data_4153 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4153 _Entry.Title ; High-Resolution Solution Structure of the Retinoid X Receptor DNA-Binding Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-06-24 _Entry.Accession_date 1998-06-24 _Entry.Last_release_date 1998-06-24 _Entry.Original_release_date 1998-06-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Signe Holmbeck . M.A. . . 4153 2 M. Foster . P. . . 4153 3 D. Casimiro . R. . . 4153 4 D. Sem . . . . 4153 5 H. Dyson . J. . . 4153 6 Peter Wright . E. . . 4153 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4153 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 254 4153 '15N chemical shifts' 84 4153 '1H chemical shifts' 525 4153 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 . . 2000-06-30 . original BMRB . 4153 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4153 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98365498 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; High-Resolution Solution Structure of the Retinoid X Receptor DNA-Binding Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 281 _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 271 _Citation.Page_last 284 _Citation.Year 1998 _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 Signe Holmbeck . M.A. . . 4153 1 2 M. Foster . P. . . 4153 1 3 D. Casimiro . R. . . 4153 1 4 D. Sem . S. . . 4153 1 5 H. Dyson . J. . . 4153 1 6 Peter Wright . E. . . 4153 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'nuclear horomone receptor' 4153 1 'transcription factor' 4153 1 zinc-finger 4153 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_RXR-DBD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_RXR-DBD _Assembly.Entry_ID 4153 _Assembly.ID 1 _Assembly.Name 'Retinoid-X-Receptor -alpha DNA Binding domain' _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 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4153 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RXR-DBD 1 $RXR-DBD . . . native . . . . . 4153 1 2 'Zn 1' 2 $ZN . . . native . . . . . 4153 1 3 'Zn 2' 2 $ZN . . . native . . . . . 4153 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 CYS 6 6 SG . 2 'Zn 1' 2 ZN 1 1 ZN . . . . . . . . . . . . 4153 1 2 coordinate single . 1 . 1 CYS 9 9 SG . 2 'Zn 1' 2 ZN 1 1 ZN . . . . . . . . . . . . 4153 1 3 coordinate single . 1 . 1 CYS 23 23 SG . 2 'Zn 1' 2 ZN 1 1 ZN . . . . . . . . . . . . 4153 1 4 coordinate single . 1 . 1 CYS 26 26 SG . 2 'Zn 1' 2 ZN 1 1 ZN . . . . . . . . . . . . 4153 1 5 coordinate single . 1 . 1 CYS 42 42 SG . 3 'Zn 2' 2 ZN 1 1 ZN . . . . . . . . . . . . 4153 1 6 coordinate single . 1 . 1 CYS 48 48 SG . 3 'Zn 2' 2 ZN 1 1 ZN . . . . . . . . . . . . 4153 1 7 coordinate single . 1 . 1 CYS 58 58 SG . 3 'Zn 2' 2 ZN 1 1 ZN . . . . . . . . . . . . 4153 1 8 coordinate single . 1 . 1 CYS 61 61 SG . 3 'Zn 2' 2 ZN 1 1 ZN . . . . . . . . . . . . 4153 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 6 6 . . . . . 4153 1 2 . 1 1 CYS 9 9 . . . . . 4153 1 3 . 1 1 CYS 23 23 . . . . . 4153 1 4 . 1 1 CYS 26 26 . . . . . 4153 1 5 . 1 1 CYS 42 42 . . . . . 4153 1 6 . 1 1 CYS 48 48 . . . . . 4153 1 7 . 1 1 CYS 58 58 . . . . . 4153 1 8 . 1 1 CYS 61 61 . . . . . 4153 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID RXR-DBD abbreviation 4153 1 'Retinoid-X-Receptor -alpha DNA Binding domain' system 4153 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcription factor' 4153 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RXR-DBD _Entity.Sf_category entity _Entity.Sf_framecode RXR-DBD _Entity.Entry_ID 4153 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RXR-alpha _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 ; FTKHICAICGDRSSGKHYGV YSCEGCKGFFKRTVRKDLTY TCRDNKDCLIDKRQRNRCQY CRYQKALAMGMKREAVQEER QRX ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C 195 A' variant 4153 1 RXR abbreviation 4153 1 RXR-alpha common 4153 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 4153 1 2 . THR . 4153 1 3 . LYS . 4153 1 4 . HIS . 4153 1 5 . ILE . 4153 1 6 . CYS . 4153 1 7 . ALA . 4153 1 8 . ILE . 4153 1 9 . CYS . 4153 1 10 . GLY . 4153 1 11 . ASP . 4153 1 12 . ARG . 4153 1 13 . SER . 4153 1 14 . SER . 4153 1 15 . GLY . 4153 1 16 . LYS . 4153 1 17 . HIS . 4153 1 18 . TYR . 4153 1 19 . GLY . 4153 1 20 . VAL . 4153 1 21 . TYR . 4153 1 22 . SER . 4153 1 23 . CYS . 4153 1 24 . GLU . 4153 1 25 . GLY . 4153 1 26 . CYS . 4153 1 27 . LYS . 4153 1 28 . GLY . 4153 1 29 . PHE . 4153 1 30 . PHE . 4153 1 31 . LYS . 4153 1 32 . ARG . 4153 1 33 . THR . 4153 1 34 . VAL . 4153 1 35 . ARG . 4153 1 36 . LYS . 4153 1 37 . ASP . 4153 1 38 . LEU . 4153 1 39 . THR . 4153 1 40 . TYR . 4153 1 41 . THR . 4153 1 42 . CYS . 4153 1 43 . ARG . 4153 1 44 . ASP . 4153 1 45 . ASN . 4153 1 46 . LYS . 4153 1 47 . ASP . 4153 1 48 . CYS . 4153 1 49 . LEU . 4153 1 50 . ILE . 4153 1 51 . ASP . 4153 1 52 . LYS . 4153 1 53 . ARG . 4153 1 54 . GLN . 4153 1 55 . ARG . 4153 1 56 . ASN . 4153 1 57 . ARG . 4153 1 58 . CYS . 4153 1 59 . GLN . 4153 1 60 . TYR . 4153 1 61 . CYS . 4153 1 62 . ARG . 4153 1 63 . TYR . 4153 1 64 . GLN . 4153 1 65 . LYS . 4153 1 66 . ALA . 4153 1 67 . LEU . 4153 1 68 . ALA . 4153 1 69 . MET . 4153 1 70 . GLY . 4153 1 71 . MET . 4153 1 72 . LYS . 4153 1 73 . ARG . 4153 1 74 . GLU . 4153 1 75 . ALA . 4153 1 76 . VAL . 4153 1 77 . GLN . 4153 1 78 . GLU . 4153 1 79 . GLU . 4153 1 80 . ARG . 4153 1 81 . GLN . 4153 1 82 . ARG . 4153 1 83 . NVA . 4153 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 . PHE 1 1 4153 1 . THR 2 2 4153 1 . LYS 3 3 4153 1 . HIS 4 4 4153 1 . ILE 5 5 4153 1 . CYS 6 6 4153 1 . ALA 7 7 4153 1 . ILE 8 8 4153 1 . CYS 9 9 4153 1 . GLY 10 10 4153 1 . ASP 11 11 4153 1 . ARG 12 12 4153 1 . SER 13 13 4153 1 . SER 14 14 4153 1 . GLY 15 15 4153 1 . LYS 16 16 4153 1 . HIS 17 17 4153 1 . TYR 18 18 4153 1 . GLY 19 19 4153 1 . VAL 20 20 4153 1 . TYR 21 21 4153 1 . SER 22 22 4153 1 . CYS 23 23 4153 1 . GLU 24 24 4153 1 . GLY 25 25 4153 1 . CYS 26 26 4153 1 . LYS 27 27 4153 1 . GLY 28 28 4153 1 . PHE 29 29 4153 1 . PHE 30 30 4153 1 . LYS 31 31 4153 1 . ARG 32 32 4153 1 . THR 33 33 4153 1 . VAL 34 34 4153 1 . ARG 35 35 4153 1 . LYS 36 36 4153 1 . ASP 37 37 4153 1 . LEU 38 38 4153 1 . THR 39 39 4153 1 . TYR 40 40 4153 1 . THR 41 41 4153 1 . CYS 42 42 4153 1 . ARG 43 43 4153 1 . ASP 44 44 4153 1 . ASN 45 45 4153 1 . LYS 46 46 4153 1 . ASP 47 47 4153 1 . CYS 48 48 4153 1 . LEU 49 49 4153 1 . ILE 50 50 4153 1 . ASP 51 51 4153 1 . LYS 52 52 4153 1 . ARG 53 53 4153 1 . GLN 54 54 4153 1 . ARG 55 55 4153 1 . ASN 56 56 4153 1 . ARG 57 57 4153 1 . CYS 58 58 4153 1 . GLN 59 59 4153 1 . TYR 60 60 4153 1 . CYS 61 61 4153 1 . ARG 62 62 4153 1 . TYR 63 63 4153 1 . GLN 64 64 4153 1 . LYS 65 65 4153 1 . ALA 66 66 4153 1 . LEU 67 67 4153 1 . ALA 68 68 4153 1 . MET 69 69 4153 1 . GLY 70 70 4153 1 . MET 71 71 4153 1 . LYS 72 72 4153 1 . ARG 73 73 4153 1 . GLU 74 74 4153 1 . ALA 75 75 4153 1 . VAL 76 76 4153 1 . GLN 77 77 4153 1 . GLU 78 78 4153 1 . GLU 79 79 4153 1 . ARG 80 80 4153 1 . GLN 81 81 4153 1 . ARG 82 82 4153 1 . NVA 83 83 4153 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4153 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . ZN . 4153 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4153 _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 $RXR-DBD . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . 'c-Myc and Max are nuclear proteins' . pKM536 camB 'from P. putida camphor hydroxylase system' 4153 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 4153 _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 $RXR-DBD . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . 