 1 49 . 1 . 1 7 7 VAL H H 1 8.171 0.007 . 1 . . . . . 6 VAL H . 52961 1 50 . 1 . 1 7 7 VAL HA H 1 3.984 0.007 . 1 . . . . . 6 VAL HA . 52961 1 51 . 1 . 1 7 7 VAL HB H 1 2.143 0.014 . 1 . . . . . 6 VAL HB . 52961 1 52 . 1 . 1 7 7 VAL HG11 H 1 0.924 0.006 . 2 . . . . . 6 VAL QG1 . 52961 1 53 . 1 . 1 7 7 VAL HG12 H 1 0.924 0.006 . 2 . . . . . 6 VAL QG1 . 52961 1 54 . 1 . 1 7 7 VAL HG13 H 1 0.924 0.006 . 2 . . . . . 6 VAL QG1 . 52961 1 55 . 1 . 1 7 7 VAL HG21 H 1 0.995 0.006 . 2 . . . . . 6 VAL QG2 . 52961 1 56 . 1 . 1 7 7 VAL HG22 H 1 0.995 0.006 . 2 . . . . . 6 VAL QG2 . 52961 1 57 . 1 . 1 7 7 VAL HG23 H 1 0.995 0.006 . 2 . . . . . 6 VAL QG2 . 52961 1 58 . 1 . 1 7 7 VAL CB C 13 32.398 0.248 . 1 . . . . . 6 VAL CB . 52961 1 59 . 1 . 1 7 7 VAL CG1 C 13 21.123 0.052 . 1 . . . . . 6 VAL CG1 . 52961 1 60 . 1 . 1 7 7 VAL CG2 C 13 21.325 0.040 . 1 . . . . . 6 VAL CG2 . 52961 1 61 . 1 . 1 8 8 ILE H H 1 7.966 0.003 . 1 . . . . . 7 ILE H . 52961 1 62 . 1 . 1 8 8 ILE HA H 1 3.925 0.000 . 1 . . . . . 7 ILE HA . 52961 1 63 . 1 . 1 8 8 ILE HB H 1 1.790 0.006 . 1 . . . . . 7 ILE HB . 52961 1 64 . 1 . 1 8 8 ILE HG12 H 1 1.123 0.003 . 2 . . . . . 7 ILE HG12 . 52961 1 65 . 1 . 1 8 8 ILE HG13 H 1 1.393 0.006 . 2 . . . . . 7 ILE HG13 . 52961 1 66 . 1 . 1 8 8 ILE HG21 H 1 0.835 0.006 . 1 . . . . . 7 ILE QG2 . 52961 1 67 . 1 . 1 8 8 ILE HG22 H 1 0.835 0.006 . 1 . . . . . 7 ILE QG2 . 52961 1 68 . 1 . 1 8 8 ILE HG23 H 1 0.835 0.006 . 1 . . . . . 7 ILE QG2 . 52961 1 69 . 1 . 1 8 8 ILE HD11 H 1 0.738 0.006 . 1 . . . . . 7 ILE QD1 . 52961 1 70 . 1 . 1 8 8 ILE HD12 H 1 0.738 0.006 . 1 . . . . . 7 ILE QD1 . 52961 1 71 . 1 . 1 8 8 ILE HD13 H 1 0.738 0.006 . 1 . . . . . 7 ILE QD1 . 52961 1 72 . 1 . 1 8 8 ILE CB C 13 37.827 0.000 . 1 . . . . . 7 ILE CB . 52961 1 73 . 1 . 1 8 8 ILE CG2 C 13 17.552 0.031 . 1 . . . . . 7 ILE CG2 . 52961 1 74 . 1 . 1 8 8 ILE CD1 C 13 12.732 0.036 . 1 . . . . . 7 ILE CD1 . 52961 1 75 . 1 . 1 9 9 ASP H H 1 8.120 0.005 . 1 . . . . . 8 ASP H . 52961 1 76 . 1 . 1 9 9 ASP HA H 1 4.434 0.006 . 1 . . . . . 8 ASP HA . 52961 1 77 . 1 . 1 9 9 ASP HB2 H 1 2.667 0.003 . 2 . . . . . 8 ASP HB2 . 52961 1 78 . 1 . 1 9 9 ASP HB3 H 1 2.667 0.003 . 2 . . . . . 8 ASP HB3 . 52961 1 79 . 1 . 