data_31162 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31162 _Entry.Title ; Backbone Modification in the GA Module of Protein PAB: ACPC residues at positions 5 and 13, beta3 residue at position 9 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-05 _Entry.Accession_date 2024-04-05 _Entry.Last_release_date 2024-04-12 _Entry.Original_release_date 2024-04-12 _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 NMR' _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 Y. Lin Y. . . . 31162 2 W. Horne W. S. . . 31162 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 31162 'designed variant' . 31162 'helix bundle' . 31162 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31162 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 345 31162 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 . . 2024-05-31 . original BMRB . 31162 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9BB6 'BMRB Entry Tracking System' 31162 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31162 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38753977 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone Modification in a Protein Hydrophobic Core ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 2024 _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 Y. Lin Y. . . . 31162 1 2 W. Horne W. S. . . 31162 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31162 _Assembly.ID 1 _Assembly.Name 'Peptostreptococcal albumin-binding protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31162 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31162 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LKNAXEDAXAELXKAGITSD FYFNAINKAKTVEEVNALKN EILKAHAX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5158.899 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 31162 1 2 . LYS . 31162 1 3 . ASN . 31162 1 4 . ALA . 31162 1 5 . XCP . 31162 1 6 . GLU . 31162 1 7 . ASP . 31162 1 8 . ALA . 31162 1 9 . BIL . 31162 1 10 . ALA . 31162 1 11 . GLU . 31162 1 12 . LEU . 31162 1 13 . XCP . 31162 1 14 . LYS . 31162 1 15 . ALA . 31162 1 16 . GLY . 31162 1 17 . ILE . 31162 1 18 . THR . 31162 1 19 . SER . 31162 1 20 . ASP . 31162 1 21 . PHE . 31162 1 22 . TYR . 31162 1 23 . PHE . 31162 1 24 . ASN . 31162 1 25 . ALA . 31162 1 26 . ILE . 31162 1 27 . ASN . 31162 1 28 . LYS . 31162 1 29 . ALA . 31162 1 30 . LYS . 31162 1 31 . THR . 31162 1 32 . VAL . 31162 1 33 . GLU . 31162 1 34 . GLU . 31162 1 35 . VAL . 31162 1 36 . ASN . 31162 1 37 . ALA . 31162 1 38 . LEU . 31162 1 39 . LYS . 31162 1 40 . ASN . 31162 1 41 . GLU . 31162 1 42 . ILE . 31162 1 43 . LEU . 31162 1 44 . LYS . 31162 1 45 . ALA . 31162 1 46 . HIS . 31162 1 47 . ALA . 31162 1 48 . NH2 . 31162 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 . LEU 1 1 31162 1 . LYS 2 2 31162 1 . ASN 3 3 31162 1 . ALA 4 4 31162 1 . XCP 5 5 31162 1 . GLU 6 6 31162 1 . ASP 7 7 31162 1 . ALA 8 8 31162 1 . BIL 9 9 31162 1 . ALA 10 10 31162 1 . GLU 11 11 31162 1 . LEU 12 12 31162 1 . XCP 13 13 31162 1 . LYS 14 14 31162 1 . ALA 15 15 31162 1 . GLY 16 16 31162 1 . ILE 17 17 31162 1 . THR 18 18 31162 1 . SER 19 19 31162 1 . ASP 20 20 31162 1 . PHE 21 21 31162 1 . TYR 22 22 31162 1 . PHE 23 23 31162 1 . ASN 24 24 31162 1 . ALA 25 25 31162 1 . ILE 26 26 31162 1 . ASN 27 27 31162 1 . LYS 28 28 31162 1 . ALA 29 29 31162 1 . LYS 30 30 31162 1 . THR 31 31 31162 1 . VAL 32 32 31162 1 . GLU 33 33 31162 1 . GLU 34 34 31162 1 . VAL 35 35 31162 1 . ASN 36 36 31162 1 . ALA 37 37 31162 1 . LEU 38 38 31162 1 . LYS 39 39 31162 1 . ASN 40 40 31162 1 . GLU 41 41 31162 1 . ILE 42 42 31162 1 . LEU 43 43 31162 1 . LYS 44 44 31162 1 . ALA 45 45 31162 1 . HIS 46 46 31162 1 . ALA 47 47 31162 1 . NH2 48 48 31162 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31162 _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 . 1260 organism . 'Finegoldia magna' 'Finegoldia magna' . . Bacteria . Finegoldia magna . . . . . . . . . . . . . 31162 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 31162 _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' . . . . . . . . . . . . . . . . 31162 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BIL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BIL _Chem_comp.Entry_ID 31162 _Chem_comp.ID BIL _Chem_comp.Provenance PDB _Chem_comp.Name '(3R,4S)-3-amino-4-methylhexanoic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code BIL _Chem_comp.PDB_code BIL _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 . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code BIL _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1 _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 (R,S)-beta-3-homoisoleucine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.200 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3C3F _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 CCC(C)C(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31162 BIL CC[C@H](C)[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31162 BIL CC[C@H](C)[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 31162 BIL CC[CH](C)[CH](N)CC(O)=O SMILES CACTVS 3.341 31162 BIL InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1 InChI InChI 1.03 31162 BIL JHEDYGILOIBOTL-NTSWFWBYSA-N InChIKey InChI 1.03 31162 BIL O=C(O)CC(N)C(CC)C SMILES ACDLabs 10.04 31162 BIL 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 '(3R,4S)-3-amino-4-methyl-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31162 BIL '(3R,4S)-3-amino-4-methylhexanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 31162 BIL 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 . . . . 