4153 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NVA _Chem_comp.Entry_ID 4153 _Chem_comp.ID NVA _Chem_comp.Provenance PDB _Chem_comp.Name NORVALINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NVA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces 2PI _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code NVA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID VAL _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 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 1B6H _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 8 15:41:50 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4153 NVA CCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4153 NVA CCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4153 NVA CCC[CH](N)C(O)=O SMILES CACTVS 3.341 4153 NVA InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI InChI 1.03 4153 NVA O=C(O)C(N)CCC SMILES ACDLabs 10.04 4153 NVA SNDPXSYFESPGGJ-BYPYZUCNSA-N InChIKey InChI 1.03 4153 NVA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminopentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4153 NVA L-norvaline 'SYSTEMATIC NAME' ACDLabs 10.04 4153 NVA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 5.052 . 19.622 . 15.370 . -1.741 0.351 -0.140 1 . 4153 NVA CA . CA . . C . . S 0 . . . . no no . . . . 3.957 . 20.256 . 16.086 . -0.286 0.521 -0.257 2 . 4153 NVA CB . CB . . C . . N 0 . . . . no no . . . . 4.313 . 21.718 . 16.419 . 0.406 -0.225 0.884 3 . 4153 NVA CG . CG . . C . . N 0 . . . . no no . . . . 5.354 . 21.645 . 17.583 . -0.067 0.339 2.225 4 . 4153 NVA CD . CD . . C . . N 0 . . . . no no . . . . 5.527 . 22.988 . 18.243 . 0.626 -0.406 3.366 5 . 4153 NVA C . C . . C . . N 0 . . . . no no . . . . 2.649 . 20.239 . 15.314 . 0.179 -0.035 -1.577 6 . 4153 NVA O . O . . O . . N 0 . . . . no no . . . . 2.621 . 20.539 . 14.126 . -0.413 -0.955 -2.088 7 . 4153 NVA OXT . OXT . . O . . N 0 . . . . no yes . . . . 1.578 . 19.885 . 16.021 . 1.254 0.490 -2.185 8 . 4153 NVA H . H . . H . . N 0 . . . . no no . . . . 4.816 . 18.654 . 15.149 . -1.993 0.640 0.793 9 . 4153 NVA H2 . H2 . . H . . N 0 . . . . no yes . . . . 5.932 . 19.692 . 15.880 . -1.923 -0.639 -0.196 10 . 4153 NVA HA . HA . . H . . N 0 . . . . no no . . . . 3.810 . 19.660 . 17.017 . -0.038 1.581 -0.201 11 . 4153 NVA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 4.667 . 22.303 . 15.538 . 1.485 -0.099 0.798 12 . 4153 NVA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 3.425 . 22.352 . 16.651 . 0.158 -1.285 0.829 13 . 4153 NVA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 5.086 . 20.855 . 18.323 . -1.146 0.214 2.311 14 . 4153 NVA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 6.328 . 21.230 . 17.235 . 0.180 1.399 2.280 15 . 4153 NVA HD1 . HD1 . . H . . N 0 . . . . no no . . . . 6.269 . 22.935 . 19.073 . 0.288 -0.004 4.321 16 . 4153 NVA HD2 . HD2 . . H . . N 0 . . . . no no . . . . 5.794 . 23.777 . 17.502 . 0.378 -1.466 3.311 17 . 4153 NVA HD3 . HD3 . . H . . N 0 . . . . no no . . . . 4.552 . 23.403 . 18.590 . 1.705 -0.281 3.280 18 . 4153 NVA HXT . HXT . . H . . N 0 . . . . no yes . . . . 0.759 . 19.874 . 15.538 . 1.553 0.133 -3.033 19 . 4153 NVA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4153 NVA 2 . SING N H no N 2 . 4153 NVA 3 . SING N H2 no N 3 . 4153 NVA 4 . SING CA CB no N 4 . 4153 NVA 5 . SING CA C no N 5 . 4153 NVA 6 . SING CA HA no N 6 . 4153 NVA 7 . SING CB CG no N 7 . 4153 NVA 8 . SING CB HB2 no N 8 . 4153 NVA 9 . SING CB HB3 no N 9 . 4153 NVA 10 . SING CG CD no N 10 . 4153 NVA 11 . SING CG HG2 no N 11 . 4153 NVA 12 . SING CG HG3 no N 12 . 4153 NVA 13 . SING CD HD1 no N 13 . 4153 NVA 14 . SING CD HD2 no N 14 . 4153 NVA 15 . SING CD HD3 no N 15 . 4153 NVA 16 . DOUB C O no N 16 . 4153 NVA 17 . SING C OXT no N 17 . 4153 NVA 18 . SING OXT HXT no N 18 . 4153 NVA stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 4153 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 8 15:46:38 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 4153 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4153 ZN [Zn++] SMILES CACTVS 3.341 4153 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4153 ZN [Zn+2] SMILES ACDLabs 10.04 4153 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4153 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4153 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 4153 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4153 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4153 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4153 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RXR-alpha . . . 1 $RXR-DBD . . 1.7 . . mM . . . . 4153 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4153 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 4153 1 pH 6.6 0.2 n/a 4153 1 temperature 300 0.5 K 4153 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4153 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4153 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4153 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_one Bruker AMX . 500 . . . 4153 1 2 NMR_spectrometer_two Bruker DMX . 600 . . . 4153 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 4153 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 CBCA(CO)NH . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 2 HBHA(CBCACO)NH . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 3 CBCANH . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 4 C(CO)NH-TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 5 HCCH-COSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 6 HCCH-TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 7 '13C-EDITED NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 8 '15N-EDITED NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 9 '15N-EDITED TOCSY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 10 HNHA . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 11 HNHB . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 12 HACAHB-COSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 13 13C-13CO . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 14 '13C-15N SPIN ECHO DIFFERENCE CT-HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4153 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4153 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 . indirect 0.251449530 . . . . . 4153 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 . direct 1.0 . . . . . 4153 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 4153 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4153 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 CBCA(CO)NH 1 $sample_one . 4153 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 PHE CA C 13 55.82 . . 1 . . . . . . . . . 4153 1 2 . 1 1 1 1 PHE HA H 1 4.75 . . 1 . . . . . . . . . 4153 1 3 . 1 1 1 1 PHE CB C 13 37.62 . . 1 . . . . . . . . . 4153 1 4 . 1 1 1 1 PHE HB2 H 1 3.06 . . 2 . . . . . . . . . 4153 1 5 . 1 1 1 1 PHE HB3 H 1 3.14 . . 2 . . . . . . . . . 4153 1 6 . 1 1 2 2 THR CA C 13 59.64 . . 1 . . . . . . . . . 4153 1 7 . 1 1 2 2 THR N N 15 116.17 . . 1 . . . . . . . . . 4153 1 8 . 1 1 2 2 THR CB C 13 67.66 . . 1 . . . . . . . . . 4153 1 9 . 1 1 2 2 THR CG2 C 13 19.48 . . 1 . . . . . . . . . 4153 1 10 . 1 1 2 2 THR HA H 1 4.23 . . 1 . . . . . . . . . 4153 1 11 . 1 1 2 2 THR H H 1 8.32 . . 1 . . . . . . . . . 4153 1 12 . 1 1 2 2 THR HB H 1 4.05 . . 1 . . . . . . . . . 4153 1 13 . 1 1 2 2 THR HG21 H 1 1.03 . . 1 . . . . . . . . . 4153 1 14 . 1 1 2 2 THR HG22 H 1 1.03 . . 1 . . . . . . . . . 4153 1 15 . 1 1 2 2 THR HG23 H 1 1.03 . . 1 . . . . . . . . . 4153 1 16 . 1 1 3 3 LYS CA C 13 54.37 . . 1 . . . . . . . . . 4153 1 17 . 1 1 3 3 LYS N N 15 122.91 . . 1 . . . . . . . . . 4153 1 18 . 1 1 3 3 LYS CB C 13 30.35 . . 1 . . . . . . . . . 4153 1 19 . 1 1 3 3 LYS CG C 13 22.77 . . 1 . . . . . . . . . 4153 1 20 . 1 1 3 3 LYS CD C 13 27.31 . . 1 . . . . . . . . . 4153 1 21 . 1 1 3 3 LYS CE C 13 39.72 . . 1 . . . . . . . . . 4153 1 22 . 1 1 3 3 LYS HA H 1 3.88 . . 1 . . . . . . . . . 4153 1 23 . 1 1 3 3 LYS H H 1 8.03 . . 1 . . . . . . . . . 4153 1 24 . 1 1 3 3 LYS HB2 H 1 1.38 . . 2 . . . . . . . . . 4153 1 25 . 1 1 3 3 LYS HB3 H 1 1.49 . . 2 . . . . . . . . . 4153 1 26 . 1 1 3 3 LYS HG2 H 1 1.10 . . 1 . . . . . . . . . 4153 1 27 . 1 1 3 3 LYS HG3 H 1 1.10 . . 1 . . . . . . . . . 4153 1 28 . 1 1 3 3 LYS HD2 H 1 1.55 . . 1 . . . . . . . . . 4153 1 29 . 1 1 3 3 LYS HD3 H 1 1.55 . . 1 . . . . . . . . . 4153 1 30 . 1 1 3 3 LYS HE2 H 1 2.89 . . 1 . . . . . . . . . 