1 9 9 ASP CB C 13 40.743 0.123 . 1 . . . . . 8 ASP CB . 52961 1 80 . 1 . 1 10 10 ALA H H 1 8.097 0.003 . 1 . . . . . 9 ALA H . 52961 1 81 . 1 . 1 10 10 ALA HA H 1 4.167 0.003 . 1 . . . . . 9 ALA HA . 52961 1 82 . 1 . 1 10 10 ALA HB1 H 1 1.463 0.004 . 1 . . . . . 9 ALA HB# . 52961 1 83 . 1 . 1 10 10 ALA HB2 H 1 1.463 0.004 . 1 . . . . . 9 ALA HB# . 52961 1 84 . 1 . 1 10 10 ALA HB3 H 1 1.463 0.004 . 1 . . . . . 9 ALA HB# . 52961 1 85 . 1 . 1 10 10 ALA CB C 13 18.502 0.058 . 1 . . . . . 9 ALA CB . 52961 1 86 . 1 . 1 11 11 LEU H H 1 8.044 0.001 . 1 . . . . . 10 LEU H . 52961 1 87 . 1 . 1 11 11 LEU HA H 1 4.219 0.003 . 1 . . . . . 10 LEU HA . 52961 1 88 . 1 . 1 11 11 LEU HB2 H 1 1.651 0.006 . 2 . . . . . 10 LEU HB2 . 52961 1 89 . 1 . 1 11 11 LEU HB3 H 1 1.758 0.003 . 2 . . . . . 10 LEU HB3 . 52961 1 90 . 1 . 1 11 11 LEU HG H 1 1.608 0.000 . 1 . . . . . 10 LEU HG . 52961 1 91 . 1 . 1 11 11 LEU HD11 H 1 0.853 0.000 . 2 . . . . . 10 LEU QD1 . 52961 1 92 . 1 . 1 11 11 LEU HD12 H 1 0.853 0.000 . 2 . . . . . 10 LEU QD1 . 52961 1 93 . 1 . 1 11 11 LEU HD13 H 1 0.853 0.000 . 2 . . . . . 10 LEU QD1 . 52961 1 94 . 1 . 1 11 11 LEU HD21 H 1 0.891 0.001 . 2 . . . . . 10 LEU QD2 . 52961 1 95 . 1 . 1 11 11 LEU HD22 H 1 0.891 0.001 . 2 . . . . . 10 LEU QD2 . 52961 1 96 . 1 . 1 11 11 LEU HD23 H 1 0.891 0.001 . 2 . . . . . 10 LEU QD2 . 52961 1 97 . 1 . 1 11 11 LEU CB C 13 41.901 0.035 . 1 . . . . . 10 LEU CB . 52961 1 98 . 1 . 1 11 11 LEU CG C 13 27.316 0.000 . 1 . . . . . 10 LEU CG . 52961 1 99 . 1 . 1 11 11 LEU CD1 C 13 23.204 0.057 . 1 . . . . . 10 LEU CD1 . 52961 1 100 . 1 . 1 11 11 LEU CD2 C 13 23.576 0.068 . 1 . . . . . 10 LEU CD2 . 52961 1 101 . 1 . 1 12 12 LEU HA H 1 4.161 0.000 . 1 . . . . . 11 LEU HA . 52961 1 102 . 1 . 1 12 12 LEU HB2 H 1 1.648 0.000 . 2 . . . . . 11 LEU HB2 . 52961 1 103 . 1 . 1 12 12 LEU HB3 H 1 1.740 0.000 . 2 . . . . . 11 LEU HB3 . 52961 1 104 . 1 . 1 12 12 LEU HD11 H 1 0.864 0.000 . 2 . . . . . 11 LEU QD1 . 52961 1 105 . 1 . 1 12 12 LEU HD12 H 1 0.864 0.000 . 2 . . . . . 11 LEU QD1 . 52961 1 106 . 1 . 1 12 12 LEU HD13 H 1 0.864 0.000 . 2 . . . . . 11 LEU QD1 . 52961 1 107 . 1 . 1 12 12 LEU HD21 H 1 0.914 0.000 . 2 . . . . . 11 LEU QD2 . 52961 1 108 . 1 . 1 12 12 LEU HD22 H 1 0.914 0.000 . 