3.617 . 4.110 . 20.622 . 2.349 0.106 -0.049 1 . 31162 BIL O O O O . O . . N 0 . . . 1 N N . . . . 3.581 . 3.955 . 21.828 . 2.408 -0.881 -0.744 2 . 31162 BIL CA CA CA CA . C . . N 0 . . . 1 N N . . . . 4.206 . 3.027 . 19.735 . 1.011 0.622 0.415 3 . 31162 BIL CB CB CB CB . C . . R 0 . . . 1 N N . . . . 3.439 . 1.706 . 19.802 . -0.100 -0.278 -0.130 4 . 31162 BIL N N N N . N . . N 0 . . . 1 N N . . . . 2.262 . 1.835 . 18.968 . 0.024 -1.619 0.457 5 . 31162 BIL CG CG CG CG . C . . S 0 . . . 1 N N . . . . 4.265 . 0.535 . 19.231 . -1.462 0.315 0.235 6 . 31162 BIL CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 5.646 . 0.415 . 19.873 . -1.591 1.711 -0.376 7 . 31162 BIL CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 3.545 . -0.814 . 19.272 . -2.573 -0.585 -0.310 8 . 31162 BIL CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 N N . . . . 2.787 . -1.090 . 20.548 . -3.931 -0.061 0.161 9 . 31162 BIL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 4.184 . 3.385 . 18.695 . 0.979 0.619 1.504 10 . 31162 BIL HAA HAA HAA HAA . H . . N 0 . . . 1 N N . . . . 5.228 . 2.831 . 20.092 . 0.867 1.638 0.049 11 . 31162 BIL HB HB HB HB . H . . N 0 . . . 1 N N . . . . 3.200 . 1.500 . 20.856 . -0.012 -0.347 -1.214 12 . 31162 BIL HN HN HN HN . H . . N 0 . . . 1 N N . . . . 2.323 . 2.678 . 18.434 . -0.053 -1.582 1.462 13 . 31162 BIL HG HG HG HG . H . . N 0 . . . 1 N N . . . . 4.398 . 0.796 . 18.171 . -1.549 0.383 1.320 14 . 31162 BIL H3D2 H3D2 H3D2 H3D2 . H . . N 0 . . . 0 N N . . . . 5.823 . 1.282 . 20.527 . -1.504 1.643 -1.460 15 . 31162 BIL H2D2 H2D2 H2D2 H2D2 . H . . N 0 . . . 0 N N . . . . 5.695 . -0.509 . 20.467 . -2.561 2.134 -0.115 16 . 31162 BIL H1D2 H1D2 H1D2 H1D2 . H . . N 0 . . . 0 N N . . . . 6.415 . 0.386 . 19.087 . -0.799 2.352 0.013 17 . 31162 BIL H1D1 H1D1 H1D1 H1D1 . H . . N 0 . . . 0 N N . . . . 2.823 . -0.833 . 18.443 . -2.540 -0.583 -1.399 18 . 31162 BIL H2D1 H2D1 H2D1 H2D1 . H . . N 0 . . . 0 N N . . . . 4.325 . -1.586 . 19.199 . -2.429 -1.602 0.056 19 . 31162 BIL H3E1 H3E1 H3E1 H3E1 . H . . N 0 . . . 0 N N . . . . 2.073 . -0.274 . 20.734 . -3.963 -0.063 1.251 20 . 31162 BIL H2E1 H2E1 H2E1 H2E1 . H . . N 0 . . . 0 N N . . . . 3.494 . -1.157 . 21.388 . -4.075 0.956 -0.204 21 . 31162 BIL H1E1 H1E1 H1E1 H1E1 . H . . N 0 . . . 0 N N . . . . 2.241 . -2.040 . 20.452 . -4.722 -0.702 -0.227 22 . 31162 BIL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 3.106 . 5.312 . 20.039 . 3.475 0.738 0.315 23 . 31162 BIL HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 1.446 . 1.865 . 19.545 . -0.658 -2.250 0.064 24 . 31162 BIL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 2.777 . 5.882 . 20.724 . 4.310 0.368 -0.004 25 . 31162 BIL 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 . 31162 BIL 2 . SING C OXT N N 2 . 31162 BIL 3 . SING CA C N N 3 . 31162 BIL 4 . SING CA CB N N 4 . 31162 BIL 5 . SING CA HA N N 5 . 31162 BIL 6 . SING CB HB N N 6 . 31162 BIL 7 . SING N CB N N 7 . 31162 BIL 8 . SING N HNA N N 8 . 31162 BIL 9 . SING CG CB N N 9 . 31162 BIL 10 . SING CG CD1 N N 10 . 31162 BIL 11 . SING CG CD2 N N 11 . 31162 BIL 12 . SING CD2 H1D2 N N 12 . 31162 BIL 13 . SING CD2 H3D2 N N 13 . 31162 BIL 14 . SING CD1 CE1 N N 14 . 31162 BIL 15 . SING CE1 H2E1 N N 15 . 31162 BIL 16 . SING CE1 H3E1 N N 16 . 31162 BIL 17 . SING HAA CA N N 17 . 31162 BIL 18 . SING HN N N N 18 . 31162 BIL 19 . SING HG CG N N 19 . 31162 BIL 20 . SING H2D2 CD2 N N 20 . 31162 BIL 21 . SING H1D1 CD1 N N 21 . 31162 BIL 22 . SING H2D1 CD1 N N 22 . 31162 BIL 23 . SING H1E1 CE1 N N 23 . 31162 BIL 24 . SING OXT HXT N N 24 . 31162 BIL stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31162 _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 31162 NH2 N SMILES ACDLabs 10.04 31162 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31162 NH2 [NH2] SMILES CACTVS 3.341 31162 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31162 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31162 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31162 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 31162 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 . 31162 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31162 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31162 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 . 31162 NH2 2 . SING N HN2 N N 2 . 31162 NH2 stop_ save_ save_chem_comp_XCP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XCP _Chem_comp.Entry_ID 31162 _Chem_comp.ID XCP _Chem_comp.Provenance PDB _Chem_comp.Name '(1S,2S)-2-aminocyclopentanecarboxylic acid' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code XCP _Chem_comp.PDB_code XCP _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 . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code XCP _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 _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 'C6 H11 N O2' _Chem_comp.Formula_weight 129.157 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3C3H _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 C1CC(C(C1)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 31162 XCP C1C[C@@H]([C@H](C1)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31162 XCP InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 InChI InChI 1.03 31162 XCP JWYOAMOZLZXDER-WHFBIAKZSA-N InChIKey InChI 1.03 31162 XCP N[C@H]1CCC[C@@H]1C(O)=O SMILES_CANONICAL CACTVS 3.370 31162 XCP N[CH]1CCC[CH]1C(O)=O SMILES CACTVS 3.370 31162 XCP O=C(O)C1CCCC1N SMILES ACDLabs 12.01 31162 XCP 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 '(1S,2S)-2-aminocyclopentanecarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31162 XCP '(1S,2S)-2-azanylcyclopentane-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31162 XCP 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 . . . . 11.257 . -2.955 . -7.436 . -1.149 -1.907 0.687 1 . 31162 XCP CB CB CB CB . C . . S 0 . . . 1 N N . . . . 12.055 . -2.006 . -8.233 . -0.862 -0.785 -0.217 2 . 31162 XCP CG CG CG CG . C . . N 0 . . . 1 N N . . . . 12.162 . -0.600 . -7.637 . -2.148 0.011 -0.496 3 . 31162 XCP CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.419 . 0.010 . -8.264 . -1.898 1.445 0.014 4 . 31162 XCP CE CE CE CE . C . . N 0 . . . 1 N N . . . . 14.318 . -1.184 . -8.704 . -0.357 1.592 -0.005 5 . 31162 XCP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.549 . -2.473 . -8.338 . 0.126 0.193 0.452 6 . 31162 XCP C C C C . C . . N 0 . . . 1 N N . . . . 13.812 . -3.594 . -9.349 . 1.531 -0.064 -0.029 7 . 31162 XCP O O O O . O . . N 0 . . . 1 N N . . . . 13.712 . -3.408 . -10.526 . 1.754 -0.985 -0.778 8 . 31162 XCP HN HN HN HN . H . . N 0 . . . 1 N N . . . . 11.239 . -3.843 . -7.895 . -1.812 -2.545 0.272 9 . 31162 XCP HB HB HB HB . H . . N 0 . . . 1 N N . . . . 11.640 . -1.933 . -9.249 . -0.443 -1.158 -1.152 10 . 31162 XCP HG HG HG HG . H . . N 0 . . . 1 N N . . . . 12.264 . -0.652 . -6.543 . -2.355 0.025 -1.566 11 . 31162 XCP HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 11.274 . -0.004 . -7.895 . -2.987 -0.435 0.040 12 . 31162 XCP HD HD HD HD . H . . N 0 . . . 1 N N . . . . 13.149 . 0.624 . -9.136 . -2.359 2.173 -0.653 13 . 31162 XCP HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . 13.948 . 0.632 . -7.527 . -2.282 1.562 1.028 14 . 31162 XCP HE HE HE HE . H . . N 0 . . . 1 N N . . . . 14.498 . -1.144 . -9.788 . -0.002 1.812 -1.012 15 . 31162 XCP HEA HEA HEA HEA . H . . N 0 . . . 1 N N . . . . 15.280 . -1.152 . -8.171 . -0.033 2.361 0.696 16 . 31162 XCP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.878 . -2.808 . -7.343 . 0.071 0.107 1.538 17 . 31162 XCP HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 11.667 . -3.056 . -6.530 . -0.301 -2.386 0.949 18 . 31162 XCP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.184 . -4.891 . -8.875 . 2.534 0.730 0.376 19 . 31162 XCP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.311 . -5.474 . -9.614 . 3.418 0.526 0.041 20 . 31162 XCP 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 HN N N 1 . 31162 XCP 2 . SING N HNA N N 2 . 31162 XCP 3 . SING CB N N N 3 . 31162 XCP 4 . SING CB CG N N 4 . 31162 XCP 5 . SING CG HGA N N 5 . 31162 XCP 6 . SING CD CG N N 6 . 31162 XCP 7 . SING CD HD N N 7 . 31162 XCP 8 . SING CE CD N N 8 . 31162 XCP 9 . SING CE CA N N 9 . 31162 XCP 10 . SING CE HE N N 10 . 31162 XCP 11 . SING CA CB N N 11 . 31162 XCP 12 . SING CA HA N N 12 . 31162 XCP 13 . SING C CA N N 13 . 31162 XCP 14 . SING C OXT N N 14 . 31162 XCP 15 . DOUB O C N N 15 . 31162 XCP 16 . SING HB CB N N 16 . 31162 XCP 17 . SING HG CG N N 17 . 31162 XCP 18 . SING HDA CD N N 18 . 31162 XCP 19 . SING HEA CE N N 19 . 31162 XCP 20 . SING OXT HXT N N 20 . 31162 XCP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31162 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM GA Module of Protein PAB: ACPC residues at positions 5 and 13, beta3 residue at position 9, 0.2 mM dss, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'GA Module of Protein PAB: ACPC residues at positions 5 and 13, beta3 residue at position 9' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 31162 1 2 dss 'natural abundance' . . . . . . 0.2 . . mM . . . . 31162 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31162 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 1 . mM 31162 1 pH 5.8 . pH* 31162 1 pressure 1 . atm 31162 1 temperature 283 . K 31162 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31162 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31162 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31162 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31162 _Software.ID 2 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31162 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31162 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31162 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31162 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31162 3 'structure calculation' . 