4153 1 31 . 1 1 3 3 LYS HE3 H 1 2.89 . . 1 . . . . . . . . . 4153 1 32 . 1 1 4 4 HIS CA C 13 53.95 . . 1 . . . . . . . . . 4153 1 33 . 1 1 4 4 HIS N N 15 118.37 . . 1 . . . . . . . . . 4153 1 34 . 1 1 4 4 HIS CB C 13 29.26 . . 1 . . . . . . . . . 4153 1 35 . 1 1 4 4 HIS CD2 C 13 117.94 . . 1 . . . . . . . . . 4153 1 36 . 1 1 4 4 HIS HA H 1 4.48 . . 1 . . . . . . . . . 4153 1 37 . 1 1 4 4 HIS H H 1 8.11 . . 1 . . . . . . . . . 4153 1 38 . 1 1 4 4 HIS HB2 H 1 2.60 . . 1 . . . . . . . . . 4153 1 39 . 1 1 4 4 HIS HB3 H 1 2.60 . . 1 . . . . . . . . . 4153 1 40 . 1 1 4 4 HIS HD1 H 1 6.74 . . 3 . . . . . . . . . 4153 1 41 . 1 1 5 5 ILE CA C 13 57.42 . . 1 . . . . . . . . . 4153 1 42 . 1 1 5 5 ILE N N 15 119.55 . . 1 . . . . . . . . . 4153 1 43 . 1 1 5 5 ILE CB C 13 38.64 . . 1 . . . . . . . . . 4153 1 44 . 1 1 5 5 ILE CG2 C 13 15.91 . . 1 . . . . . . . . . 4153 1 45 . 1 1 5 5 ILE CG1 C 13 23.96 . . 1 . . . . . . . . . 4153 1 46 . 1 1 5 5 ILE CD1 C 13 10.97 . . 1 . . . . . . . . . 4153 1 47 . 1 1 5 5 ILE HA H 1 4.50 . . 1 . . . . . . . . . 4153 1 48 . 1 1 5 5 ILE H H 1 8.04 . . 1 . . . . . . . . . 4153 1 49 . 1 1 5 5 ILE HB H 1 1.68 . . 1 . . . . . . . . . 4153 1 50 . 1 1 5 5 ILE HG21 H 1 0.78 . . 1 . . . . . . . . . 4153 1 51 . 1 1 5 5 ILE HG22 H 1 0.78 . . 1 . . . . . . . . . 4153 1 52 . 1 1 5 5 ILE HG23 H 1 0.78 . . 1 . . . . . . . . . 4153 1 53 . 1 1 5 5 ILE HG12 H 1 1.01 . . 2 . . . . . . . . . 4153 1 54 . 1 1 5 5 ILE HG13 H 1 1.17 . . 2 . . . . . . . . . 4153 1 55 . 1 1 5 5 ILE HD11 H 1 0.78 . . 1 . . . . . . . . . 4153 1 56 . 1 1 5 5 ILE HD12 H 1 0.78 . . 1 . . . . . . . . . 4153 1 57 . 1 1 5 5 ILE HD13 H 1 0.78 . . 1 . . . . . . . . . 4153 1 58 . 1 1 6 6 CYS CA C 13 57.45 . . 1 . . . . . . . . . 4153 1 59 . 1 1 6 6 CYS N N 15 124.13 . . 1 . . . . . . . . . 4153 1 60 . 1 1 6 6 CYS CB C 13 28.78 . . 1 . . . . . . . . . 4153 1 61 . 1 1 6 6 CYS HA H 1 4.06 . . 1 . . . . . . . . . 4153 1 62 . 1 1 6 6 CYS H H 1 9.53 . . 1 . . . . . . . . . 4153 1 63 . 1 1 6 6 CYS HB2 H 1 3.24 . . 2 . . . . . . . . . 4153 1 64 . 1 1 6 6 CYS HB3 H 1 2.56 . . 2 . . . . . . . . . 4153 1 65 . 1 1 7 7 ALA N N 15 110.46 . . 1 . . . . . . . . . 4153 1 66 . 1 1 7 7 ALA CA C 13 52.31 . . 1 . . . . . . . . . 4153 1 67 . 1 1 7 7 ALA CB C 13 17.44 . . 1 . . . . . . . . . 4153 1 68 . 1 1 7 7 ALA H H 1 9.02 . . 1 . . . . . . . . . 4153 1 69 . 1 1 7 7 ALA HA H 1 4.16 . . 1 . . . . . . . . . 4153 1 70 . 1 1 7 7 ALA HB1 H 1 1.58 . . 1 . . . . . . . . . 4153 1 71 . 1 1 7 7 ALA HB2 H 1 1.58 . . 1 . . . . . . . . . 4153 1 72 . 1 1 7 7 ALA HB3 H 1 1.58 . . 1 . . . . . . . . . 4153 1 73 . 1 1 8 8 ILE N N 15 117.41 . . 1 . . . . . . . . . 4153 1 74 . 1 1 8 8 ILE CA C 13 62.19 . . 1 . . . . . . . . . 4153 1 75 . 1 1 8 8 ILE CB C 13 35.86 . . 1 . . . . . . . . . 4153 1 76 . 1 1 8 8 ILE CG1 C 13 28.92 . . 1 . . . . . . . . . 4153 1 77 . 1 1 8 8 ILE CG2 C 13 18.98 . . 1 . . . . . . . . . 4153 1 78 . 1 1 8 8 ILE CD1 C 13 14.12 . . 1 . . . . . . . . . 4153 1 79 . 1 1 8 8 ILE H H 1 8.84 . . 1 . . . . . . . . . 4153 1 80 . 1 1 8 8 ILE HA H 1 3.86 . . 1 . . . . . . . . . 4153 1 81 . 1 1 8 8 ILE HB H 1 2.66 . . 1 . . . . . . . . . 4153 1 82 . 1 1 8 8 ILE HG21 H 1 0.87 . . 1 . . . . . . . . . 4153 1 83 . 1 1 8 8 ILE HG22 H 1 0.87 . . 1 . . . . . . . . . 4153 1 84 . 1 1 8 8 ILE HG23 H 1 0.87 . . 1 . . . . . . . . . 4153 1 85 . 1 1 8 8 ILE HG12 H 1 1.01 . . 1 . . . . . . . . . 4153 1 86 . 1 1 8 8 ILE HG13 H 1 1.36 . . 1 . . . . . . . . . 4153 1 87 . 1 1 8 8 ILE HD11 H 1 1.02 . . 1 . . . . . . . . . 4153 1 88 . 1 1 8 8 ILE HD12 H 1 1.02 . . 1 . . . . . . . . . 4153 1 89 . 1 1 8 8 ILE HD13 H 1 1.02 . . 1 . . . . . . . . . 4153 1 90 . 1 1 9 9 CYS N N 15 117.43 . . 1 . . . . . . . . . 4153 1 91 . 1 1 9 9 CYS CA C 13 56.79 . . 1 . . . . . . . . . 4153 1 92 . 1 1 9 9 CYS CB C 13 32.27 . . 1 . . . . . . . . . 4153 1 93 . 1 1 9 9 CYS H H 1 8.46 . . 1 . . . . . . . . . 4153 1 94 . 1 1 9 9 CYS HA H 1 4.93 . . 1 . . . . . . . . . 4153 1 95 . 1 1 9 9 CYS HB2 H 1 2.90 . . 1 . . . . . . . . . 4153 1 96 . 1 1 9 9 CYS HB3 H 1 2.15 . . 1 . . . . . . . . . 4153 1 97 . 1 1 10 10 GLY N N 15 110.46 . . 1 . . . . . . . . . 4153 1 98 . 1 1 10 10 GLY CA C 13 44.21 . . 1 . . . . . . . . . 4153 1 99 . 1 1 10 10 GLY H H 1 7.90 . . 1 . . . . . . . . . 4153 1 100 . 1 1 10 10 GLY HA2 H 1 4.33 . . 2 . . . . . . . . . 4153 1 101 . 1 1 10 10 GLY HA3 H 1 3.83 . . 2 . . . . . . . . . 4153 1 102 . 1 1 11 11 ASP N N 15 121.81 . . 1 . . . . . . . . . 4153 1 103 . 1 1 11 11 ASP CA C 13 51.38 . . 1 . . . . . . . . . 4153 1 104 . 1 1 11 11 ASP CB C 13 40.10 . . 1 . . . . . . . . . 4153 1 105 . 1 1 11 11 ASP H H 1 8.82 . . 1 . . . . . . . . . 4153 1 106 . 1 1 11 11 ASP HA H 1 4.75 . . 1 . . . . . . . . . 4153 1 107 . 1 1 11 11 ASP HB3 H 1 3.05 . . 2 . . . . . . . . . 4153 1 108 . 1 1 11 11 ASP HB2 H 1 2.64 . . 2 . . . . . . . . . 4153 1 109 . 1 1 12 12 ARG N N 15 120.65 . . 1 . . . . . . . . . 4153 1 110 . 1 1 12 12 ARG CA C 13 55.60 . . 1 . . . . . . . . . 4153 1 111 . 1 1 12 12 ARG CB C 13 28.57 . . 1 . . . . . . . . . 4153 1 112 . 1 1 12 12 ARG CG C 13 25.4 . . 1 . . . . . . . . . 4153 1 113 . 1 1 12 12 ARG CD C 13 41.15 . . 1 . . . . . . . . . 4153 1 114 . 1 1 12 12 ARG H H 1 8.86 . . 1 . . . . . . . . . 4153 1 115 . 1 1 12 12 ARG HA H 1 4.17 . . 1 . . . . . . . . . 4153 1 116 . 1 1 12 12 ARG HB2 H 1 1.81 . . 1 . . . . . . . . . 4153 1 117 . 1 1 12 12 ARG HB3 H 1 1.81 . . 1 . . . . . . . . . 4153 1 118 . 1 1 12 12 ARG HG2 H 1 1.76 . . 1 . . . . . . . . . 4153 1 119 . 1 1 12 12 ARG HG3 H 1 1.76 . . 1 . . . . . . . . . 4153 1 120 . 1 1 12 12 ARG HD2 H 1 3.25 . . 1 . . . . . . . . . 4153 1 121 . 1 1 12 12 ARG HD3 H 1 3.25 . . 1 . . . . . . . . . 4153 1 122 . 1 1 13 13 SER N N 15 116.95 . . 1 . . . . . . . . . 4153 1 123 . 1 1 13 13 SER CA C 13 55.35 . . 1 . . . . . . . . . 4153 1 124 . 1 1 13 13 SER CB C 13 62.14 . . 1 . . . . . . . . . 4153 1 125 . 1 1 13 13 SER H H 1 7.93 . . 1 . . . . . . . . . 4153 1 126 . 1 1 13 13 SER HA H 1 4.22 . . 1 . . . . . . . . . 4153 1 127 . 1 1 13 13 SER HB2 H 1 3.65 . . 2 . . . . . . . . . 4153 1 128 . 1 1 13 13 SER HB3 H 1 3.33 . . 2 . . . . . . . . . 4153 1 129 . 1 1 14 14 SER N N 15 118.93 . . 1 . . . . . . . . . 4153 1 130 . 1 1 14 14 SER CA C 13 55.34 . . 1 . . . . . . . . . 4153 1 131 . 1 1 14 14 SER CB C 13 62.27 . . 1 . . . . . . . . . 4153 1 132 . 1 1 14 14 SER H H 1 9.13 . . 1 . . . . . . . . . 4153 1 133 . 1 1 14 14 SER HA H 1 4.93 . . 1 . . . . . . . . . 4153 1 134 . 1 1 14 14 SER HB2 H 1 4.34 . . 1 . . . . . . . . . 4153 1 135 . 1 1 14 14 SER HB3 H 1 3.97 . . 1 . . . . . . . . . 4153 1 136 . 1 1 15 15 GLY N N 15 110.87 . . 1 . . . . . . . . . 4153 1 137 . 1 1 15 15 GLY CA C 13 42.14 . . 1 . . . . . . . . . 4153 1 138 . 1 1 15 15 GLY H H 1 8.13 . . 1 . . . . . . . . . 4153 1 139 . 1 1 15 15 GLY HA3 H 1 3.99 . . 1 . . . . . . . . . 4153 1 140 . 1 1 15 15 GLY HA2 H 1 3.70 . . 1 . . . . . . . . . 4153 1 141 . 1 1 16 16 LYS N N 15 119.84 . . 1 . . . . . . . . . 4153 1 142 . 1 1 16 16 LYS CA C 13 53.40 . . 1 . . . . . . . . . 4153 1 143 . 1 1 16 16 LYS CB C 13 30.13 . . 1 . . . . . . . . . 4153 1 144 . 1 1 16 16 LYS CG C 13 23.35 . . 1 . . . . . . . . . 4153 1 145 . 1 1 16 16 LYS CD C 13 27.39 . . 1 . . . . . . . . . 4153 1 146 . 1 1 16 16 LYS CE C 13 39.31 . . 1 . . . . . . . . . 4153 1 147 . 1 1 16 16 LYS H H 1 7.97 . . 1 . . . . . . . . . 4153 1 148 . 1 1 16 16 LYS HA H 1 3.75 . . 1 . . . . . . . . . 4153 1 149 . 1 1 16 16 LYS HB3 H 1 1.19 . . 2 . . . . . . . . . 4153 1 150 . 1 1 16 16 LYS HB2 H 1 0.77 . . 2 . . . . . . . . . 4153 1 151 . 1 1 16 16 LYS HG3 H 1 0.32 . . 2 . . . . . . . . . 4153 1 152 . 1 1 16 16 LYS HG2 H 1 0.13 . . 2 . . . . . . . . . 4153 1 153 . 1 1 16 16 LYS HD2 H 1 1.12 . . 2 . . . . . . . . . 4153 1 154 . 1 1 16 16 LYS HD3 H 1 1.18 . . 2 . . . . . . . . . 4153 1 155 . 1 1 16 16 LYS HE2 H 1 2.40 . . 1 . . . . . . . . . 4153 1 156 . 1 1 16 16 LYS HE3 H 1 2.40 . . 1 . . . . . . . . . 4153 1 157 . 1 1 17 17 HIS N N 15 123.73 . . 1 . . . . . . . . . 4153 1 158 . 1 1 17 17 HIS CA C 13 52.49 . . 1 . . . . . . . . . 4153 1 159 . 