2 . . . . . 11 LEU QD2 . 52961 1 109 . 1 . 1 12 12 LEU HD23 H 1 0.914 0.000 . 2 . . . . . 11 LEU QD2 . 52961 1 110 . 1 . 1 12 12 LEU CA C 13 54.363 0.000 . 1 . . . . . 11 LEU CA . 52961 1 111 . 1 . 1 12 12 LEU CB C 13 42.041 0.003 . 1 . . . . . 11 LEU CB . 52961 1 112 . 1 . 1 12 12 LEU CD1 C 13 25.046 0.000 . 1 . . . . . 11 LEU CD1 . 52961 1 113 . 1 . 1 12 12 LEU CD2 C 13 25.298 0.000 . 1 . . . . . 11 LEU CD2 . 52961 1 114 . 1 . 1 13 13 ALA H H 1 7.975 0.001 . 1 . . . . . 12 ALA H . 52961 1 115 . 1 . 1 13 13 ALA HA H 1 4.134 0.002 . 1 . . . . . 12 ALA HA . 52961 1 116 . 1 . 1 13 13 ALA HB1 H 1 1.461 0.005 . 1 . . . . . 12 ALA HB# . 52961 1 117 . 1 . 1 13 13 ALA HB2 H 1 1.461 0.005 . 1 . . . . . 12 ALA HB# . 52961 1 118 . 1 . 1 13 13 ALA HB3 H 1 1.461 0.005 . 1 . . . . . 12 ALA HB# . 52961 1 119 . 1 . 1 13 13 ALA CB C 13 18.328 0.080 . 1 . . . . . 12 ALA CB . 52961 1 120 . 1 . 1 14 14 ASP H H 1 7.996 0.002 . 1 . . . . . 13 ASP H . 52961 1 121 . 1 . 1 14 14 ASP HA H 1 4.537 0.005 . 1 . . . . . 13 ASP HA . 52961 1 122 . 1 . 1 14 14 ASP HB2 H 1 2.791 0.008 . 2 . . . . . 13 ASP HB2 . 52961 1 123 . 1 . 1 14 14 ASP HB3 H 1 2.703 0.007 . 2 . . . . . 13 ASP HB3 . 52961 1 124 . 1 . 1 14 14 ASP CB C 13 40.758 0.137 . 1 . . . . . 13 ASP CB . 52961 1 125 . 1 . 1 15 15 ILE H H 1 7.973 0.006 . 1 . . . . . 14 ILE H . 52961 1 126 . 1 . 1 15 15 ILE HA H 1 3.909 0.008 . 1 . . . . . 14 ILE HA . 52961 1 127 . 1 . 1 15 15 ILE HB H 1 1.986 0.004 . 1 . . . . . 14 ILE HB . 52961 1 128 . 1 . 1 15 15 ILE HG12 H 1 1.175 0.003 . 2 . . . . . 14 ILE HG12 . 52961 1 129 . 1 . 1 15 15 ILE HG13 H 1 1.656 0.002 . 2 . . . . . 14 ILE HG13 . 52961 1 130 . 1 . 1 15 15 ILE HG21 H 1 0.904 0.004 . 1 . . . . . 14 ILE QG2 . 52961 1 131 . 1 . 1 15 15 ILE HG22 H 1 0.904 0.004 . 1 . . . . . 14 ILE QG2 . 52961 1 132 . 1 . 1 15 15 ILE HG23 H 1 0.904 0.004 . 1 . . . . . 14 ILE QG2 . 52961 1 133 . 1 . 1 15 15 ILE HD11 H 1 0.835 0.007 . 1 . . . . . 14 ILE QD1 . 52961 1 134 . 1 . 1 15 15 ILE HD12 H 1 0.835 0.007 . 1 . . . . . 14 ILE QD1 . 52961 1 135 . 1 . 1 15 15 ILE HD13 H 1 0.835 0.007 . 1 . . . . . 14 ILE QD1 . 52961 1 136 . 1 . 1 15 15 ILE CB C 13 38.042 0.065 . 1 . . . . . 14 ILE CB . 52961 1 137 . 1 . 1 15 15 ILE CG2 C 13 17.668 0.029 . 