31162 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 31162 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31162 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 31162 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31162 _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 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31162 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31162 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31162 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 31162 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31162 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 31162 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1 '2D 1H-1H TOCSY' . . . 31162 1 2 '2D 1H-1H COSY' . . . 31162 1 3 '2D 1H-1H NOESY' . . . 31162 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 LEU HA H 1 4.268 . . 1 . . . . A 1 LEU HA . 31162 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.578 . . 2 . . . . A 1 LEU HB2 . 31162 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.578 . . 2 . . . . A 1 LEU HB3 . 31162 1 4 . 1 . 1 1 1 LEU HD11 H 1 0.875 . . 2 . . . . A 1 LEU HD11 . 31162 1 5 . 1 . 1 1 1 LEU HD12 H 1 0.875 . . 2 . . . . A 1 LEU HD12 . 31162 1 6 . 1 . 1 1 1 LEU HD13 H 1 0.875 . . 2 . . . . A 1 LEU HD13 . 31162 1 7 . 1 . 1 1 1 LEU HD21 H 1 0.932 . . 2 . . . . A 1 LEU HD21 . 31162 1 8 . 1 . 1 1 1 LEU HD22 H 1 0.932 . . 2 . . . . A 1 LEU HD22 . 31162 1 9 . 1 . 1 1 1 LEU HD23 H 1 0.932 . . 2 . . . . A 1 LEU HD23 . 31162 1 10 . 1 . 1 2 2 LYS H H 1 8.171 . . 1 . . . . A 2 LYS H . 31162 1 11 . 1 . 1 2 2 LYS HA H 1 4.269 . . 1 . . . . A 2 LYS HA . 31162 1 12 . 1 . 1 2 2 LYS HB2 H 1 1.810 . . 2 . . . . A 2 LYS HB2 . 31162 1 13 . 1 . 1 2 2 LYS HB3 H 1 1.810 . . 2 . . . . A 2 LYS HB3 . 31162 1 14 . 1 . 1 2 2 LYS HG2 H 1 1.460 . . 2 . . . . A 2 LYS HG2 . 31162 1 15 . 1 . 1 2 2 LYS HG3 H 1 1.385 . . 2 . . . . A 2 LYS HG3 . 31162 1 16 . 1 . 1 2 2 LYS HD2 H 1 1.683 . . 2 . . . . A 2 LYS HD2 . 31162 1 17 . 1 . 1 2 2 LYS HD3 H 1 1.683 . . 2 . . . . A 2 LYS HD3 . 31162 1 18 . 1 . 1 2 2 LYS HE2 H 1 2.983 . . 2 . . . . A 2 LYS HE2 . 31162 1 19 . 1 . 1 2 2 LYS HE3 H 1 2.983 . . 2 . . . . A 2 LYS HE3 . 31162 1 20 . 1 . 1 3 3 ASN H H 1 8.662 . . 1 . . . . A 3 ASN H . 31162 1 21 . 1 . 1 3 3 ASN HA H 1 4.674 . . 1 . . . . A 3 ASN HA . 31162 1 22 . 1 . 1 3 3 ASN HB2 H 1 2.918 . . 2 . . . . A 3 ASN HB2 . 31162 1 23 . 1 . 1 3 3 ASN HB3 H 1 2.841 . . 2 . . . . A 3 ASN HB3 . 31162 1 24 . 1 . 1 3 3 ASN HD21 H 1 7.052 . . 2 . . . . A 3 ASN HD21 . 31162 1 25 . 1 . 1 3 3 ASN HD22 H 1 7.808 . . 2 . . . . A 3 ASN HD22 . 31162 1 26 . 1 . 1 4 4 ALA H H 1 8.473 . . 1 . . . . A 4 ALA H . 31162 1 27 . 1 . 1 4 4 ALA HA H 1 4.140 . . 1 . . . . A 4 ALA HA . 31162 1 28 . 1 . 1 4 4 ALA HB1 H 1 1.422 . . 1 . . . . A 4 ALA HB1 . 31162 1 29 . 1 . 1 4 4 ALA HB2 H 1 1.422 . . 1 . . . . A 4 ALA HB2 . 31162 1 30 . 1 . 1 4 4 ALA HB3 H 1 1.422 . . 1 . . . . A 4 ALA HB3 . 31162 1 31 . 1 . 1 5 5 XCP H H 1 7.992 . . 1 . . . . A 5 XCP H . 31162 1 32 . 1 . 1 5 5 XCP HA H 1 2.557 . . 1 . . . . A 5 XCP HA . 31162 1 33 . 1 . 1 5 5 XCP HB H 1 4.274 . . 1 . . . . A 5 XCP HB . 31162 1 34 . 1 . 1 5 5 XCP HD H 1 1.588 . . 1 . . . . A 5 XCP HD . 31162 1 35 . 1 . 1 5 5 XCP HDA H 1 1.819 . . 1 . . . . A 5 XCP HDA . 31162 1 36 . 1 . 1 5 5 XCP HE H 1 1.672 . . 1 . . . . A 5 XCP HE . 31162 1 37 . 1 . 1 5 5 XCP HEA H 1 2.031 . . 1 . . . . A 5 XCP HEA . 31162 1 38 . 1 . 1 5 5 XCP HG H 1 1.672 . . 1 . . . . A 5 XCP HG . 31162 1 39 . 1 . 1 5 5 XCP HGA H 1 1.896 . . 1 . . . . A 5 XCP HGA . 31162 1 40 . 1 . 1 6 6 GLU H H 1 8.263 . . 1 . . . . A 6 GLU H . 31162 1 41 . 1 . 1 6 6 GLU HA H 1 3.955 . . 1 . . . . A 6 GLU HA . 31162 1 42 . 1 . 1 6 6 GLU HB2 H 1 2.092 . . 2 . . . . A 6 GLU HB2 . 31162 1 43 . 1 . 1 6 6 GLU HB3 H 1 2.092 . . 2 . . . . A 6 GLU HB3 . 31162 1 44 . 1 . 1 6 6 GLU HG2 H 1 2.390 . . 2 . . . . A 6 GLU HG2 . 31162 1 45 . 1 . 1 6 6 GLU HG3 H 1 2.390 . . 2 . . . . A 6 GLU HG3 . 31162 1 46 . 1 . 1 7 7 ASP H H 1 8.364 . . 1 . . . . A 7 ASP H . 31162 1 47 . 1 . 1 7 7 ASP HA H 1 4.525 . . 1 . . . . A 7 ASP HA . 31162 1 48 . 1 . 1 7 7 ASP HB2 H 1 2.857 . . 2 . . . . A 7 ASP HB2 . 31162 1 49 . 1 . 1 7 7 ASP HB3 H 1 2.680 . . 2 . . . . A 7 ASP HB3 . 31162 1 50 . 1 . 1 8 8 ALA H H 1 7.825 . . 1 . . . . A 8 ALA H . 31162 1 51 . 1 . 1 8 8 ALA HA H 1 4.069 . . 1 . . . . A 8 ALA HA . 31162 1 52 . 1 . 1 8 8 ALA HB1 H 1 1.338 . . 1 . . . . A 8 ALA HB1 . 31162 1 53 . 1 . 1 8 8 ALA HB2 H 1 1.338 . . 1 . . . . A 8 ALA HB2 . 31162 1 54 . 1 . 1 8 8 ALA HB3 H 1 1.338 . . 1 . . . . A 8 ALA HB3 . 31162 1 55 . 1 . 1 9 9 BIL H H 1 7.846 . . 1 . . . . A 9 BIL H . 31162 1 56 . 1 . 1 9 9 BIL H1D1 H 1 1.006 . . 1 . . . . A 9 BIL H1D1 . 31162 1 57 . 1 . 1 9 9 BIL H1D2 H 1 0.686 . . 1 . . . . A 9 BIL H1D2 . 31162 1 58 . 1 . 1 9 9 BIL H1E1 H 1 0.183 . . 1 . . . . A 9 BIL H1E1 . 31162 1 59 . 1 . 1 9 9 BIL H2D1 H 1 1.548 . . 1 . . . . A 9 BIL H2D1 . 31162 1 60 . 1 . 1 9 9 BIL HA H 1 2.293 . . 1 . . . . A 9 BIL HA . 31162 1 61 . 1 . 1 9 9 BIL HAA H 1 2.347 . . 1 . . . . A 9 BIL HAA . 31162 1 62 . 1 . 