1 1 17 17 HIS CB C 13 29.72 . . 1 . . . . . . . . . 4153 1 160 . 1 1 17 17 HIS CD2 C 13 119.35 . . 1 . . . . . . . . . 4153 1 161 . 1 1 17 17 HIS H H 1 8.43 . . 1 . . . . . . . . . 4153 1 162 . 1 1 17 17 HIS HA H 1 4.48 . . 1 . . . . . . . . . 4153 1 163 . 1 1 17 17 HIS HB3 H 1 2.65 . . 2 . . . . . . . . . 4153 1 164 . 1 1 17 17 HIS HB2 H 1 1.95 . . 2 . . . . . . . . . 4153 1 165 . 1 1 17 17 HIS HD1 H 1 7.01 . . 3 . . . . . . . . . 4153 1 166 . 1 1 18 18 TYR N N 15 120.10 . . 1 . . . . . . . . . 4153 1 167 . 1 1 18 18 TYR CA C 13 54.38 . . 1 . . . . . . . . . 4153 1 168 . 1 1 18 18 TYR CB C 13 32.90 . . 1 . . . . . . . . . 4153 1 169 . 1 1 18 18 TYR CD1 C 13 131.27 . . 3 . . . . . . . . . 4153 1 170 . 1 1 18 18 TYR CE1 C 13 116.37 . . 1 . . . . . . . . . 4153 1 171 . 1 1 18 18 TYR H H 1 9.01 . . 1 . . . . . . . . . 4153 1 172 . 1 1 18 18 TYR HA H 1 4.18 . . 1 . . . . . . . . . 4153 1 173 . 1 1 18 18 TYR HB3 H 1 3.37 . . 2 . . . . . . . . . 4153 1 174 . 1 1 18 18 TYR HB2 H 1 3.12 . . 2 . . . . . . . . . 4153 1 175 . 1 1 18 18 TYR HD1 H 1 7.02 . . 3 . . . . . . . . . 4153 1 176 . 1 1 18 18 TYR HE1 H 1 7.03 . . 3 . . . . . . . . . 4153 1 177 . 1 1 19 19 GLY N N 15 129.71 . . 1 . . . . . . . . . 4153 1 178 . 1 1 19 19 GLY CA C 13 42.44 . . 1 . . . . . . . . . 4153 1 179 . 1 1 19 19 GLY H H 1 8.21 . . 1 . . . . . . . . . 4153 1 180 . 1 1 19 19 GLY HA3 H 1 4.52 . . 2 . . . . . . . . . 4153 1 181 . 1 1 19 19 GLY HA2 H 1 3.36 . . 2 . . . . . . . . . 4153 1 182 . 1 1 20 20 VAL N N 15 117.06 . . 1 . . . . . . . . . 4153 1 183 . 1 1 20 20 VAL CA C 13 58.02 . . 1 . . . . . . . . . 4153 1 184 . 1 1 20 20 VAL CB C 13 34.63 . . 1 . . . . . . . . . 4153 1 185 . 1 1 20 20 VAL CG2 C 13 19.84 . . 2 . . . . . . . . . 4153 1 186 . 1 1 20 20 VAL CG1 C 13 19.97 . . 2 . . . . . . . . . 4153 1 187 . 1 1 20 20 VAL H H 1 7.39 . . 1 . . . . . . . . . 4153 1 188 . 1 1 20 20 VAL HA H 1 4.34 . . 1 . . . . . . . . . 4153 1 189 . 1 1 20 20 VAL HB H 1 1.82 . . 1 . . . . . . . . . 4153 1 190 . 1 1 20 20 VAL HG21 H 1 0.79 . . 2 . . . . . . . . . 4153 1 191 . 1 1 20 20 VAL HG22 H 1 0.79 . . 2 . . . . . . . . . 4153 1 192 . 1 1 20 20 VAL HG23 H 1 0.79 . . 2 . . . . . . . . . 4153 1 193 . 1 1 20 20 VAL HG11 H 1 0.64 . . 2 . . . . . . . . . 4153 1 194 . 1 1 20 20 VAL HG12 H 1 0.64 . . 2 . . . . . . . . . 4153 1 195 . 1 1 20 20 VAL HG13 H 1 0.64 . . 2 . . . . . . . . . 4153 1 196 . 1 1 21 21 TYR N N 15 127.17 . . 1 . . . . . . . . . 4153 1 197 . 1 1 21 21 TYR CA C 13 59.31 . . 1 . . . . . . . . . 4153 1 198 . 1 1 21 21 TYR CB C 13 35.18 . . 1 . . . . . . . . . 4153 1 199 . 1 1 21 21 TYR CD1 C 13 130.96 . . 1 . . . . . . . . . 4153 1 200 . 1 1 21 21 TYR CE1 C 13 116.06 . . 1 . . . . . . . . . 4153 1 201 . 1 1 21 21 TYR H H 1 8.79 . . 1 . . . . . . . . . 4153 1 202 . 1 1 21 21 TYR HA H 1 4.56 . . 1 . . . . . . . . . 4153 1 203 . 1 1 21 21 TYR HB2 H 1 2.85 . . 1 . . . . . . . . . 4153 1 204 . 1 1 21 21 TYR HB3 H 1 2.85 . . 1 . . . . . . . . . 4153 1 205 . 1 1 21 21 TYR HD1 H 1 6.95 . . 1 . . . . . . . . . 4153 1 206 . 1 1 21 21 TYR HE1 H 1 6.51 . . 1 . . . . . . . . . 4153 1 207 . 1 1 22 22 SER N N 15 116.62 . . 1 . . . . . . . . . 4153 1 208 . 1 1 22 22 SER CA C 13 54.19 . . 1 . . . . . . . . . 4153 1 209 . 1 1 22 22 SER CB C 13 65.07 . . 1 . . . . . . . . . 4153 1 210 . 1 1 22 22 SER H H 1 8.48 . . 1 . . . . . . . . . 4153 1 211 . 1 1 22 22 SER HA H 1 6.37 . . 1 . . . . . . . . . 4153 1 212 . 1 1 22 22 SER HB3 H 1 3.97 . . 2 . . . . . . . . . 4153 1 213 . 1 1 22 22 SER HB2 H 1 3.75 . . 2 . . . . . . . . . 4153 1 214 . 1 1 23 23 CYS N N 15 120.56 . . 1 . . . . . . . . . 4153 1 215 . 1 1 23 23 CYS CA C 13 55.92 . . 1 . . . . . . . . . 4153 1 216 . 1 1 23 23 CYS CB C 13 30.32 . . 1 . . . . . . . . . 4153 1 217 . 1 1 23 23 CYS H H 1 9.35 . . 1 . . . . . . . . . 4153 1 218 . 1 1 23 23 CYS HA H 1 5.24 . . 1 . . . . . . . . . 4153 1 219 . 1 1 23 23 CYS HB3 H 1 3.60 . . 2 . . . . . . . . . 4153 1 220 . 1 1 23 23 CYS HB2 H 1 2.93 . . 2 . . . . . . . . . 4153 1 221 . 1 1 24 24 GLU N N 15 120.20 . . 1 . . . . . . . . . 4153 1 222 . 1 1 24 24 GLU CA C 13 57.19 . . 1 . . . . . . . . . 4153 1 223 . 1 1 24 24 GLU CB C 13 28.16 . . 1 . . . . . . . . . 4153 1 224 . 1 1 24 24 GLU CG C 13 34.23 . . 1 . . . . . . . . . 4153 1 225 . 1 1 24 24 GLU H H 1 9.10 . . 1 . . . . . . . . . 4153 1 226 . 1 1 24 24 GLU HA H 1 3.82 . . 1 . . . . . . . . . 4153 1 227 . 1 1 24 24 GLU HB2 H 1 2.06 . . 1 . . . . . . . . . 4153 1 228 . 1 1 24 24 GLU HB3 H 1 2.06 . . 1 . . . . . . . . . 4153 1 229 . 1 1 24 24 GLU HG3 H 1 2.41 . . 2 . . . . . . . . . 4153 1 230 . 1 1 24 24 GLU HG2 H 1 2.34 . . 2 . . . . . . . . . 4153 1 231 . 1 1 25 25 GLY N N 15 111.71 . . 1 . . . . . . . . . 4153 1 232 . 1 1 25 25 GLY CA C 13 45.38 . . 1 . . . . . . . . . 4153 1 233 . 1 1 25 25 GLY H H 1 8.71 . . 1 . . . . . . . . . 4153 1 234 . 1 1 25 25 GLY HA2 H 1 3.97 . . 1 . . . . . . . . . 4153 1 235 . 1 1 25 25 GLY HA3 H 1 3.97 . . 1 . . . . . . . . . 4153 1 236 . 1 1 26 26 CYS N N 15 129.03 . . 1 . . . . . . . . . 4153 1 237 . 1 1 26 26 CYS CA C 13 63.24 . . 1 . . . . . . . . . 4153 1 238 . 1 1 26 26 CYS CB C 13 27.67 . . 1 . . . . . . . . . 4153 1 239 . 1 1 26 26 CYS H H 1 9.84 . . 1 . . . . . . . . . 4153 1 240 . 1 1 26 26 CYS HA H 1 4.13 . . 1 . . . . . . . . . 4153 1 241 . 1 1 26 26 CYS HB3 H 1 3.08 . . 1 . . . . . . . . . 4153 1 242 . 1 1 26 26 CYS HB2 H 1 3.00 . . 1 . . . . . . . . . 4153 1 243 . 1 1 27 27 LYS N N 15 120.83 . . 1 . . . . . . . . . 4153 1 244 . 1 1 27 27 LYS CA C 13 58.73 . . 1 . . . . . . . . . 4153 1 245 . 1 1 27 27 LYS CB C 13 29.80 . . 1 . . . . . . . . . 4153 1 246 . 1 1 27 27 LYS CG C 13 23.08 . . 1 . . . . . . . . . 4153 1 247 . 1 1 27 27 LYS CD C 13 27.13 . . 1 . . . . . . . . . 4153 1 248 . 1 1 27 27 LYS CE C 13 39.59 . . 1 . . . . . . . . . 4153 1 249 . 1 1 27 27 LYS H H 1 8.04 . . 1 . . . . . . . . . 4153 1 250 . 1 1 27 27 LYS HA H 1 3.95 . . 1 . . . . . . . . . 4153 1 251 . 1 1 27 27 LYS HB3 H 1 1.64 . . 1 . . . . . . . . . 4153 1 252 . 1 1 27 27 LYS HB2 H 1 1.56 . . 1 . . . . . . . . . 4153 1 253 . 1 1 27 27 LYS HG2 H 1 1.10 . . 1 . . . . . . . . . 4153 1 254 . 1 1 27 27 LYS HG3 H 1 1.10 . . 1 . . . . . . . . . 4153 1 255 . 1 1 27 27 LYS HD3 H 1 0.95 . . 1 . . . . . . . . . 4153 1 256 . 1 1 27 27 LYS HD2 H 1 0.43 . . 1 . . . . . . . . . 4153 1 257 . 1 1 27 27 LYS HE3 H 1 2.67 . . 1 . . . . . . . . . 4153 1 258 . 1 1 27 27 LYS HE2 H 1 2.57 . . 1 . . . . . . . . . 4153 1 259 . 1 1 28 28 GLY N N 15 129.41 . . 1 . . . . . . . . . 4153 1 260 . 1 1 28 28 GLY CA C 13 45.18 . . 1 . . . . . . . . . 4153 1 261 . 1 1 28 28 GLY H H 1 8.40 . . 1 . . . . . . . . . 4153 1 262 . 1 1 28 28 GLY HA3 H 1 4.06 . . 1 . . . . . . . . . 4153 1 263 . 1 1 28 28 GLY HA2 H 1 3.87 . . 1 . . . . . . . . . 4153 1 264 . 1 1 29 29 PHE N N 15 122.89 . . 1 . . . . . . . . . 4153 1 265 . 1 1 29 29 PHE CA C 13 58.76 . . 1 . . . . . . . . . 4153 1 266 . 1 1 29 29 PHE CB C 13 37.31 . . 1 . . . . . . . . . 4153 1 267 . 1 1 29 29 PHE CD1 C 13 128.29 . . 3 . . . . . . . . . 4153 1 268 . 1 1 29 29 PHE CE1 C 13 129.08 . . 3 . . . . . . . . . 4153 1 269 . 1 1 29 29 PHE CZ C 13 129.08 . . 1 . . . . . . . . . 4153 1 270 . 1 1 29 29 PHE H H 1 8.43 . . 1 . . . . . . . . . 4153 1 271 . 1 1 29 29 PHE HA H 1 4.38 . . 1 . . . . . . . . . 4153 1 272 . 1 1 29 29 PHE HB3 H 1 3.37 . . 1 . . . . . . . . . 4153 1 273 . 1 1 29 29 PHE HB2 H 1 3.17 . . 1 . . . . . . . . . 4153 1 274 . 1 1 29 29 PHE HD1 H 1 7.32 . . 3 . . . . . . . . . 4153 1 275 . 1 1 29 29 PHE HE1 H 1 7.07 . . 3 . . . . . . . . . 4153 1 276 . 1 1 29 29 PHE HZ H 1 7.66 . . 1 . . . . . . . . . 4153 1 277 . 1 1 30 30 PHE N N 15 126.80 . . 1 . . . . . . . . . 4153 1 278 . 1 1 30 30 PHE CA C 13 61.31 . . 1 . . . . . . . . . 4153 1 279 . 1 1 30 30 PHE CB C 13 38.96 . . 1 . . . . . . . . . 4153 1 280 . 1 1 30 30 PHE CE1 C 13 127.20 . . 3 . . . . . . . . . 4153 1 281 . 1 1 30 30 PHE H H 1 8.84 . . 1 . . . . . . . . . 4153 1 282 . 1 1 30 30 PHE HA H 1 3.68 . . 1 . . . . . . . . . 4153 1 283 . 1 1 30 30 PHE HB3 H 1 3.31 . . 1 . . . . . . . . . 4153 1 284 . 