1 . . . . . 14 ILE CG2 . 52961 1 138 . 1 . 1 15 15 ILE CD1 C 13 13.468 0.023 . 1 . . . . . 14 ILE CD1 . 52961 1 139 . 1 . 1 16 16 ARG H H 1 8.260 0.002 . 1 . . . . . 15 ARG H . 52961 1 140 . 1 . 1 16 16 ARG HA H 1 4.065 0.002 . 1 . . . . . 15 ARG HA . 52961 1 141 . 1 . 1 17 17 LYS H H 1 7.987 0.002 . 1 . . . . . 16 LYS H . 52961 1 142 . 1 . 1 17 17 LYS HA H 1 4.198 0.003 . 1 . . . . . 16 LYS HA . 52961 1 143 . 1 . 1 17 17 LYS HB2 H 1 1.887 0.003 . 2 . . . . . 16 LYS HB2 . 52961 1 144 . 1 . 1 17 17 LYS HB3 H 1 1.887 0.003 . 2 . . . . . 16 LYS HB3 . 52961 1 145 . 1 . 1 17 17 LYS HG2 H 1 1.443 0.006 . 2 . . . . . 16 LYS HG2 . 52961 1 146 . 1 . 1 17 17 LYS HG3 H 1 1.549 0.004 . 2 . . . . . 16 LYS HG3 . 52961 1 147 . 1 . 1 17 17 LYS HD2 H 1 1.710 0.005 . 2 . . . . . 16 LYS HD2 . 52961 1 148 . 1 . 1 17 17 LYS HD3 H 1 1.710 0.005 . 2 . . . . . 16 LYS HD3 . 52961 1 149 . 1 . 1 17 17 LYS HE2 H 1 2.984 0.004 . 2 . . . . . 16 LYS HE2 . 52961 1 150 . 1 . 1 17 17 LYS HE3 H 1 2.984 0.004 . 2 . . . . . 16 LYS HE3 . 52961 1 151 . 1 . 1 17 17 LYS CB C 13 32.636 0.088 . 1 . . . . . 16 LYS CB . 52961 1 152 . 1 . 1 17 17 LYS CG C 13 25.000 0.046 . 1 . . . . . 16 LYS CG . 52961 1 153 . 1 . 1 17 17 LYS CD C 13 29.246 0.123 . 1 . . . . . 16 LYS CD . 52961 1 154 . 1 . 1 17 17 LYS CE C 13 42.004 0.167 . 1 . . . . . 16 LYS CE . 52961 1 155 . 1 . 1 18 18 GLY H H 1 8.129 0.001 . 1 . . . . . 17 GLY H . 52961 1 156 . 1 . 1 18 18 GLY HA2 H 1 3.890 0.003 . 2 . . . . . 17 GLY HA2 . 52961 1 157 . 1 . 1 18 18 GLY HA3 H 1 3.890 0.003 . 2 . . . . . 17 GLY HA3 . 52961 1 158 . 1 . 1 18 18 GLY CA C 13 46.034 0.000 . 1 . . . . . 17 GLY CA . 52961 1 159 . 1 . 1 19 19 PHE H H 1 8.065 0.002 . 1 . . . . . 18 PHE H . 52961 1 160 . 1 . 1 19 19 PHE HA H 1 4.437 0.002 . 1 . . . . . 18 PHE HA . 52961 1 161 . 1 . 1 19 19 PHE HB2 H 1 3.092 0.004 . 2 . . . . . 18 PHE HB2 . 52961 1 162 . 1 . 1 19 19 PHE HB3 H 1 3.160 0.006 . 2 . . . . . 18 PHE HB3 . 52961 1 163 . 1 . 1 19 19 PHE HD1 H 1 7.244 0.002 . 1 . . . . . 18 PHE HD1 . 52961 1 164 . 1 . 1 19 19 PHE HD2 H 1 7.244 0.002 . 1 . . . . . 18 PHE HD2 . 52961 1 165 . 1 . 1 19 19 PHE HE1 H 1 7.243 0.000 . 1 . . . . . 18 PHE HE1 . 52961 1 166 . 1 . 1 19 19 PHE HE2 H 1 7.243 0.000 . 