1 9 9 BIL HB H 1 4.026 . . 1 . . . . A 9 BIL HB . 31162 1 63 . 1 . 1 9 9 BIL HG H 1 1.510 . . 1 . . . . A 9 BIL HG . 31162 1 64 . 1 . 1 10 10 ALA H H 1 7.914 . . 1 . . . . A 10 ALA H . 31162 1 65 . 1 . 1 10 10 ALA HA H 1 4.014 . . 1 . . . . A 10 ALA HA . 31162 1 66 . 1 . 1 10 10 ALA HB1 H 1 1.575 . . 1 . . . . A 10 ALA HB1 . 31162 1 67 . 1 . 1 10 10 ALA HB2 H 1 1.575 . . 1 . . . . A 10 ALA HB2 . 31162 1 68 . 1 . 1 10 10 ALA HB3 H 1 1.575 . . 1 . . . . A 10 ALA HB3 . 31162 1 69 . 1 . 1 11 11 GLU H H 1 8.122 . . 1 . . . . A 11 GLU H . 31162 1 70 . 1 . 1 11 11 GLU HA H 1 4.085 . . 1 . . . . A 11 GLU HA . 31162 1 71 . 1 . 1 11 11 GLU HB2 H 1 2.215 . . 2 . . . . A 11 GLU HB2 . 31162 1 72 . 1 . 1 11 11 GLU HB3 H 1 2.114 . . 2 . . . . A 11 GLU HB3 . 31162 1 73 . 1 . 1 11 11 GLU HG2 H 1 2.398 . . 2 . . . . A 11 GLU HG2 . 31162 1 74 . 1 . 1 11 11 GLU HG3 H 1 2.398 . . 2 . . . . A 11 GLU HG3 . 31162 1 75 . 1 . 1 12 12 LEU H H 1 8.575 . . 1 . . . . A 12 LEU H . 31162 1 76 . 1 . 1 12 12 LEU HA H 1 4.030 . . 1 . . . . A 12 LEU HA . 31162 1 77 . 1 . 1 12 12 LEU HB2 H 1 1.574 . . 2 . . . . A 12 LEU HB2 . 31162 1 78 . 1 . 1 12 12 LEU HB3 H 1 1.574 . . 2 . . . . A 12 LEU HB3 . 31162 1 79 . 1 . 1 12 12 LEU HG H 1 1.727 . . 1 . . . . A 12 LEU HG . 31162 1 80 . 1 . 1 12 12 LEU HD11 H 1 0.695 . . 2 . . . . A 12 LEU HD11 . 31162 1 81 . 1 . 1 12 12 LEU HD12 H 1 0.695 . . 2 . . . . A 12 LEU HD12 . 31162 1 82 . 1 . 1 12 12 LEU HD13 H 1 0.695 . . 2 . . . . A 12 LEU HD13 . 31162 1 83 . 1 . 1 12 12 LEU HD21 H 1 0.695 . . 2 . . . . A 12 LEU HD21 . 31162 1 84 . 1 . 1 12 12 LEU HD22 H 1 0.695 . . 2 . . . . A 12 LEU HD22 . 31162 1 85 . 1 . 1 12 12 LEU HD23 H 1 0.695 . . 2 . . . . A 12 LEU HD23 . 31162 1 86 . 1 . 1 13 13 XCP H H 1 7.857 . . 1 . . . . A 13 XCP H . 31162 1 87 . 1 . 1 13 13 XCP HA H 1 2.688 . . 1 . . . . A 13 XCP HA . 31162 1 88 . 1 . 1 13 13 XCP HB H 1 4.327 . . 1 . . . . A 13 XCP HB . 31162 1 89 . 1 . 1 13 13 XCP HD H 1 1.714 . . 1 . . . . A 13 XCP HD . 31162 1 90 . 1 . 1 13 13 XCP HDA H 1 1.776 . . 1 . . . . A 13 XCP HDA . 31162 1 91 . 1 . 1 13 13 XCP HE H 1 1.827 . . 1 . . . . A 13 XCP HE . 31162 1 92 . 1 . 1 13 13 XCP HEA H 1 1.945 . . 1 . . . . A 13 XCP HEA . 31162 1 93 . 1 . 1 13 13 XCP HG H 1 1.967 . . 1 . . . . A 13 XCP HG . 31162 1 94 . 1 . 1 13 13 XCP HGA H 1 2.183 . . 1 . . . . A 13 XCP HGA . 31162 1 95 . 1 . 1 14 14 LYS H H 1 8.273 . . 1 . . . . A 14 LYS H . 31162 1 96 . 1 . 1 14 14 LYS HA H 1 3.928 . . 1 . . . . A 14 LYS HA . 31162 1 97 . 1 . 1 14 14 LYS HB2 H 1 1.982 . . 2 . . . . A 14 LYS HB2 . 31162 1 98 . 1 . 1 14 14 LYS HB3 H 1 1.982 . . 2 . . . . A 14 LYS HB3 . 31162 1 99 . 1 . 1 14 14 LYS HG2 H 1 1.594 . . 2 . . . . A 14 LYS HG2 . 31162 1 100 . 1 . 1 14 14 LYS HG3 H 1 1.488 . . 2 . . . . A 14 LYS HG3 . 31162 1 101 . 1 . 1 14 14 LYS HD2 H 1 1.724 . . 2 . . . . A 14 LYS HD2 . 31162 1 102 . 1 . 1 14 14 LYS HD3 H 1 1.724 . . 2 . . . . A 14 LYS HD3 . 31162 1 103 . 1 . 1 14 14 LYS HE2 H 1 2.968 . . 2 . . . . A 14 LYS HE2 . 31162 1 104 . 1 . 1 14 14 LYS HE3 H 1 2.968 . . 2 . . . . A 14 LYS HE3 . 31162 1 105 . 1 . 1 15 15 ALA H H 1 7.606 . . 1 . . . . A 15 ALA H . 31162 1 106 . 1 . 1 15 15 ALA HA H 1 4.378 . . 1 . . . . A 15 ALA HA . 31162 1 107 . 1 . 1 15 15 ALA HB1 H 1 1.540 . . 1 . . . . A 15 ALA HB1 . 31162 1 108 . 1 . 1 15 15 ALA HB2 H 1 1.540 . . 1 . . . . A 15 ALA HB2 . 31162 1 109 . 1 . 1 15 15 ALA HB3 H 1 1.540 . . 1 . . . . A 15 ALA HB3 . 31162 1 110 . 1 . 1 16 16 GLY H H 1 7.917 . . 1 . . . . A 16 GLY H . 31162 1 111 . 1 . 1 16 16 GLY HA2 H 1 3.984 . . 2 . . . . A 16 GLY HA2 . 31162 1 112 . 1 . 1 16 16 GLY HA3 H 1 3.878 . . 2 . . . . A 16 GLY HA3 . 31162 1 113 . 1 . 1 17 17 ILE H H 1 8.548 . . 1 . . . . A 17 ILE H . 31162 1 114 . 1 . 1 17 17 ILE HA H 1 3.939 . . 1 . . . . A 17 ILE HA . 31162 1 115 . 1 . 1 17 17 ILE HB H 1 1.722 . . 1 . . . . A 17 ILE HB . 31162 1 116 . 1 . 1 17 17 ILE HG12 H 1 1.542 . . 2 . . . . A 17 ILE HG12 . 31162 1 117 . 1 . 1 17 17 ILE HG13 H 1 1.249 . . 2 . . . . A 17 ILE HG13 . 31162 1 118 . 1 . 1 17 17 ILE HG21 H 1 0.808 . . 1 . . . . A 17 ILE HG21 . 31162 1 119 . 1 . 1 17 17 ILE HG22 H 1 0.808 . . 1 . . . . A 17 ILE HG22 . 31162 1 120 . 1 . 1 17 17 ILE HG23 H 1 0.808 . . 1 . . . . A 17 ILE HG23 . 31162 1 121 . 1 . 1 17 17 ILE HD11 H 1 0.603 . . 1 . . . . A 17 ILE HD11 . 31162 1 122 . 1 . 1 17 17 ILE HD12 H 1 0.603 . . 1 . . . . A 17 ILE HD12 . 31162 1 123 . 1 . 1 17 17 ILE HD13 H 1 0.603 . . 1 . . . . A 17 ILE HD13 . 31162 1 124 . 1 . 1 18 18 THR H H 1 8.181 . . 1 . . . . A 18 THR H . 31162 1 125 . 1 . 1 18 18 THR HA H 1 4.339 . . 1 . . . . A 18 THR HA . 31162 1 126 . 1 . 1 18 18 THR HB H 1 4.219 . . 1 . . . . A 18 THR HB . 31162 1 127 . 1 . 1 18 18 THR HG21 H 1 1.096 . . 1 . . . . A 18 THR HG21 . 31162 1 128 . 1 . 1 18 18 THR HG22 H 1 1.096 . . 1 . . . . A 18 THR HG22 . 31162 1 129 . 1 . 1 18 18 THR HG23 H 1 1.096 . . 1 . . . . A 18 THR HG23 . 31162 1 130 . 1 . 1 19 19 SER H H 1 7.747 . . 1 . . . . A 19 SER H . 31162 1 131 . 1 . 1 19 19 SER HA H 1 4.356 . . 1 . . . . A 19 SER HA . 31162 1 132 . 1 . 1 19 19 SER HB2 H 1 4.083 . . 2 . . . . A 19 SER HB2 . 31162 1 133 . 1 . 1 19 19 SER HB3 H 1 3.773 . . 2 . . . . A 19 SER HB3 . 