1 1 30 30 PHE HB2 H 1 3.24 . . 1 . . . . . . . . . 4153 1 285 . 1 1 30 30 PHE HD1 H 1 6.88 . . 3 . . . . . . . . . 4153 1 286 . 1 1 30 30 PHE HE1 H 1 6.80 . . 3 . . . . . . . . . 4153 1 287 . 1 1 30 30 PHE HZ H 1 6.88 . . 1 . . . . . . . . . 4153 1 288 . 1 1 31 31 LYS N N 15 117.67 . . 1 . . . . . . . . . 4153 1 289 . 1 1 31 31 LYS CA C 13 58.31 . . 1 . . . . . . . . . 4153 1 290 . 1 1 31 31 LYS CB C 13 30.38 . . 1 . . . . . . . . . 4153 1 291 . 1 1 31 31 LYS CG C 13 23.12 . . 1 . . . . . . . . . 4153 1 292 . 1 1 31 31 LYS CD C 13 28.12 . . 1 . . . . . . . . . 4153 1 293 . 1 1 31 31 LYS CE C 13 39.70 . . 1 . . . . . . . . . 4153 1 294 . 1 1 31 31 LYS H H 1 8.60 . . 1 . . . . . . . . . 4153 1 295 . 1 1 31 31 LYS HA H 1 3.70 . . 1 . . . . . . . . . 4153 1 296 . 1 1 31 31 LYS HB3 H 1 2.43 . . 2 . . . . . . . . . 4153 1 297 . 1 1 31 31 LYS HB2 H 1 1.97 . . 2 . . . . . . . . . 4153 1 298 . 1 1 31 31 LYS HG3 H 1 1.39 . . 2 . . . . . . . . . 4153 1 299 . 1 1 31 31 LYS HG2 H 1 1.27 . . 2 . . . . . . . . . 4153 1 300 . 1 1 31 31 LYS HD3 H 1 1.84 . . 2 . . . . . . . . . 4153 1 301 . 1 1 31 31 LYS HD2 H 1 1.76 . . 2 . . . . . . . . . 4153 1 302 . 1 1 31 31 LYS HE2 H 1 2.96 . . 1 . . . . . . . . . 4153 1 303 . 1 1 31 31 LYS HE3 H 1 2.96 . . 1 . . . . . . . . . 4153 1 304 . 1 1 32 32 ARG N N 15 117.16 . . 1 . . . . . . . . . 4153 1 305 . 1 1 32 32 ARG CA C 13 57.49 . . 1 . . . . . . . . . 4153 1 306 . 1 1 32 32 ARG CB C 13 28.34 . . 1 . . . . . . . . . 4153 1 307 . 1 1 32 32 ARG CG C 13 26.1 . . 1 . . . . . . . . . 4153 1 308 . 1 1 32 32 ARG CD C 13 41.56 . . 1 . . . . . . . . . 4153 1 309 . 1 1 32 32 ARG H H 1 8.19 . . 1 . . . . . . . . . 4153 1 310 . 1 1 32 32 ARG HA H 1 3.98 . . 1 . . . . . . . . . 4153 1 311 . 1 1 32 32 ARG HB3 H 1 1.85 . . 2 . . . . . . . . . 4153 1 312 . 1 1 32 32 ARG HB2 H 1 1.71 . . 2 . . . . . . . . . 4153 1 313 . 1 1 32 32 ARG HG2 H 1 1.54 . . 1 . . . . . . . . . 4153 1 314 . 1 1 32 32 ARG HG3 H 1 1.54 . . 1 . . . . . . . . . 4153 1 315 . 1 1 32 32 ARG HD2 H 1 3.22 . . 1 . . . . . . . . . 4153 1 316 . 1 1 32 32 ARG HD3 H 1 3.22 . . 1 . . . . . . . . . 4153 1 317 . 1 1 33 33 THR N N 15 114.39 . . 1 . . . . . . . . . 4153 1 318 . 1 1 33 33 THR CA C 13 65.35 . . 1 . . . . . . . . . 4153 1 319 . 1 1 33 33 THR CB C 13 66.92 . . 1 . . . . . . . . . 4153 1 320 . 1 1 33 33 THR CG2 C 13 19.41 . . 1 . . . . . . . . . 4153 1 321 . 1 1 33 33 THR H H 1 7.55 . . 1 . . . . . . . . . 4153 1 322 . 1 1 33 33 THR HA H 1 3.32 . . 1 . . . . . . . . . 4153 1 323 . 1 1 33 33 THR HB H 1 3.80 . . 1 . . . . . . . . . 4153 1 324 . 1 1 33 33 THR HG21 H 1 0.38 . . 1 . . . . . . . . . 4153 1 325 . 1 1 33 33 THR HG22 H 1 0.38 . . 1 . . . . . . . . . 4153 1 326 . 1 1 33 33 THR HG23 H 1 0.38 . . 1 . . . . . . . . . 4153 1 327 . 1 1 34 34 VAL N N 15 118.56 . . 1 . . . . . . . . . 4153 1 328 . 1 1 34 34 VAL CA C 13 63.64 . . 1 . . . . . . . . . 4153 1 329 . 1 1 34 34 VAL CB C 13 29.97 . . 1 . . . . . . . . . 4153 1 330 . 1 1 34 34 VAL CG2 C 13 19.01 . . 2 . . . . . . . . . 4153 1 331 . 1 1 34 34 VAL CG1 C 13 20.89 . . 2 . . . . . . . . . 4153 1 332 . 1 1 34 34 VAL H H 1 7.60 . . 1 . . . . . . . . . 4153 1 333 . 1 1 34 34 VAL HA H 1 3.42 . . 1 . . . . . . . . . 4153 1 334 . 1 1 34 34 VAL HB H 1 1.67 . . 1 . . . . . . . . . 4153 1 335 . 1 1 34 34 VAL HG21 H 1 0.73 . . 2 . . . . . . . . . 4153 1 336 . 1 1 34 34 VAL HG22 H 1 0.73 . . 2 . . . . . . . . . 4153 1 337 . 1 1 34 34 VAL HG23 H 1 0.73 . . 2 . . . . . . . . . 4153 1 338 . 1 1 34 34 VAL HG11 H 1 0.34 . . 2 . . . . . . . . . 4153 1 339 . 1 1 34 34 VAL HG12 H 1 0.34 . . 2 . . . . . . . . . 4153 1 340 . 1 1 34 34 VAL HG13 H 1 0.34 . . 2 . . . . . . . . . 4153 1 341 . 1 1 35 35 ARG N N 15 118.74 . . 1 . . . . . . . . . 4153 1 342 . 1 1 35 35 ARG CA C 13 57.70 . . 1 . . . . . . . . . 4153 1 343 . 1 1 35 35 ARG CB C 13 28.22 . . 1 . . . . . . . . . 4153 1 344 . 1 1 35 35 ARG CG C 13 26.39 . . 1 . . . . . . . . . 4153 1 345 . 1 1 35 35 ARG CD C 13 40.99 . . 1 . . . . . . . . . 4153 1 346 . 1 1 35 35 ARG H H 1 8.78 . . 1 . . . . . . . . . 4153 1 347 . 1 1 35 35 ARG HA H 1 3.89 . . 1 . . . . . . . . . 4153 1 348 . 1 1 35 35 ARG HB3 H 1 1.85 . . 2 . . . . . . . . . 4153 1 349 . 1 1 35 35 ARG HB2 H 1 1.74 . . 2 . . . . . . . . . 4153 1 350 . 1 1 35 35 ARG HG3 H 1 1.73 . . 2 . . . . . . . . . 4153 1 351 . 1 1 35 35 ARG HG2 H 1 1.48 . . 2 . . . . . . . . . 4153 1 352 . 1 1 35 35 ARG HD3 H 1 3.13 . . 2 . . . . . . . . . 4153 1 353 . 1 1 35 35 ARG HD2 H 1 3.09 . . 2 . . . . . . . . . 4153 1 354 . 1 1 36 36 LYS N N 15 114.04 . . 1 . . . . . . . . . 4153 1 355 . 1 1 36 36 LYS CA C 13 53.40 . . 1 . . . . . . . . . 4153 1 356 . 1 1 36 36 LYS CB C 13 29.26 . . 1 . . . . . . . . . 4153 1 357 . 1 1 36 36 LYS CG C 13 23.5 . . 1 . . . . . . . . . 4153 1 358 . 1 1 36 36 LYS CD C 13 26.74 . . 1 . . . . . . . . . 4153 1 359 . 1 1 36 36 LYS CE C 13 39.95 . . 1 . . . . . . . . . 4153 1 360 . 1 1 36 36 LYS H H 1 7.82 . . 1 . . . . . . . . . 4153 1 361 . 1 1 36 36 LYS HA H 1 4.28 . . 1 . . . . . . . . . 4153 1 362 . 1 1 36 36 LYS HB3 H 1 1.88 . . 2 . . . . . . . . . 4153 1 363 . 1 1 36 36 LYS HB2 H 1 1.66 . . 2 . . . . . . . . . 4153 1 364 . 1 1 36 36 LYS HG2 H 1 1.33 . . 1 . . . . . . . . . 4153 1 365 . 1 1 36 36 LYS HG3 H 1 1.33 . . 1 . . . . . . . . . 4153 1 366 . 1 1 36 36 LYS HD2 H 1 1.59 . . 1 . . . . . . . . . 4153 1 367 . 1 1 36 36 LYS HD3 H 1 1.59 . . 1 . . . . . . . . . 4153 1 368 . 1 1 36 36 LYS HE2 H 1 2.96 . . 1 . . . . . . . . . 4153 1 369 . 1 1 36 36 LYS HE3 H 1 2.96 . . 1 . . . . . . . . . 4153 1 370 . 1 1 37 37 ASP N N 15 120.74 . . 1 . . . . . . . . . 4153 1 371 . 1 1 37 37 ASP CA C 13 52.78 . . 1 . . . . . . . . . 4153 1 372 . 1 1 37 37 ASP CB C 13 37.16 . . 1 . . . . . . . . . 4153 1 373 . 1 1 37 37 ASP H H 1 7.44 . . 1 . . . . . . . . . 4153 1 374 . 1 1 37 37 ASP HA H 1 4.23 . . 1 . . . . . . . . . 4153 1 375 . 1 1 37 37 ASP HB3 H 1 2.99 . . 2 . . . . . . . . . 4153 1 376 . 1 1 37 37 ASP HB2 H 1 2.20 . . 2 . . . . . . . . . 4153 1 377 . 1 1 38 38 LEU N N 15 117.28 . . 1 . . . . . . . . . 4153 1 378 . 1 1 38 38 LEU CA C 13 52.88 . . 1 . . . . . . . . . 4153 1 379 . 1 1 38 38 LEU CB C 13 40.43 . . 1 . . . . . . . . . 4153 1 380 . 1 1 38 38 LEU CG C 13 24.9 . . 1 . . . . . . . . . 4153 1 381 . 1 1 38 38 LEU CD2 C 13 23.84 . . 2 . . . . . . . . . 4153 1 382 . 1 1 38 38 LEU CD1 C 13 20.51 . . 2 . . . . . . . . . 4153 1 383 . 1 1 38 38 LEU H H 1 7.81 . . 1 . . . . . . . . . 4153 1 384 . 1 1 38 38 LEU HA H 1 4.09 . . 1 . . . . . . . . . 4153 1 385 . 1 1 38 38 LEU HB3 H 1 1.25 . . 2 . . . . . . . . . 4153 1 386 . 1 1 38 38 LEU HB2 H 1 0.88 . . 2 . . . . . . . . . 4153 1 387 . 1 1 38 38 LEU HG H 1 1.38 . . . . . . . . . . . . 4153 1 388 . 1 1 38 38 LEU HD21 H 1 0.81 . . 2 . . . . . . . . . 4153 1 389 . 1 1 38 38 LEU HD22 H 1 0.81 . . 2 . . . . . . . . . 4153 1 390 . 1 1 38 38 LEU HD23 H 1 0.81 . . 2 . . . . . . . . . 4153 1 391 . 1 1 38 38 LEU HD11 H 1 0.71 . . 2 . . . . . . . . . 4153 1 392 . 1 1 38 38 LEU HD12 H 1 0.71 . . 2 . . . . . . . . . 4153 1 393 . 1 1 38 38 LEU HD13 H 1 0.71 . . 2 . . . . . . . . . 4153 1 394 . 1 1 39 39 THR N N 15 114.69 . . 1 . . . . . . . . . 4153 1 395 . 1 1 39 39 THR CA C 13 58.86 . . 1 . . . . . . . . . 4153 1 396 . 1 1 39 39 THR CB C 13 68.78 . . 1 . . . . . . . . . 4153 1 397 . 1 1 39 39 THR CG2 C 13 19.49 . . 1 . . . . . . . . . 4153 1 398 . 1 1 39 39 THR H H 1 7.86 . . 1 . . . . . . . . . 4153 1 399 . 1 1 39 39 THR HA H 1 3.93 . . 1 . . . . . . . . . 4153 1 400 . 1 1 39 39 THR HB H 1 3.91 . . 1 . . . . . . . . . 4153 1 401 . 1 1 39 39 THR HG21 H 1 1.08 . . 1 . . . . . . . . . 4153 1 402 . 1 1 39 39 THR HG22 H 1 1.08 . . 1 . . . . . . . . . 4153 1 403 . 1 1 39 39 THR HG23 H 1 1.08 . . 1 . . . . . . . . . 4153 1 404 . 1 1 40 40 TYR N N 15 124.42 . . 1 . . . . . . . . . 4153 1 405 . 1 1 40 40 TYR CA C 13 53.32 . . 1 . . . . . . . . . 4153 1 406 . 1 1 40 40 TYR CB C 13 40.08 . . 1 . . . . . . . . . 4153 1 407 . 1 1 40 40 TYR CD1 C 13 131.27 . . 3 . . . . . . . . . 4153 1 408 . 1 1 40 40 TYR CE1 C 13 116.06 . . 3 . . . . . . . . . 4153 1 409 . 1 1 40 40 TYR H H 1 8.65 . . 