1 . . . . . 18 PHE HE2 . 52961 1 167 . 1 . 1 19 19 PHE HZ H 1 7.284 0.005 . 1 . . . . . 18 PHE HZ . 52961 1 168 . 1 . 1 19 19 PHE CB C 13 39.276 0.011 . 1 . . . . . 18 PHE CB . 52961 1 169 . 1 . 1 19 19 PHE CD1 C 13 131.801 0.000 . 1 . . . . . 18 PHE CD1 . 52961 1 170 . 1 . 1 19 19 PHE CE1 C 13 131.634 0.000 . 1 . . . . . 18 PHE CE1 . 52961 1 171 . 1 . 1 19 19 PHE CZ C 13 131.440 0.000 . 1 . . . . . 18 PHE CZ . 52961 1 172 . 1 . 1 20 20 GLN H H 1 8.161 0.003 . 1 . . . . . 19 GLN H . 52961 1 173 . 1 . 1 20 20 GLN HA H 1 4.202 0.004 . 1 . . . . . 19 GLN HA . 52961 1 174 . 1 . 1 20 20 GLN HB2 H 1 2.076 0.015 . 2 . . . . . 19 GLN HB2 . 52961 1 175 . 1 . 1 20 20 GLN HB3 H 1 2.103 0.005 . 2 . . . . . 19 GLN HB3 . 52961 1 176 . 1 . 1 20 20 GLN HG2 H 1 2.379 0.005 . 2 . . . . . 19 GLN HG2 . 52961 1 177 . 1 . 1 20 20 GLN HG3 H 1 2.379 0.005 . 2 . . . . . 19 GLN HG3 . 52961 1 178 . 1 . 1 20 20 GLN HE21 H 1 6.883 0.001 . 2 . . . . . 19 GLN HE21 . 52961 1 179 . 1 . 1 20 20 GLN HE22 H 1 7.510 0.000 . 2 . . . . . 19 GLN HE22 . 52961 1 180 . 1 . 1 20 20 GLN CB C 13 29.133 0.000 . 1 . . . . . 19 GLN CB . 52961 1 181 . 1 . 1 20 20 GLN CG C 13 33.849 0.089 . 1 . . . . . 19 GLN CG . 52961 1 182 . 1 . 1 21 21 LEU H H 1 8.095 0.002 . 1 . . . . . 20 LEU H . 52961 1 183 . 1 . 1 21 21 LEU HA H 1 4.261 0.000 . 1 . . . . . 20 LEU HA . 52961 1 184 . 1 . 1 21 21 LEU HB2 H 1 1.609 0.002 . 2 . . . . . 20 LEU HB2 . 52961 1 185 . 1 . 1 21 21 LEU HB3 H 1 1.698 0.004 . 2 . . . . . 20 LEU HB3 . 52961 1 186 . 1 . 1 21 21 LEU HG H 1 1.677 0.001 . 1 . . . . . 20 LEU HG . 52961 1 187 . 1 . 1 21 21 LEU HD11 H 1 0.871 0.029 . 2 . . . . . 20 LEU QD1 . 52961 1 188 . 1 . 1 21 21 LEU HD12 H 1 0.871 0.029 . 2 . . . . . 20 LEU QD1 . 52961 1 189 . 1 . 1 21 21 LEU HD13 H 1 0.871 0.029 . 2 . . . . . 20 LEU QD1 . 52961 1 190 . 1 . 1 21 21 LEU HD21 H 1 0.929 0.005 . 2 . . . . . 20 LEU QD2 . 52961 1 191 . 1 . 1 21 21 LEU HD22 H 1 0.929 0.005 . 2 . . . . . 20 LEU QD2 . 52961 1 192 . 1 . 1 21 21 LEU HD23 H 1 0.929 0.005 . 2 . . . . . 20 LEU QD2 . 52961 1 193 . 1 . 1 21 21 LEU CB C 13 42.246 0.066 . 1 . . . . . 20 LEU CB . 52961 1 194 . 1 . 1 21 21 LEU CG C 13 27.093 0.037 . 1 . . . . . 20 LEU CG . 52961 1 195 . 1 . 