31162 1 134 . 1 . 1 20 20 ASP H H 1 8.906 . . 1 . . . . A 20 ASP H . 31162 1 135 . 1 . 1 20 20 ASP HA H 1 4.378 . . 1 . . . . A 20 ASP HA . 31162 1 136 . 1 . 1 20 20 ASP HB2 H 1 2.644 . . 2 . . . . A 20 ASP HB2 . 31162 1 137 . 1 . 1 20 20 ASP HB3 H 1 2.644 . . 2 . . . . A 20 ASP HB3 . 31162 1 138 . 1 . 1 21 21 PHE H H 1 8.482 . . 1 . . . . A 21 PHE H . 31162 1 139 . 1 . 1 21 21 PHE HA H 1 4.149 . . 1 . . . . A 21 PHE HA . 31162 1 140 . 1 . 1 21 21 PHE HB2 H 1 3.179 . . 2 . . . . A 21 PHE HB2 . 31162 1 141 . 1 . 1 21 21 PHE HB3 H 1 2.669 . . 2 . . . . A 21 PHE HB3 . 31162 1 142 . 1 . 1 21 21 PHE HD1 H 1 6.688 . . 3 . . . . A 21 PHE HD1 . 31162 1 143 . 1 . 1 21 21 PHE HD2 H 1 6.688 . . 3 . . . . A 21 PHE HD2 . 31162 1 144 . 1 . 1 21 21 PHE HE1 H 1 7.104 . . 3 . . . . A 21 PHE HE1 . 31162 1 145 . 1 . 1 21 21 PHE HE2 H 1 7.104 . . 3 . . . . A 21 PHE HE2 . 31162 1 146 . 1 . 1 21 21 PHE HZ H 1 7.191 . . 1 . . . . A 21 PHE HZ . 31162 1 147 . 1 . 1 22 22 TYR H H 1 8.110 . . 1 . . . . A 22 TYR H . 31162 1 148 . 1 . 1 22 22 TYR HA H 1 4.206 . . 1 . . . . A 22 TYR HA . 31162 1 149 . 1 . 1 22 22 TYR HB2 H 1 2.962 . . 2 . . . . A 22 TYR HB2 . 31162 1 150 . 1 . 1 22 22 TYR HB3 H 1 2.895 . . 2 . . . . A 22 TYR HB3 . 31162 1 151 . 1 . 1 22 22 TYR HD1 H 1 7.155 . . 3 . . . . A 22 TYR HD1 . 31162 1 152 . 1 . 1 22 22 TYR HD2 H 1 7.155 . . 3 . . . . A 22 TYR HD2 . 31162 1 153 . 1 . 1 22 22 TYR HE1 H 1 6.955 . . 3 . . . . A 22 TYR HE1 . 31162 1 154 . 1 . 1 22 22 TYR HE2 H 1 6.955 . . 3 . . . . A 22 TYR HE2 . 31162 1 155 . 1 . 1 23 23 PHE H H 1 8.524 . . 1 . . . . A 23 PHE H . 31162 1 156 . 1 . 1 23 23 PHE HA H 1 4.206 . . 1 . . . . A 23 PHE HA . 31162 1 157 . 1 . 1 23 23 PHE HB2 H 1 3.359 . . 2 . . . . A 23 PHE HB2 . 31162 1 158 . 1 . 1 23 23 PHE HB3 H 1 3.054 . . 2 . . . . A 23 PHE HB3 . 31162 1 159 . 1 . 1 23 23 PHE HD1 H 1 7.313 . . 3 . . . . A 23 PHE HD1 . 31162 1 160 . 1 . 1 23 23 PHE HD2 H 1 7.313 . . 3 . . . . A 23 PHE HD2 . 31162 1 161 . 1 . 1 23 23 PHE HE1 H 1 7.302 . . 3 . . . . A 23 PHE HE1 . 31162 1 162 . 1 . 1 23 23 PHE HE2 H 1 7.302 . . 3 . . . . A 23 PHE HE2 . 31162 1 163 . 1 . 1 23 23 PHE HZ H 1 7.305 . . 1 . . . . A 23 PHE HZ . 31162 1 164 . 1 . 1 24 24 ASN H H 1 8.362 . . 1 . . . . A 24 ASN H . 31162 1 165 . 1 . 1 24 24 ASN HA H 1 4.415 . . 1 . . . . A 24 ASN HA . 31162 1 166 . 1 . 1 24 24 ASN HB2 H 1 2.809 . . 2 . . . . A 24 ASN HB2 . 31162 1 167 . 1 . 1 24 24 ASN HB3 H 1 2.660 . . 2 . . . . A 24 ASN HB3 . 31162 1 168 . 1 . 1 24 24 ASN HD21 H 1 7.036 . . 2 . . . . A 24 ASN HD21 . 31162 1 169 . 1 . 1 24 24 ASN HD22 H 1 7.762 . . 2 . . . . A 24 ASN HD22 . 31162 1 170 . 1 . 1 25 25 ALA H H 1 7.817 . . 1 . . . . A 25 ALA H . 31162 1 171 . 1 . 1 25 25 ALA HA H 1 3.868 . . 1 . . . . A 25 ALA HA . 31162 1 172 . 1 . 1 25 25 ALA HB1 H 1 1.260 . . 1 . . . . A 25 ALA HB1 . 31162 1 173 . 1 . 1 25 25 ALA HB2 H 1 1.260 . . 1 . . . . A 25 ALA HB2 . 31162 1 174 . 1 . 1 25 25 ALA HB3 H 1 1.260 . . 1 . . . . A 25 ALA HB3 . 31162 1 175 . 1 . 1 26 26 ILE H H 1 8.195 . . 1 . . . . A 26 ILE H . 31162 1 176 . 1 . 1 26 26 ILE HA H 1 3.632 . . 1 . . . . A 26 ILE HA . 31162 1 177 . 1 . 1 26 26 ILE HB H 1 1.981 . . 1 . . . . A 26 ILE HB . 31162 1 178 . 1 . 1 26 26 ILE HG12 H 1 1.802 . . 2 . . . . A 26 ILE HG12 . 31162 1 179 . 1 . 1 26 26 ILE HG13 H 1 1.115 . . 2 . . . . A 26 ILE HG13 . 31162 1 180 . 1 . 1 26 26 ILE HG21 H 1 0.851 . . 1 . . . . A 26 ILE HG21 . 31162 1 181 . 1 . 1 26 26 ILE HG22 H 1 0.851 . . 1 . . . . A 26 ILE HG22 . 31162 1 182 . 1 . 1 26 26 ILE HG23 H 1 0.851 . . 1 . . . . A 26 ILE HG23 . 31162 1 183 . 1 . 1 26 26 ILE HD11 H 1 0.710 . . 1 . . . . A 26 ILE HD11 . 31162 1 184 . 1 . 1 26 26 ILE HD12 H 1 0.710 . . 1 . . . . A 26 ILE HD12 . 31162 1 185 . 1 . 1 26 26 ILE HD13 H 1 0.710 . . 1 . . . . A 26 ILE HD13 . 31162 1 186 . 1 . 1 27 27 ASN H H 1 8.044 . . 1 . . . . A 27 ASN H . 31162 1 187 . 1 . 1 27 27 ASN HA H 1 4.482 . . 1 . . . . A 27 ASN HA . 31162 1 188 . 1 . 1 27 27 ASN HB2 H 1 2.804 . . 2 . . . . A 27 ASN HB2 . 31162 1 189 . 1 . 1 27 27 ASN HB3 H 1 2.663 . . 2 . . . . A 27 ASN HB3 . 31162 1 190 . 1 . 1 27 27 ASN HD21 H 1 6.601 . . 2 . . . . A 27 ASN HD21 . 31162 1 191 . 1 . 1 27 27 ASN HD22 H 1 7.303 . . 2 . . . . A 27 ASN HD22 . 31162 1 192 . 1 . 1 28 28 LYS H H 1 7.523 . . 1 . . . . A 28 LYS H . 31162 1 193 . 1 . 1 28 28 LYS HA H 1 4.278 . . 1 . . . . A 28 LYS HA . 31162 1 194 . 1 . 1 28 28 LYS HB2 H 1 1.871 . . 2 . . . . A 28 LYS HB2 . 31162 1 195 . 1 . 1 28 28 LYS HB3 H 1 1.722 . . 2 . . . . A 28 LYS HB3 . 31162 1 196 . 1 . 1 28 28 LYS HG2 H 1 1.469 . . 2 . . . . A 28 LYS HG2 . 31162 1 197 . 1 . 1 28 28 LYS HG3 H 1 1.469 . . 2 . . . . A 28 LYS HG3 . 31162 1 198 . 1 . 1 28 28 LYS HD2 H 1 1.575 . . 2 . . . . A 28 LYS HD2 . 31162 1 199 . 1 . 1 28 28 LYS HD3 H 1 1.575 . . 2 . . . . A 28 LYS HD3 . 31162 1 200 . 1 . 1 28 28 LYS HE2 H 1 2.922 . . 2 . . . . A 28 LYS HE2 . 31162 1 201 . 1 . 1 28 28 LYS HE3 H 1 2.922 . . 2 . . . . A 28 LYS HE3 . 31162 1 202 . 1 . 1 29 29 ALA H H 1 7.288 . . 1 . . . . A 29 ALA H . 31162 1 203 . 1 . 1 29 29 ALA HA H 1 4.178 . . 1 . . . . A 29 ALA HA . 31162 1 204 . 1 . 1 29 29 ALA HB1 H 1 1.433 . . 1 . . . . A 29 ALA HB1 . 