1 . . . . . . . . . 4153 1 410 . 1 1 40 40 TYR HA H 1 5.28 . . 1 . . . . . . . . . 4153 1 411 . 1 1 40 40 TYR HB3 H 1 3.55 . . 2 . . . . . . . . . 4153 1 412 . 1 1 40 40 TYR HB2 H 1 2.60 . . 2 . . . . . . . . . 4153 1 413 . 1 1 40 40 TYR HD1 H 1 7.00 . . 3 . . . . . . . . . 4153 1 414 . 1 1 40 40 TYR HE1 H 1 6.51 . . 3 . . . . . . . . . 4153 1 415 . 1 1 41 41 THR N N 15 113.44 . . 1 . . . . . . . . . 4153 1 416 . 1 1 41 41 THR CA C 13 59.16 . . 1 . . . . . . . . . 4153 1 417 . 1 1 41 41 THR CB C 13 69.63 . . 1 . . . . . . . . . 4153 1 418 . 1 1 41 41 THR CG2 C 13 19.49 . . 1 . . . . . . . . . 4153 1 419 . 1 1 41 41 THR H H 1 8.64 . . 1 . . . . . . . . . 4153 1 420 . 1 1 41 41 THR HA H 1 4.47 . . 1 . . . . . . . . . 4153 1 421 . 1 1 41 41 THR HB H 1 3.90 . . 1 . . . . . . . . . 4153 1 422 . 1 1 41 41 THR HG21 H 1 1.08 . . 1 . . . . . . . . . 4153 1 423 . 1 1 41 41 THR HG22 H 1 1.08 . . 1 . . . . . . . . . 4153 1 424 . 1 1 41 41 THR HG23 H 1 1.08 . . 1 . . . . . . . . . 4153 1 425 . 1 1 42 42 CYS N N 15 130.01 . . 1 . . . . . . . . . 4153 1 426 . 1 1 42 42 CYS CA C 13 57.73 . . 1 . . . . . . . . . 4153 1 427 . 1 1 42 42 CYS CB C 13 28.33 . . 1 . . . . . . . . . 4153 1 428 . 1 1 42 42 CYS H H 1 8.74 . . 1 . . . . . . . . . 4153 1 429 . 1 1 42 42 CYS HA H 1 4.49 . . 1 . . . . . . . . . 4153 1 430 . 1 1 42 42 CYS HB3 H 1 2.62 . . 1 . . . . . . . . . 4153 1 431 . 1 1 42 42 CYS HB2 H 1 2.37 . . 1 . . . . . . . . . 4153 1 432 . 1 1 43 43 ARG N N 15 130.56 . . 1 . . . . . . . . . 4153 1 433 . 1 1 43 43 ARG CA C 13 55.33 . . 1 . . . . . . . . . 4153 1 434 . 1 1 43 43 ARG CB C 13 28.77 . . 1 . . . . . . . . . 4153 1 435 . 1 1 43 43 ARG CG C 13 25.61 . . 1 . . . . . . . . . 4153 1 436 . 1 1 43 43 ARG CD C 13 41.15 . . 1 . . . . . . . . . 4153 1 437 . 1 1 43 43 ARG H H 1 9.23 . . 1 . . . . . . . . . 4153 1 438 . 1 1 43 43 ARG HA H 1 4.28 . . 1 . . . . . . . . . 4153 1 439 . 1 1 43 43 ARG HB3 H 1 2.00 . . 2 . . . . . . . . . 4153 1 440 . 1 1 43 43 ARG HB2 H 1 1.80 . . 2 . . . . . . . . . 4153 1 441 . 1 1 43 43 ARG HG2 H 1 1.76 . . 1 . . . . . . . . . 4153 1 442 . 1 1 43 43 ARG HG3 H 1 1.76 . . 1 . . . . . . . . . 4153 1 443 . 1 1 43 43 ARG HD2 H 1 3.25 . . 1 . . . . . . . . . 4153 1 444 . 1 1 43 43 ARG HD3 H 1 3.25 . . 1 . . . . . . . . . 4153 1 445 . 1 1 44 44 ASP N N 15 126.39 . . 1 . . . . . . . . . 4153 1 446 . 1 1 44 44 ASP CA C 13 51.92 . . 1 . . . . . . . . . 4153 1 447 . 1 1 44 44 ASP CB C 13 40.49 . . 1 . . . . . . . . . 4153 1 448 . 1 1 44 44 ASP H H 1 9.45 . . 1 . . . . . . . . . 4153 1 449 . 1 1 44 44 ASP HA H 1 4.91 . . 1 . . . . . . . . . 4153 1 450 . 1 1 44 44 ASP HB3 H 1 2.76 . . 2 . . . . . . . . . 4153 1 451 . 1 1 44 44 ASP HB2 H 1 2.41 . . 2 . . . . . . . . . 4153 1 452 . 1 1 45 45 ASN N N 15 123.12 . . 1 . . . . . . . . . 4153 1 453 . 1 1 45 45 ASN CA C 13 50.93 . . 1 . . . . . . . . . 4153 1 454 . 1 1 45 45 ASN CB C 13 37.76 . . 1 . . . . . . . . . 4153 1 455 . 1 1 45 45 ASN H H 1 8.79 . . 1 . . . . . . . . . 4153 1 456 . 1 1 45 45 ASN HA H 1 5.07 . . 2 . . . . . . . . . 4153 1 457 . 1 1 45 45 ASN HB3 H 1 2.88 . . 2 . . . . . . . . . 4153 1 458 . 1 1 45 45 ASN HB2 H 1 2.44 . . 1 . . . . . . . . . 4153 1 459 . 1 1 45 45 ASN ND2 N 15 113.36 . . 1 . . . . . . . . . 4153 1 460 . 1 1 45 45 ASN HD21 H 1 7.66 . . 2 . . . . . . . . . 4153 1 461 . 1 1 45 45 ASN HD22 H 1 6.79 . . 2 . . . . . . . . . 4153 1 462 . 1 1 46 46 LYS N N 15 119.38 . . 1 . . . . . . . . . 4153 1 463 . 1 1 46 46 LYS CA C 13 55.83 . . 1 . . . . . . . . . 4153 1 464 . 1 1 46 46 LYS CB C 13 27.33 . . 1 . . . . . . . . . 4153 1 465 . 1 1 46 46 LYS H H 1 9.43 . . 1 . . . . . . . . . 4153 1 466 . 1 1 46 46 LYS HA H 1 4.06 . . 1 . . . . . . . . . 4153 1 467 . 1 1 46 46 LYS HB3 H 1 2.18 . . 2 . . . . . . . . . 4153 1 468 . 1 1 46 46 LYS HB2 H 1 2.12 . . 2 . . . . . . . . . 4153 1 469 . 1 1 47 47 ASP N N 15 119.81 . . 1 . . . . . . . . . 4153 1 470 . 1 1 47 47 ASP CA C 13 50.96 . . 1 . . . . . . . . . 4153 1 471 . 1 1 47 47 ASP CB C 13 38.60 . . 1 . . . . . . . . . 4153 1 472 . 1 1 47 47 ASP H H 1 8.34 . . 1 . . . . . . . . . 4153 1 473 . 1 1 47 47 ASP HA H 1 4.91 . . 1 . . . . . . . . . 4153 1 474 . 1 1 47 47 ASP HB2 H 1 2.43 . . 2 . . . . . . . . . 4153 1 475 . 1 1 47 47 ASP HB3 H 1 2.64 . . 2 . . . . . . . . . 4153 1 476 . 1 1 48 48 CYS N N 15 124.66 . . 1 . . . . . . . . . 4153 1 477 . 1 1 48 48 CYS CA C 13 59.76 . . 1 . . . . . . . . . 4153 1 478 . 1 1 48 48 CYS CB C 13 28.37 . . 1 . . . . . . . . . 4153 1 479 . 1 1 48 48 CYS H H 1 9.41 . . 1 . . . . . . . . . 4153 1 480 . 1 1 48 48 CYS HA H 1 3.90 . . 1 . . . . . . . . . 4153 1 481 . 1 1 48 48 CYS HB3 H 1 2.95 . . 2 . . . . . . . . . 4153 1 482 . 1 1 48 48 CYS HB2 H 1 2.63 . . 2 . . . . . . . . . 4153 1 483 . 1 1 49 49 LEU N N 15 123.16 . . 1 . . . . . . . . . 4153 1 484 . 1 1 49 49 LEU CA C 13 53.31 . . 1 . . . . . . . . . 4153 1 485 . 1 1 49 49 LEU CB C 13 39.76 . . 1 . . . . . . . . . 4153 1 486 . 1 1 49 49 LEU CG C 13 25.48 . . 1 . . . . . . . . . 4153 1 487 . 1 1 49 49 LEU CD2 C 13 22.39 . . 1 . . . . . . . . . 4153 1 488 . 1 1 49 49 LEU CD1 C 13 22.39 . . 1 . . . . . . . . . 4153 1 489 . 1 1 49 49 LEU H H 1 8.31 . . 1 . . . . . . . . . 4153 1 490 . 1 1 49 49 LEU HA H 1 4.20 . . 1 . . . . . . . . . 4153 1 491 . 1 1 49 49 LEU HB2 H 1 1.53 . . 2 . . . . . . . . . 4153 1 492 . 1 1 49 49 LEU HB3 H 1 1.55 . . 2 . . . . . . . . . 4153 1 493 . 1 1 49 49 LEU HG H 1 1.49 . . 1 . . . . . . . . . 4153 1 494 . 1 1 49 49 LEU HD21 H 1 0.88 . . 2 . . . . . . . . . 4153 1 495 . 1 1 49 49 LEU HD22 H 1 0.88 . . 2 . . . . . . . . . 4153 1 496 . 1 1 49 49 LEU HD23 H 1 0.88 . . 2 . . . . . . . . . 4153 1 497 . 1 1 49 49 LEU HD11 H 1 0.83 . . 2 . . . . . . . . . 4153 1 498 . 1 1 49 49 LEU HD12 H 1 0.83 . . 2 . . . . . . . . . 4153 1 499 . 1 1 49 49 LEU HD13 H 1 0.83 . . 2 . . . . . . . . . 4153 1 500 . 1 1 50 50 ILE N N 15 125.15 . . 1 . . . . . . . . . 4153 1 501 . 1 1 50 50 ILE CA C 13 56.79 . . 1 . . . . . . . . . 4153 1 502 . 1 1 50 50 ILE CB C 13 33.89 . . 1 . . . . . . . . . 4153 1 503 . 1 1 50 50 ILE CG1 C 13 24.37 . . 1 . . . . . . . . . 4153 1 504 . 1 1 50 50 ILE CG2 C 13 16.15 . . 1 . . . . . . . . . 4153 1 505 . 1 1 50 50 ILE CD1 C 13 8.65 . . 1 . . . . . . . . . 4153 1 506 . 1 1 50 50 ILE H H 1 8.50 . . 1 . . . . . . . . . 4153 1 507 . 1 1 50 50 ILE HA H 1 4.17 . . 1 . . . . . . . . . 4153 1 508 . 1 1 50 50 ILE HB H 1 2.06 . . 1 . . . . . . . . . 4153 1 509 . 1 1 50 50 ILE HG21 H 1 0.66 . . 1 . . . . . . . . . 4153 1 510 . 1 1 50 50 ILE HG22 H 1 0.66 . . 1 . . . . . . . . . 4153 1 511 . 1 1 50 50 ILE HG23 H 1 0.66 . . 1 . . . . . . . . . 4153 1 512 . 1 1 50 50 ILE HG12 H 1 0.97 . . 2 . . . . . . . . . 4153 1 513 . 1 1 50 50 ILE HG13 H 1 1.56 . . 2 . . . . . . . . . 4153 1 514 . 1 1 50 50 ILE HD11 H 1 0.59 . . 1 . . . . . . . . . 4153 1 515 . 1 1 50 50 ILE HD12 H 1 0.59 . . 1 . . . . . . . . . 4153 1 516 . 1 1 50 50 ILE HD13 H 1 0.59 . . 1 . . . . . . . . . 4153 1 517 . 1 1 51 51 ASP N N 15 124.66 . . 1 . . . . . . . . . 4153 1 518 . 1 1 51 51 ASP CA C 13 50.82 . . 1 . . . . . . . . . 4153 1 519 . 1 1 51 51 ASP CB C 13 41.23 . . 1 . . . . . . . . . 4153 1 520 . 1 1 51 51 ASP H H 1 7.68 . . 1 . . . . . . . . . 4153 1 521 . 1 1 51 51 ASP HA H 1 4.88 . . 1 . . . . . . . . . 4153 1 522 . 1 1 51 51 ASP HB3 H 1 2.87 . . 2 . . . . . . . . . 4153 1 523 . 1 1 51 51 ASP HB2 H 1 2.53 . . 2 . . . . . . . . . 4153 1 524 . 1 1 52 52 LYS N N 15 119.35 . . 1 . . . . . . . . . 4153 1 525 . 1 1 52 52 LYS CA C 13 56.99 . . 1 . . . . . . . . . 4153 1 526 . 1 1 52 52 LYS CB C 13 30.23 . . 1 . . . . . . . . . 4153 1 527 . 1 1 52 52 LYS CG C 13 22.33 . . 1 . . . . . . . . . 4153 1 528 . 1 1 52 52 LYS CD C 13 27.95 . . 1 . . . . . . . . . 4153 1 529 . 1 1 52 52 LYS CE C 13 39.68 . . 1 . . . . . . . . . 4153 1 530 . 1 1 52 52 LYS H H 1 8.17 . . 1 . . . . . . . . . 4153 1 531 . 1 1 52 52 LYS HA H 1 4.03 . . 1 . . . . . . . . . 4153 1 532 . 1 1 52 52 LYS HB2 H 1 1.85 . . 1 . . . . . . . . . 4153 1 533 . 1 1 52 52 LYS HB3 H 1 1.85 . . 1 . . . . . . . . . 4153 1 534 . 1 1 52 52 LYS HG3 H 1 1.46 . . 