1 21 21 LEU CD1 C 13 24.216 0.000 . 1 . . . . . 20 LEU CD1 . 52961 1 196 . 1 . 1 21 21 LEU CD2 C 13 24.992 0.000 . 1 . . . . . 20 LEU CD2 . 52961 1 197 . 1 . 1 22 22 ARG H H 1 8.043 0.000 . 1 . . . . . 21 ARG H . 52961 1 198 . 1 . 1 22 22 ARG HA H 1 4.270 0.006 . 1 . . . . . 21 ARG HA . 52961 1 199 . 1 . 1 22 22 ARG HB2 H 1 1.765 0.000 . 2 . . . . . 21 ARG HB2 . 52961 1 200 . 1 . 1 22 22 ARG HB3 H 1 1.765 0.000 . 2 . . . . . 21 ARG HB3 . 52961 1 201 . 1 . 1 22 22 ARG HG2 H 1 1.669 0.000 . 2 . . . . . 21 ARG HG2 . 52961 1 202 . 1 . 1 22 22 ARG HG3 H 1 1.669 0.000 . 2 . . . . . 21 ARG HG3 . 52961 1 203 . 1 . 1 22 22 ARG HD2 H 1 3.145 0.006 . 2 . . . . . 21 ARG HD2 . 52961 1 204 . 1 . 1 22 22 ARG HD3 H 1 3.145 0.006 . 2 . . . . . 21 ARG HD3 . 52961 1 205 . 1 . 1 22 22 ARG CB C 13 30.822 0.000 . 1 . . . . . 21 ARG CB . 52961 1 206 . 1 . 1 22 22 ARG CG C 13 27.285 0.000 . 1 . . . . . 21 ARG CG . 52961 1 207 . 1 . 1 22 22 ARG CD C 13 43.299 0.084 . 1 . . . . . 21 ARG CD . 52961 1 208 . 1 . 1 23 23 LYS H H 1 8.230 0.003 . 1 . . . . . 22 LYS H . 52961 1 209 . 1 . 1 23 23 LYS HA H 1 4.309 0.003 . 1 . . . . . 22 LYS HA . 52961 1 210 . 1 . 1 23 23 LYS HB2 H 1 1.763 0.005 . 2 . . . . . 22 LYS HB2 . 52961 1 211 . 1 . 1 23 23 LYS HB3 H 1 1.851 0.006 . 2 . . . . . 22 LYS HB3 . 52961 1 212 . 1 . 1 23 23 LYS HG2 H 1 1.394 0.006 . 2 . . . . . 22 LYS HG2 . 52961 1 213 . 1 . 1 23 23 LYS HG3 H 1 1.448 0.004 . 2 . . . . . 22 LYS HG3 . 52961 1 214 . 1 . 1 23 23 LYS HD2 H 1 1.673 0.003 . 2 . . . . . 22 LYS HD2 . 52961 1 215 . 1 . 1 23 23 LYS HD3 H 1 1.673 0.003 . 2 . . . . . 22 LYS HD3 . 52961 1 216 . 1 . 1 23 23 LYS HE2 H 1 2.985 0.003 . 2 . . . . . 22 LYS HE2 . 52961 1 217 . 1 . 1 23 23 LYS HE3 H 1 2.985 0.003 . 2 . . . . . 22 LYS HE3 . 52961 1 218 . 1 . 1 23 23 LYS CB C 13 32.853 0.089 . 1 . . . . . 22 LYS CB . 52961 1 219 . 1 . 1 23 23 LYS CG C 13 24.783 0.038 . 1 . . . . . 22 LYS CG . 52961 1 220 . 1 . 1 23 23 LYS CD C 13 29.048 0.109 . 1 . . . . . 22 LYS CD . 52961 1 221 . 1 . 1 23 23 LYS CE C 13 41.837 0.000 . 1 . . . . . 22 LYS CE . 52961 1 222 . 1 . 1 24 24 THR H H 1 8.087 0.002 . 1 . . . . . 23 THR H . 52961 1 223 . 1 . 1 24 24 THR HA H 1 4.305 0.003 . 1 . . . . . 23 THR HA . 52961 1 224 . 1 . 