31162 1 205 . 1 . 1 29 29 ALA HB2 H 1 1.433 . . 1 . . . . A 29 ALA HB2 . 31162 1 206 . 1 . 1 29 29 ALA HB3 H 1 1.433 . . 1 . . . . A 29 ALA HB3 . 31162 1 207 . 1 . 1 30 30 LYS H H 1 8.840 . . 1 . . . . A 30 LYS H . 31162 1 208 . 1 . 1 30 30 LYS HA H 1 4.329 . . 1 . . . . A 30 LYS HA . 31162 1 209 . 1 . 1 30 30 LYS HB2 H 1 2.001 . . 2 . . . . A 30 LYS HB2 . 31162 1 210 . 1 . 1 30 30 LYS HB3 H 1 1.958 . . 2 . . . . A 30 LYS HB3 . 31162 1 211 . 1 . 1 30 30 LYS HG2 H 1 1.674 . . 2 . . . . A 30 LYS HG2 . 31162 1 212 . 1 . 1 30 30 LYS HG3 H 1 1.537 . . 2 . . . . A 30 LYS HG3 . 31162 1 213 . 1 . 1 30 30 LYS HD2 H 1 1.729 . . 2 . . . . A 30 LYS HD2 . 31162 1 214 . 1 . 1 30 30 LYS HD3 H 1 1.729 . . 2 . . . . A 30 LYS HD3 . 31162 1 215 . 1 . 1 30 30 LYS HE2 H 1 3.057 . . 2 . . . . A 30 LYS HE2 . 31162 1 216 . 1 . 1 30 30 LYS HE3 H 1 3.057 . . 2 . . . . A 30 LYS HE3 . 31162 1 217 . 1 . 1 31 31 THR H H 1 7.453 . . 1 . . . . A 31 THR H . 31162 1 218 . 1 . 1 31 31 THR HA H 1 4.851 . . 1 . . . . A 31 THR HA . 31162 1 219 . 1 . 1 31 31 THR HB H 1 4.701 . . 1 . . . . A 31 THR HB . 31162 1 220 . 1 . 1 31 31 THR HG21 H 1 1.250 . . 1 . . . . A 31 THR HG21 . 31162 1 221 . 1 . 1 31 31 THR HG22 H 1 1.250 . . 1 . . . . A 31 THR HG22 . 31162 1 222 . 1 . 1 31 31 THR HG23 H 1 1.250 . . 1 . . . . A 31 THR HG23 . 31162 1 223 . 1 . 1 32 32 VAL H H 1 8.932 . . 1 . . . . A 32 VAL H . 31162 1 224 . 1 . 1 32 32 VAL HA H 1 3.597 . . 1 . . . . A 32 VAL HA . 31162 1 225 . 1 . 1 32 32 VAL HB H 1 2.041 . . 1 . . . . A 32 VAL HB . 31162 1 226 . 1 . 1 32 32 VAL HG11 H 1 0.949 . . 2 . . . . A 32 VAL HG11 . 31162 1 227 . 1 . 1 32 32 VAL HG12 H 1 0.949 . . 2 . . . . A 32 VAL HG12 . 31162 1 228 . 1 . 1 32 32 VAL HG13 H 1 0.949 . . 2 . . . . A 32 VAL HG13 . 31162 1 229 . 1 . 1 32 32 VAL HG21 H 1 1.055 . . 2 . . . . A 32 VAL HG21 . 31162 1 230 . 1 . 1 32 32 VAL HG22 H 1 1.055 . . 2 . . . . A 32 VAL HG22 . 31162 1 231 . 1 . 1 32 32 VAL HG23 H 1 1.055 . . 2 . . . . A 32 VAL HG23 . 31162 1 232 . 1 . 1 33 33 GLU H H 1 8.773 . . 1 . . . . A 33 GLU H . 31162 1 233 . 1 . 1 33 33 GLU HA H 1 4.050 . . 1 . . . . A 33 GLU HA . 31162 1 234 . 1 . 1 33 33 GLU HB2 H 1 2.117 . . 2 . . . . A 33 GLU HB2 . 31162 1 235 . 1 . 1 33 33 GLU HB3 H 1 1.950 . . 2 . . . . A 33 GLU HB3 . 31162 1 236 . 1 . 1 33 33 GLU HG2 H 1 2.488 . . 2 . . . . A 33 GLU HG2 . 31162 1 237 . 1 . 1 33 33 GLU HG3 H 1 2.488 . . 2 . . . . A 33 GLU HG3 . 31162 1 238 . 1 . 1 34 34 GLU H H 1 7.960 . . 1 . . . . A 34 GLU H . 31162 1 239 . 1 . 1 34 34 GLU HA H 1 4.123 . . 1 . . . . A 34 GLU HA . 31162 1 240 . 1 . 1 34 34 GLU HB2 H 1 2.214 . . 2 . . . . A 34 GLU HB2 . 31162 1 241 . 1 . 1 34 34 GLU HB3 H 1 2.132 . . 2 . . . . A 34 GLU HB3 . 31162 1 242 . 1 . 1 34 34 GLU HG2 H 1 2.413 . . 2 . . . . A 34 GLU HG2 . 31162 1 243 . 1 . 1 34 34 GLU HG3 H 1 2.273 . . 2 . . . . A 34 GLU HG3 . 31162 1 244 . 1 . 1 35 35 VAL H H 1 8.011 . . 1 . . . . A 35 VAL H . 31162 1 245 . 1 . 1 35 35 VAL HA H 1 3.345 . . 1 . . . . A 35 VAL HA . 31162 1 246 . 1 . 1 35 35 VAL HB H 1 2.288 . . 1 . . . . A 35 VAL HB . 31162 1 247 . 1 . 1 35 35 VAL HG11 H 1 0.799 . . 2 . . . . A 35 VAL HG11 . 31162 1 248 . 1 . 1 35 35 VAL HG12 H 1 0.799 . . 2 . . . . A 35 VAL HG12 . 31162 1 249 . 1 . 1 35 35 VAL HG13 H 1 0.799 . . 2 . . . . A 35 VAL HG13 . 31162 1 250 . 1 . 1 35 35 VAL HG21 H 1 1.068 . . 2 . . . . A 35 VAL HG21 . 31162 1 251 . 1 . 1 35 35 VAL HG22 H 1 1.068 . . 2 . . . . A 35 VAL HG22 . 31162 1 252 . 1 . 1 35 35 VAL HG23 H 1 1.068 . . 2 . . . . A 35 VAL HG23 . 31162 1 253 . 1 . 1 36 36 ASN H H 1 8.520 . . 1 . . . . A 36 ASN H . 31162 1 254 . 1 . 1 36 36 ASN HA H 1 4.349 . . 1 . . . . A 36 ASN HA . 31162 1 255 . 1 . 1 36 36 ASN HB2 H 1 2.807 . . 2 . . . . A 36 ASN HB2 . 31162 1 256 . 1 . 1 36 36 ASN HB3 H 1 2.743 . . 2 . . . . A 36 ASN HB3 . 31162 1 257 . 1 . 1 36 36 ASN HD21 H 1 6.974 . . 2 . . . . A 36 ASN HD21 . 31162 1 258 . 1 . 1 36 36 ASN HD22 H 1 7.637 . . 2 . . . . A 36 ASN HD22 . 31162 1 259 . 1 . 1 37 37 ALA H H 1 8.140 . . 1 . . . . A 37 ALA H . 31162 1 260 . 1 . 1 37 37 ALA HA H 1 4.203 . . 1 . . . . A 37 ALA HA . 31162 1 261 . 1 . 1 37 37 ALA HB1 H 1 1.544 . . 1 . . . . A 37 ALA HB1 . 31162 1 262 . 1 . 1 37 37 ALA HB2 H 1 1.544 . . 1 . . . . A 37 ALA HB2 . 31162 1 263 . 1 . 1 37 37 ALA HB3 H 1 1.544 . . 1 . . . . A 37 ALA HB3 . 31162 1 264 . 1 . 1 38 38 LEU H H 1 8.154 . . 1 . . . . A 38 LEU H . 31162 1 265 . 1 . 1 38 38 LEU HA H 1 4.167 . . 1 . . . . A 38 LEU HA . 31162 1 266 . 1 . 1 38 38 LEU HB2 H 1 2.005 . . 2 . . . . A 38 LEU HB2 . 31162 1 267 . 1 . 1 38 38 LEU HB3 H 1 1.384 . . 2 . . . . A 38 LEU HB3 . 31162 1 268 . 1 . 1 38 38 LEU HG H 1 1.867 . . 1 . . . . A 38 LEU HG . 31162 1 269 . 1 . 1 38 38 LEU HD11 H 1 0.826 . . 2 . . . . A 38 LEU HD11 . 31162 1 270 . 1 . 1 38 38 LEU HD12 H 1 0.826 . . 2 . . . . A 38 LEU HD12 . 31162 1 271 . 1 . 1 38 38 LEU HD13 H 1 0.826 . . 2 . . . . A 38 LEU HD13 . 31162 1 272 . 1 . 1 38 38 LEU HD21 H 1 0.933 . . 2 . . . . A 38 LEU HD21 . 31162 1 273 . 1 . 1 38 38 LEU HD22 H 1 0.933 . . 2 . . . . A 38 LEU HD22 . 31162 1 274 . 1 . 1 38 38 LEU HD23 H 1 0.933 . . 2 . . . . A 38 LEU HD23 . 31162 1 275 . 1 . 1 39 39 LYS H H 1 8.665 . . 