2 . . . . . . . . . 4153 1 535 . 1 1 52 52 LYS HG2 H 1 1.27 . . 2 . . . . . . . . . 4153 1 536 . 1 1 52 52 LYS HD2 H 1 1.57 . . 1 . . . . . . . . . 4153 1 537 . 1 1 52 52 LYS HD3 H 1 1.57 . . 1 . . . . . . . . . 4153 1 538 . 1 1 52 52 LYS HE2 H 1 2.97 . . 1 . . . . . . . . . 4153 1 539 . 1 1 52 52 LYS HE3 H 1 2.97 . . 1 . . . . . . . . . 4153 1 540 . 1 1 53 53 ARG N N 15 119.41 . . 1 . . . . . . . . . 4153 1 541 . 1 1 53 53 ARG CA C 13 55.68 . . 1 . . . . . . . . . 4153 1 542 . 1 1 53 53 ARG CB C 13 28.62 . . 1 . . . . . . . . . 4153 1 543 . 1 1 53 53 ARG CG C 13 25.73 . . 1 . . . . . . . . . 4153 1 544 . 1 1 53 53 ARG CD C 13 41.32 . . 1 . . . . . . . . . 4153 1 545 . 1 1 53 53 ARG H H 1 8.27 . . 1 . . . . . . . . . 4153 1 546 . 1 1 53 53 ARG HA H 1 4.19 . . 1 . . . . . . . . . 4153 1 547 . 1 1 53 53 ARG HB2 H 1 1.88 . . 1 . . . . . . . . . 4153 1 548 . 1 1 53 53 ARG HB3 H 1 1.88 . . 1 . . . . . . . . . 4153 1 549 . 1 1 53 53 ARG HG2 H 1 1.64 . . 1 . . . . . . . . . 4153 1 550 . 1 1 53 53 ARG HG3 H 1 1.64 . . 1 . . . . . . . . . 4153 1 551 . 1 1 53 53 ARG HD2 H 1 3.20 . . 1 . . . . . . . . . 4153 1 552 . 1 1 53 53 ARG HD3 H 1 3.20 . . 1 . . . . . . . . . 4153 1 553 . 1 1 54 54 GLN N N 15 118.18 . . 1 . . . . . . . . . 4153 1 554 . 1 1 54 54 GLN CA C 13 53.27 . . 1 . . . . . . . . . 4153 1 555 . 1 1 54 54 GLN CB C 13 27.28 . . 1 . . . . . . . . . 4153 1 556 . 1 1 54 54 GLN CG C 13 31.38 . . 1 . . . . . . . . . 4153 1 557 . 1 1 54 54 GLN H H 1 8.03 . . 1 . . . . . . . . . 4153 1 558 . 1 1 54 54 GLN HA H 1 4.46 . . 1 . . . . . . . . . 4153 1 559 . 1 1 54 54 GLN HB3 H 1 2.19 . . 2 . . . . . . . . . 4153 1 560 . 1 1 54 54 GLN HB2 H 1 1.90 . . 2 . . . . . . . . . 4153 1 561 . 1 1 54 54 GLN HG3 H 1 2.35 . . 2 . . . . . . . . . 4153 1 562 . 1 1 54 54 GLN HG2 H 1 2.30 . . 2 . . . . . . . . . 4153 1 563 . 1 1 54 54 GLN NE2 N 15 112.45 . . . . . . . . . . . . 4153 1 564 . 1 1 54 54 GLN HE21 H 1 7.70 . . 2 . . . . . . . . . 4153 1 565 . 1 1 54 54 GLN HE22 H 1 6.83 . . 2 . . . . . . . . . 4153 1 566 . 1 1 56 56 ASN CA C 13 50.49 . . 1 . . . . . . . . . 4153 1 567 . 1 1 56 56 ASN CB C 13 36.65 . . 1 . . . . . . . . . 4153 1 568 . 1 1 56 56 ASN HA H 1 4.62 . . 1 . . . . . . . . . 4153 1 569 . 1 1 56 56 ASN HB3 H 1 2.75 . . 2 . . . . . . . . . 4153 1 570 . 1 1 56 56 ASN HB2 H 1 2.61 . . 2 . . . . . . . . . 4153 1 571 . 1 1 56 56 ASN ND2 N 15 113.19 . . 1 . . . . . . . . . 4153 1 572 . 1 1 56 56 ASN HD21 H 1 7.57 . . 2 . . . . . . . . . 4153 1 573 . 1 1 56 56 ASN HD22 H 1 6.88 . . 2 . . . . . . . . . 4153 1 574 . 1 1 58 58 CYS N N 15 121.9 . . 1 . . . . . . . . . 4153 1 575 . 1 1 58 58 CYS CA C 13 57.59 . . 1 . . . . . . . . . 4153 1 576 . 1 1 58 58 CYS CB C 13 29.26 . . 1 . . . . . . . . . 4153 1 577 . 1 1 58 58 CYS H H 1 7.92 . . 1 . . . . . . . . . 4153 1 578 . 1 1 58 58 CYS HA H 1 4.43 . . 1 . . . . . . . . . 4153 1 579 . 1 1 58 58 CYS HB3 H 1 3.02 . . 2 . . . . . . . . . 4153 1 580 . 1 1 58 58 CYS HB2 H 1 2.72 . . 2 . . . . . . . . . 4153 1 581 . 1 1 59 59 GLN N N 15 129.71 . . 1 . . . . . . . . . 4153 1 582 . 1 1 59 59 GLN CA C 13 57.67 . . 1 . . . . . . . . . 4153 1 583 . 1 1 59 59 GLN CB C 13 25.91 . . 1 . . . . . . . . . 4153 1 584 . 1 1 59 59 GLN CG C 13 32.62 . . 1 . . . . . . . . . 4153 1 585 . 1 1 59 59 GLN H H 1 8.69 . . 1 . . . . . . . . . 4153 1 586 . 1 1 59 59 GLN HA H 1 3.69 . . 1 . . . . . . . . . 4153 1 587 . 1 1 59 59 GLN HB3 H 1 1.48 . . 2 . . . . . . . . . 4153 1 588 . 1 1 59 59 GLN HB2 H 1 0.56 . . 2 . . . . . . . . . 4153 1 589 . 1 1 59 59 GLN HG3 H 1 2.35 . . 2 . . . . . . . . . 4153 1 590 . 1 1 59 59 GLN HG2 H 1 2.12 . . 2 . . . . . . . . . 4153 1 591 . 1 1 59 59 GLN NE2 N 15 112.14 . . 1 . . . . . . . . . 4153 1 592 . 1 1 59 59 GLN HE21 H 1 7.40 . . 2 . . . . . . . . . 4153 1 593 . 1 1 59 59 GLN HE22 H 1 6.78 . . 2 . . . . . . . . . 4153 1 594 . 1 1 60 60 TYR N N 15 120.27 . . 1 . . . . . . . . . 4153 1 595 . 1 1 60 60 TYR CA C 13 60.74 . . 1 . . . . . . . . . 4153 1 596 . 1 1 60 60 TYR CB C 13 37.33 . . 1 . . . . . . . . . 4153 1 597 . 1 1 60 60 TYR CD1 C 13 133.31 . . 3 . . . . . . . . . 4153 1 598 . 1 1 60 60 TYR CE1 C 13 116.37 . . 3 . . . . . . . . . 4153 1 599 . 1 1 60 60 TYR H H 1 8.46 . . 1 . . . . . . . . . 4153 1 600 . 1 1 60 60 TYR HA H 1 4.16 . . 1 . . . . . . . . . 4153 1 601 . 1 1 60 60 TYR HB3 H 1 2.95 . . 2 . . . . . . . . . 4153 1 602 . 1 1 60 60 TYR HB2 H 1 2.73 . . 2 . . . . . . . . . 4153 1 603 . 1 1 60 60 TYR HD1 H 1 7.72 . . 3 . . . . . . . . . 4153 1 604 . 1 1 60 60 TYR HE1 H 1 6.94 . . 3 . . . . . . . . . 4153 1 605 . 1 1 61 61 CYS N N 15 123.88 . . 1 . . . . . . . . . 4153 1 606 . 1 1 61 61 CYS CA C 13 62.89 . . 1 . . . . . . . . . 4153 1 607 . 1 1 61 61 CYS CB C 13 28.38 . . 1 . . . . . . . . . 4153 1 608 . 1 1 61 61 CYS H H 1 9.65 . . 1 . . . . . . . . . 4153 1 609 . 1 1 61 61 CYS HA H 1 4.06 . . 1 . . . . . . . . . 4153 1 610 . 1 1 61 61 CYS HB3 H 1 3.07 . . 2 . . . . . . . . . 4153 1 611 . 1 1 61 61 CYS HB2 H 1 2.67 . . 2 . . . . . . . . . 4153 1 612 . 1 1 62 62 ARG N N 15 123.22 . . 1 . . . . . . . . . 4153 1 613 . 1 1 62 62 ARG CA C 13 58.31 . . 1 . . . . . . . . . 4153 1 614 . 1 1 62 62 ARG CB C 13 29.26 . . 1 . . . . . . . . . 4153 1 615 . 1 1 62 62 ARG CG C 13 24.76 . . 1 . . . . . . . . . 4153 1 616 . 1 1 62 62 ARG CD C 13 41.64 . . 1 . . . . . . . . . 4153 1 617 . 1 1 62 62 ARG H H 1 8.23 . . 1 . . . . . . . . . 4153 1 618 . 1 1 62 62 ARG HA H 1 3.76 . . 1 . . . . . . . . . 4153 1 619 . 1 1 62 62 ARG HB2 H 1 1.58 . . 2 . . . . . . . . . 4153 1 620 . 1 1 62 62 ARG HB3 H 1 1.66 . . 2 . . . . . . . . . 4153 1 621 . 1 1 63 63 TYR N N 15 119.69 . . 1 . . . . . . . . . 4153 1 622 . 1 1 63 63 TYR CA C 13 60.30 . . 1 . . . . . . . . . 4153 1 623 . 1 1 63 63 TYR CB C 13 36.09 . . 1 . . . . . . . . . 4153 1 624 . 1 1 63 63 TYR CD1 C 13 130.65 . . 3 . . . . . . . . . 4153 1 625 . 1 1 63 63 TYR CE1 C 13 117.16 . . 3 . . . . . . . . . 4153 1 626 . 1 1 63 63 TYR H H 1 8.54 . . 1 . . . . . . . . . 4153 1 627 . 1 1 63 63 TYR HA H 1 4.58 . . 1 . . . . . . . . . 4153 1 628 . 1 1 63 63 TYR HB2 H 1 3.56 . . 1 . . . . . . . . . 4153 1 629 . 1 1 63 63 TYR HB3 H 1 3.56 . . 1 . . . . . . . . . 4153 1 630 . 1 1 63 63 TYR HD1 H 1 7.15 . . 3 . . . . . . . . . 4153 1 631 . 1 1 63 63 TYR HE1 H 1 6.57 . . 3 . . . . . . . . . 4153 1 632 . 1 1 64 64 GLN N N 15 115.84 . . 1 . . . . . . . . . 4153 1 633 . 1 1 64 64 GLN CA C 13 56.32 . . 1 . . . . . . . . . 4153 1 634 . 1 1 64 64 GLN CB C 13 26.37 . . 1 . . . . . . . . . 4153 1 635 . 1 1 64 64 GLN CG C 13 31.45 . . 1 . . . . . . . . . 4153 1 636 . 1 1 64 64 GLN H H 1 8.53 . . 1 . . . . . . . . . 4153 1 637 . 1 1 64 64 GLN HA H 1 3.73 . . 1 . . . . . . . . . 4153 1 638 . 1 1 64 64 GLN HB3 H 1 2.12 . . 2 . . . . . . . . . 4153 1 639 . 1 1 64 64 GLN HB2 H 1 1.89 . . 2 . . . . . . . . . 4153 1 640 . 1 1 64 64 GLN HG3 H 1 2.19 . . 2 . . . . . . . . . 4153 1 641 . 1 1 64 64 GLN HG2 H 1 2.03 . . 2 . . . . . . . . . 4153 1 642 . 1 1 64 64 GLN NE2 N 15 112.29 . . 1 . . . . . . . . . 4153 1 643 . 1 1 64 64 GLN HE22 H 1 7.05 . . 1 . . . . . . . . . 4153 1 644 . 1 1 64 64 GLN HE21 H 1 7.05 . . 1 . . . . . . . . . 4153 1 645 . 1 1 65 65 LYS N N 15 121.26 . . 1 . . . . . . . . . 4153 1 646 . 1 1 65 65 LYS CA C 13 57.32 . . 1 . . . . . . . . . 4153 1 647 . 1 1 65 65 LYS CB C 13 30.24 . . 1 . . . . . . . . . 4153 1 648 . 1 1 65 65 LYS CG C 13 24.59 . . 1 . . . . . . . . . 4153 1 649 . 1 1 65 65 LYS CD C 13 28.16 . . 1 . . . . . . . . . 4153 1 650 . 1 1 65 65 LYS H H 1 8.16 . . 1 . . . . . . . . . 4153 1 651 . 1 1 65 65 LYS HA H 1 4.24 . . 1 . . . . . . . . . 4153 1 652 . 1 1 65 65 LYS HB3 H 1 2.04 . . 2 . . . . . . . . . 4153 1 653 . 1 1 65 65 LYS HB2 H 1 1.95 . . 2 . . . . . . . . . 4153 1 654 . 1 1 65 65 LYS HG3 H 1 1.50 . . 2 . . . . . . . . . 4153 1 655 . 1 1 65 65 LYS HG2 H 1 1.46 . . 2 . . . . . . . . . 4153 1 656 . 1 1 65 65 LYS HD2 H 1 1.84 . . 1 . . . . . . . . . 4153 1 657 . 1 1 65 65 LYS HD3 H 1 1.84 . . 1 . . . . . . . . . 4153 1 658 . 1 1 65 65 LYS HE2 H 1 3.19 . . 1 . . . . . . . . . 4153 1 659 . 1 1 65 65 LYS HE3 H 1 3.19 . . 1 . . . . . . . . . 