1 24 24 THR HB H 1 4.226 0.003 . 1 . . . . . 23 THR HB . 52961 1 225 . 1 . 1 24 24 THR HG21 H 1 1.216 0.003 . 1 . . . . . 23 THR QG2 . 52961 1 226 . 1 . 1 24 24 THR HG22 H 1 1.216 0.003 . 1 . . . . . 23 THR QG2 . 52961 1 227 . 1 . 1 24 24 THR HG23 H 1 1.216 0.003 . 1 . . . . . 23 THR QG2 . 52961 1 228 . 1 . 1 24 24 THR CA C 13 61.968 0.081 . 1 . . . . . 23 THR CA . 52961 1 229 . 1 . 1 24 24 THR CB C 13 69.826 0.000 . 1 . . . . . 23 THR CB . 52961 1 230 . 1 . 1 24 24 THR CG2 C 13 21.578 0.081 . 1 . . . . . 23 THR CG2 . 52961 1 231 . 1 . 1 25 25 ALA H H 1 8.288 0.002 . 1 . . . . . 24 ALA H . 52961 1 232 . 1 . 1 25 25 ALA HA H 1 4.327 0.005 . 1 . . . . . 24 ALA HA . 52961 1 233 . 1 . 1 25 25 ALA HB1 H 1 1.410 0.005 . 1 . . . . . 24 ALA HB# . 52961 1 234 . 1 . 1 25 25 ALA HB2 H 1 1.410 0.005 . 1 . . . . . 24 ALA HB# . 52961 1 235 . 1 . 1 25 25 ALA HB3 H 1 1.410 0.005 . 1 . . . . . 24 ALA HB# . 52961 1 236 . 1 . 1 25 25 ALA CA C 13 52.663 0.076 . 1 . . . . . 24 ALA CA . 52961 1 237 . 1 . 1 25 25 ALA CB C 13 19.148 0.091 . 1 . . . . . 24 ALA CB . 52961 1 238 . 1 . 1 26 26 ARG H H 1 8.257 0.002 . 1 . . . . . 25 ARG H . 52961 1 239 . 1 . 1 26 26 ARG HA H 1 4.278 0.004 . 1 . . . . . 25 ARG HA . 52961 1 240 . 1 . 1 26 26 ARG HB2 H 1 1.771 0.004 . 2 . . . . . 25 ARG HB2 . 52961 1 241 . 1 . 1 26 26 ARG HB3 H 1 1.876 0.004 . 2 . . . . . 25 ARG HB3 . 52961 1 242 . 1 . 1 26 26 ARG HG2 H 1 1.667 0.008 . 2 . . . . . 25 ARG HG2 . 52961 1 243 . 1 . 1 26 26 ARG HG3 H 1 1.667 0.008 . 2 . . . . . 25 ARG HG3 . 52961 1 244 . 1 . 1 26 26 ARG HD2 H 1 3.208 0.002 . 2 . . . . . 25 ARG HD2 . 52961 1 245 . 1 . 1 26 26 ARG HD3 H 1 3.208 0.002 . 2 . . . . . 25 ARG HD3 . 52961 1 246 . 1 . 1 26 26 ARG HE H 1 7.225 0.001 . 1 . . . . . 25 ARG HE . 52961 1 247 . 1 . 1 26 26 ARG CA C 13 56.711 0.000 . 1 . . . . . 25 ARG CA . 52961 1 248 . 1 . 1 26 26 ARG CB C 13 30.901 0.000 . 1 . . . . . 25 ARG CB . 52961 1 249 . 1 . 1 26 26 ARG CG C 13 27.238 0.014 . 1 . . . . . 25 ARG CG . 52961 1 250 . 1 . 1 26 26 ARG CD C 13 43.290 0.119 . 1 . . . . . 25 ARG CD . 52961 1 251 . 1 . 1 27 27 NH2 HN1 H 1 7.146 0.001 . 2 . . . . . 26 NH2 HN1 . 52961 1 252 . 1 . 1 27 27 NH2 HN2 H 1 7.543 0.001 . 2 . . . . . 26 NH2 HN2 . 52961 1 stop_ save_