1 . . . . A 39 LYS H . 31162 1 276 . 1 . 1 39 39 LYS HA H 1 3.779 . . 1 . . . . A 39 LYS HA . 31162 1 277 . 1 . 1 39 39 LYS HB2 H 1 1.897 . . 2 . . . . A 39 LYS HB2 . 31162 1 278 . 1 . 1 39 39 LYS HB3 H 1 1.782 . . 2 . . . . A 39 LYS HB3 . 31162 1 279 . 1 . 1 39 39 LYS HG2 H 1 1.486 . . 2 . . . . A 39 LYS HG2 . 31162 1 280 . 1 . 1 39 39 LYS HG3 H 1 1.346 . . 2 . . . . A 39 LYS HG3 . 31162 1 281 . 1 . 1 39 39 LYS HD2 H 1 1.674 . . 2 . . . . A 39 LYS HD2 . 31162 1 282 . 1 . 1 39 39 LYS HD3 H 1 1.512 . . 2 . . . . A 39 LYS HD3 . 31162 1 283 . 1 . 1 39 39 LYS HE2 H 1 2.947 . . 2 . . . . A 39 LYS HE2 . 31162 1 284 . 1 . 1 39 39 LYS HE3 H 1 2.829 . . 2 . . . . A 39 LYS HE3 . 31162 1 285 . 1 . 1 40 40 ASN H H 1 8.216 . . 1 . . . . A 40 ASN H . 31162 1 286 . 1 . 1 40 40 ASN HA H 1 4.466 . . 1 . . . . A 40 ASN HA . 31162 1 287 . 1 . 1 40 40 ASN HB2 H 1 2.896 . . 2 . . . . A 40 ASN HB2 . 31162 1 288 . 1 . 1 40 40 ASN HB3 H 1 2.754 . . 2 . . . . A 40 ASN HB3 . 31162 1 289 . 1 . 1 40 40 ASN HD21 H 1 6.979 . . 2 . . . . A 40 ASN HD21 . 31162 1 290 . 1 . 1 40 40 ASN HD22 H 1 7.578 . . 2 . . . . A 40 ASN HD22 . 31162 1 291 . 1 . 1 41 41 GLU H H 1 7.951 . . 1 . . . . A 41 GLU H . 31162 1 292 . 1 . 1 41 41 GLU HA H 1 4.079 . . 1 . . . . A 41 GLU HA . 31162 1 293 . 1 . 1 41 41 GLU HB2 H 1 2.298 . . 2 . . . . A 41 GLU HB2 . 31162 1 294 . 1 . 1 41 41 GLU HB3 H 1 2.298 . . 2 . . . . A 41 GLU HB3 . 31162 1 295 . 1 . 1 41 41 GLU HG2 H 1 2.410 . . 2 . . . . A 41 GLU HG2 . 31162 1 296 . 1 . 1 41 41 GLU HG3 H 1 2.410 . . 2 . . . . A 41 GLU HG3 . 31162 1 297 . 1 . 1 42 42 ILE H H 1 7.976 . . 1 . . . . A 42 ILE H . 31162 1 298 . 1 . 1 42 42 ILE HA H 1 3.903 . . 1 . . . . A 42 ILE HA . 31162 1 299 . 1 . 1 42 42 ILE HG12 H 1 1.085 . . 2 . . . . A 42 ILE HG12 . 31162 1 300 . 1 . 1 42 42 ILE HG13 H 1 0.938 . . 2 . . . . A 42 ILE HG13 . 31162 1 301 . 1 . 1 42 42 ILE HG21 H 1 0.708 . . 1 . . . . A 42 ILE HG21 . 31162 1 302 . 1 . 1 42 42 ILE HG22 H 1 0.708 . . 1 . . . . A 42 ILE HG22 . 31162 1 303 . 1 . 1 42 42 ILE HG23 H 1 0.708 . . 1 . . . . A 42 ILE HG23 . 31162 1 304 . 1 . 1 42 42 ILE HD11 H 1 0.791 . . 1 . . . . A 42 ILE HD11 . 31162 1 305 . 1 . 1 42 42 ILE HD12 H 1 0.791 . . 1 . . . . A 42 ILE HD12 . 31162 1 306 . 1 . 1 42 42 ILE HD13 H 1 0.791 . . 1 . . . . A 42 ILE HD13 . 31162 1 307 . 1 . 1 43 43 LEU H H 1 8.233 . . 1 . . . . A 43 LEU H . 31162 1 308 . 1 . 1 43 43 LEU HA H 1 4.012 . . 1 . . . . A 43 LEU HA . 31162 1 309 . 1 . 1 43 43 LEU HB2 H 1 1.874 . . 2 . . . . A 43 LEU HB2 . 31162 1 310 . 1 . 1 43 43 LEU HB3 H 1 1.481 . . 2 . . . . A 43 LEU HB3 . 31162 1 311 . 1 . 1 43 43 LEU HG H 1 1.707 . . 1 . . . . A 43 LEU HG . 31162 1 312 . 1 . 1 43 43 LEU HD11 H 1 0.792 . . 2 . . . . A 43 LEU HD11 . 31162 1 313 . 1 . 1 43 43 LEU HD12 H 1 0.792 . . 2 . . . . A 43 LEU HD12 . 31162 1 314 . 1 . 1 43 43 LEU HD13 H 1 0.792 . . 2 . . . . A 43 LEU HD13 . 31162 1 315 . 1 . 1 43 43 LEU HD21 H 1 0.842 . . 2 . . . . A 43 LEU HD21 . 31162 1 316 . 1 . 1 43 43 LEU HD22 H 1 0.842 . . 2 . . . . A 43 LEU HD22 . 31162 1 317 . 1 . 1 43 43 LEU HD23 H 1 0.842 . . 2 . . . . A 43 LEU HD23 . 31162 1 318 . 1 . 1 44 44 LYS H H 1 7.952 . . 1 . . . . A 44 LYS H . 31162 1 319 . 1 . 1 44 44 LYS HA H 1 4.100 . . 1 . . . . A 44 LYS HA . 31162 1 320 . 1 . 1 44 44 LYS HB2 H 1 1.905 . . 2 . . . . A 44 LYS HB2 . 31162 1 321 . 1 . 1 44 44 LYS HB3 H 1 1.905 . . 2 . . . . A 44 LYS HB3 . 31162 1 322 . 1 . 1 44 44 LYS HG2 H 1 1.544 . . 2 . . . . A 44 LYS HG2 . 31162 1 323 . 1 . 1 44 44 LYS HG3 H 1 1.544 . . 2 . . . . A 44 LYS HG3 . 31162 1 324 . 1 . 1 44 44 LYS HD2 H 1 1.678 . . 2 . . . . A 44 LYS HD2 . 31162 1 325 . 1 . 1 44 44 LYS HD3 H 1 1.678 . . 2 . . . . A 44 LYS HD3 . 31162 1 326 . 1 . 1 44 44 LYS HE2 H 1 2.961 . . 2 . . . . A 44 LYS HE2 . 31162 1 327 . 1 . 1 44 44 LYS HE3 H 1 2.961 . . 2 . . . . A 44 LYS HE3 . 31162 1 328 . 1 . 1 45 45 ALA H H 1 7.872 . . 1 . . . . A 45 ALA H . 31162 1 329 . 1 . 1 45 45 ALA HA H 1 4.206 . . 1 . . . . A 45 ALA HA . 31162 1 330 . 1 . 1 45 45 ALA HB1 H 1 1.484 . . 1 . . . . A 45 ALA HB1 . 31162 1 331 . 1 . 1 45 45 ALA HB2 H 1 1.484 . . 1 . . . . A 45 ALA HB2 . 31162 1 332 . 1 . 1 45 45 ALA HB3 H 1 1.484 . . 1 . . . . A 45 ALA HB3 . 31162 1 333 . 1 . 1 46 46 HIS H H 1 8.204 . . 1 . . . . A 46 HIS H . 31162 1 334 . 1 . 1 46 46 HIS HA H 1 4.522 . . 1 . . . . A 46 HIS HA . 31162 1 335 . 1 . 1 46 46 HIS HB2 H 1 3.378 . . 2 . . . . A 46 HIS HB2 . 31162 1 336 . 1 . 1 46 46 HIS HB3 H 1 3.119 . . 2 . . . . A 46 HIS HB3 . 31162 1 337 . 1 . 1 46 46 HIS HD2 H 1 7.388 . . 1 . . . . A 46 HIS HD2 . 31162 1 338 . 1 . 1 46 46 HIS HE1 H 1 8.495 . . 1 . . . . A 46 HIS HE1 . 31162 1 339 . 1 . 1 47 47 ALA H H 1 7.857 . . 1 . . . . A 47 ALA H . 31162 1 340 . 1 . 1 47 47 ALA HA H 1 4.243 . . 1 . . . . A 47 ALA HA . 31162 1 341 . 1 . 1 47 47 ALA HB1 H 1 1.486 . . 1 . . . . A 47 ALA HB1 . 31162 1 342 . 1 . 1 47 47 ALA HB2 H 1 1.486 . . 1 . . . . A 47 ALA HB2 . 31162 1 343 . 1 . 1 47 47 ALA HB3 H 1 1.486 . . 1 . . . . A 47 ALA HB3 . 31162 1 344 . 1 . 1 48 48 NH2 HN1 H 1 7.205 . . 2 . . . . A 48 NH2 HN1 . 31162 1 345 . 1 . 1 48 48 NH2 HN2 H 1 7.387 . . 2 . . . . A 48 NH2 HN2 . 31162 1 stop_ save_