4153 1 660 . 1 1 66 66 ALA N N 15 122.47 . . 1 . . . . . . . . . 4153 1 661 . 1 1 66 66 ALA CA C 13 54.26 . . 1 . . . . . . . . . 4153 1 662 . 1 1 66 66 ALA CB C 13 16.08 . . 1 . . . . . . . . . 4153 1 663 . 1 1 66 66 ALA H H 1 8.18 . . 1 . . . . . . . . . 4153 1 664 . 1 1 66 66 ALA HA H 1 3.77 . . 1 . . . . . . . . . 4153 1 665 . 1 1 66 66 ALA HB1 H 1 1.67 . . 1 . . . . . . . . . 4153 1 666 . 1 1 66 66 ALA HB2 H 1 1.67 . . 1 . . . . . . . . . 4153 1 667 . 1 1 66 66 ALA HB3 H 1 1.67 . . 1 . . . . . . . . . 4153 1 668 . 1 1 67 67 LEU N N 15 115.99 . . 1 . . . . . . . . . 4153 1 669 . 1 1 67 67 LEU CA C 13 55.35 . . 1 . . . . . . . . . 4153 1 670 . 1 1 67 67 LEU CB C 13 39.92 . . 1 . . . . . . . . . 4153 1 671 . 1 1 67 67 LEU CG C 13 24.49 . . 1 . . . . . . . . . 4153 1 672 . 1 1 67 67 LEU CD2 C 13 20.43 . . 2 . . . . . . . . . 4153 1 673 . 1 1 67 67 LEU CD1 C 13 23.99 . . 2 . . . . . . . . . 4153 1 674 . 1 1 67 67 LEU H H 1 7.90 . . 1 . . . . . . . . . 4153 1 675 . 1 1 67 67 LEU HA H 1 4.22 . . 1 . . . . . . . . . 4153 1 676 . 1 1 67 67 LEU HB3 H 1 1.79 . . 2 . . . . . . . . . 4153 1 677 . 1 1 67 67 LEU HB2 H 1 1.37 . . 2 . . . . . . . . . 4153 1 678 . 1 1 67 67 LEU HG H 1 1.33 . . 1 . . . . . . . . . 4153 1 679 . 1 1 67 67 LEU HD21 H 1 0.92 . . 2 . . . . . . . . . 4153 1 680 . 1 1 67 67 LEU HD22 H 1 0.92 . . 2 . . . . . . . . . 4153 1 681 . 1 1 67 67 LEU HD23 H 1 0.92 . . 2 . . . . . . . . . 4153 1 682 . 1 1 67 67 LEU HD11 H 1 0.66 . . 2 . . . . . . . . . 4153 1 683 . 1 1 67 67 LEU HD12 H 1 0.66 . . 2 . . . . . . . . . 4153 1 684 . 1 1 67 67 LEU HD13 H 1 0.66 . . 2 . . . . . . . . . 4153 1 685 . 1 1 68 68 ALA N N 15 124.46 . . 1 . . . . . . . . . 4153 1 686 . 1 1 68 68 ALA CA C 13 53.16 . . 1 . . . . . . . . . 4153 1 687 . 1 1 68 68 ALA CB C 13 16.07 . . 1 . . . . . . . . . 4153 1 688 . 1 1 68 68 ALA H H 1 8.46 . . 1 . . . . . . . . . 4153 1 689 . 1 1 68 68 ALA HA H 1 4.08 . . 1 . . . . . . . . . 4153 1 690 . 1 1 68 68 ALA HB1 H 1 1.56 . . 1 . . . . . . . . . 4153 1 691 . 1 1 68 68 ALA HB2 H 1 1.56 . . 1 . . . . . . . . . 4153 1 692 . 1 1 68 68 ALA HB3 H 1 1.56 . . 1 . . . . . . . . . 4153 1 693 . 1 1 69 69 MET N N 15 113.70 . . 1 . . . . . . . . . 4153 1 694 . 1 1 69 69 MET CA C 13 52.30 . . 1 . . . . . . . . . 4153 1 695 . 1 1 69 69 MET CB C 13 30.12 . . 1 . . . . . . . . . 4153 1 696 . 1 1 69 69 MET CG C 13 30.23 . . 1 . . . . . . . . . 4153 1 697 . 1 1 69 69 MET CE C 13 48.07 . . 1 . . . . . . . . . 4153 1 698 . 1 1 69 69 MET H H 1 8.28 . . 1 . . . . . . . . . 4153 1 699 . 1 1 69 69 MET HA H 1 4.66 . . 1 . . . . . . . . . 4153 1 700 . 1 1 69 69 MET HB2 H 1 2.01 . . 1 . . . . . . . . . 4153 1 701 . 1 1 69 69 MET HB3 H 1 2.01 . . 1 . . . . . . . . . 4153 1 702 . 1 1 69 69 MET HG3 H 1 2.85 . . 2 . . . . . . . . . 4153 1 703 . 1 1 69 69 MET HG2 H 1 2.63 . . 2 . . . . . . . . . 4153 1 704 . 1 1 69 69 MET HE1 H 1 2.15 . . 1 . . . . . . . . . 4153 1 705 . 1 1 69 69 MET HE2 H 1 2.15 . . 1 . . . . . . . . . 4153 1 706 . 1 1 69 69 MET HE3 H 1 2.15 . . 1 . . . . . . . . . 4153 1 707 . 1 1 70 70 GLY N N 15 128.52 . . 1 . . . . . . . . . 4153 1 708 . 1 1 70 70 GLY CA C 13 42.63 . . 1 . . . . . . . . . 4153 1 709 . 1 1 70 70 GLY H H 1 7.55 . . 1 . . . . . . . . . 4153 1 710 . 1 1 70 70 GLY HA3 H 1 4.35 . . 2 . . . . . . . . . 4153 1 711 . 1 1 70 70 GLY HA2 H 1 3.59 . . 2 . . . . . . . . . 4153 1 712 . 1 1 71 71 MET N N 15 122.22 . . 1 . . . . . . . . . 4153 1 713 . 1 1 71 71 MET CA C 13 56.71 . . 1 . . . . . . . . . 4153 1 714 . 1 1 71 71 MET CB C 13 30.20 . . 1 . . . . . . . . . 4153 1 715 . 1 1 71 71 MET CG C 13 33.10 . . 1 . . . . . . . . . 4153 1 716 . 1 1 71 71 MET CE C 13 48.46 . . 1 . . . . . . . . . 4153 1 717 . 1 1 71 71 MET H H 1 8.11 . . 1 . . . . . . . . . 4153 1 718 . 1 1 71 71 MET HA H 1 4.32 . . 1 . . . . . . . . . 4153 1 719 . 1 1 71 71 MET HB3 H 1 0.91 . . 2 . . . . . . . . . 4153 1 720 . 1 1 71 71 MET HB2 H 1 0.63 . . 2 . . . . . . . . . 4153 1 721 . 1 1 71 71 MET HG3 H 1 2.27 . . 2 . . . . . . . . . 4153 1 722 . 1 1 71 71 MET HG2 H 1 1.87 . . 2 . . . . . . . . . 4153 1 723 . 1 1 71 71 MET HE1 H 1 2.01 . . 1 . . . . . . . . . 4153 1 724 . 1 1 71 71 MET HE2 H 1 2.01 . . 1 . . . . . . . . . 4153 1 725 . 1 1 71 71 MET HE3 H 1 2.01 . . 1 . . . . . . . . . 4153 1 726 . 1 1 72 72 LYS N N 15 122.16 . . 1 . . . . . . . . . 4153 1 727 . 1 1 72 72 LYS CA C 13 52.41 . . 1 . . . . . . . . . 4153 1 728 . 1 1 72 72 LYS CB C 13 31.55 . . 1 . . . . . . . . . 4153 1 729 . 1 1 72 72 LYS CD C 13 27.55 . . 1 . . . . . . . . . 4153 1 730 . 1 1 72 72 LYS H H 1 8.01 . . 1 . . . . . . . . . 4153 1 731 . 1 1 72 72 LYS HA H 1 4.71 . . 1 . . . . . . . . . 4153 1 732 . 1 1 72 72 LYS HB3 H 1 1.84 . . 2 . . . . . . . . . 4153 1 733 . 1 1 72 72 LYS HB2 H 1 1.75 . . 2 . . . . . . . . . 4153 1 734 . 1 1 72 72 LYS HG3 H 1 1.61 . . 2 . . . . . . . . . 4153 1 735 . 1 1 72 72 LYS HG2 H 1 1.56 . . 2 . . . . . . . . . 4153 1 736 . 1 1 72 72 LYS HD2 H 1 1.64 . . 1 . . . . . . . . . 4153 1 737 . 1 1 72 72 LYS HD3 H 1 1.64 . . 1 . . . . . . . . . 4153 1 738 . 1 1 72 72 LYS HE3 H 1 2.35 . . 1 . . . . . . . . . 4153 1 739 . 1 1 72 72 LYS HE2 H 1 2.35 . . 1 . . . . . . . . . 4153 1 740 . 1 1 73 73 ARG N N 15 126.48 . . 1 . . . . . . . . . 4153 1 741 . 1 1 73 73 ARG CA C 13 58.21 . . 1 . . . . . . . . . 4153 1 742 . 1 1 73 73 ARG CB C 13 28.71 . . 1 . . . . . . . . . 4153 1 743 . 1 1 73 73 ARG CG C 13 26.34 . . 1 . . . . . . . . . 4153 1 744 . 1 1 73 73 ARG CD C 13 41.12 . . 1 . . . . . . . . . 4153 1 745 . 1 1 73 73 ARG H H 1 9.31 . . 1 . . . . . . . . . 4153 1 746 . 1 1 73 73 ARG HA H 1 3.93 . . 1 . . . . . . . . . 4153 1 747 . 1 1 73 73 ARG HB3 H 1 1.84 . . 2 . . . . . . . . . 4153 1 748 . 1 1 73 73 ARG HB2 H 1 1.76 . . 2 . . . . . . . . . 4153 1 749 . 1 1 73 73 ARG HG3 H 1 1.84 . . 2 . . . . . . . . . 4153 1 750 . 1 1 73 73 ARG HG2 H 1 1.52 . . 2 . . . . . . . . . 4153 1 751 . 1 1 73 73 ARG HD3 H 1 3.40 . . 2 . . . . . . . . . 4153 1 752 . 1 1 73 73 ARG HD2 H 1 3.24 . . 2 . . . . . . . . . 4153 1 753 . 1 1 74 74 GLU N N 15 117.30 . . 1 . . . . . . . . . 4153 1 754 . 1 1 74 74 GLU CA C 13 57.34 . . 1 . . . . . . . . . 4153 1 755 . 1 1 74 74 GLU CB C 13 26.67 . . 1 . . . . . . . . . 4153 1 756 . 1 1 74 74 GLU CG C 13 34.23 . . 1 . . . . . . . . . 4153 1 757 . 1 1 74 74 GLU H H 1 9.97 . . 1 . . . . . . . . . 4153 1 758 . 1 1 74 74 GLU HA H 1 4.06 . . 1 . . . . . . . . . 4153 1 759 . 1 1 74 74 GLU HB2 H 1 2.03 . . 1 . . . . . . . . . 4153 1 760 . 1 1 74 74 GLU HB3 H 1 2.03 . . 1 . . . . . . . . . 4153 1 761 . 1 1 74 74 GLU HG2 H 1 2.40 . . 2 . . . . . . . . . 4153 1 762 . 1 1 74 74 GLU HG3 H 1 2.34 . . 2 . . . . . . . . . 4153 1 763 . 1 1 75 75 ALA N N 15 120.33 . . 1 . . . . . . . . . 4153 1 764 . 1 1 75 75 ALA CA C 13 51.52 . . 1 . . . . . . . . . 4153 1 765 . 1 1 75 75 ALA CB C 13 17.4 . . 1 . . . . . . . . . 4153 1 766 . 1 1 75 75 ALA H H 1 7.32 . . 1 . . . . . . . . . 4153 1 767 . 1 1 75 75 ALA HA H 1 4.39 . . 1 . . . . . . . . . 4153 1 768 . 1 1 75 75 ALA HB1 H 1 1.73 . . 1 . . . . . . . . . 4153 1 769 . 1 1 75 75 ALA HB2 H 1 1.73 . . 1 . . . . . . . . . 4153 1 770 . 1 1 75 75 ALA HB3 H 1 1.73 . . 1 . . . . . . . . . 4153 1 771 . 1 1 76 76 VAL N N 15 118.93 . . 1 . . . . . . . . . 4153 1 772 . 1 1 76 76 VAL CA C 13 62.22 . . 1 . . . . . . . . . 4153 1 773 . 1 1 76 76 VAL CB C 13 29.26 . . 1 . . . . . . . . . 4153 1 774 . 1 1 76 76 VAL CG2 C 13 20.42 . . 2 . . . . . . . . . 4153 1 775 . 1 1 76 76 VAL CG1 C 13 19.51 . . 2 . . . . . . . . . 4153 1 776 . 1 1 76 76 VAL H H 1 7.22 . . 1 . . . . . . . . . 4153 1 777 . 1 1 76 76 VAL HA H 1 3.65 . . 1 . . . . . . . . . 4153 1 778 . 1 1 76 76 VAL HB H 1 2.08 . . 1 . . . . . . . . . 4153 1 779 . 1 1 76 76 VAL HG21 H 1 0.85 . . 2 . . . . . . . . . 4153 1 780 . 1 1 76 76 VAL HG22 H 1 0.85 . . 2 . . . . . . . . . 4153 1 781 . 1 1 76 76 VAL HG23 H 1 0.85 . . 2 . . . . . . . . . 4153 1 782 . 1 1 76 76 VAL HG11 H 1 0.36 . . 2 . . . . . . . . . 4153 1 783 . 1 1 76 76 VAL HG12 H 1 0.36 . . 2 . . . . . . . . . 4153 1 784 . 1 1 76 76 VAL HG13 H 1 0.36 . . 2 . . . . . . . . . 4153 1 785 . 1 1 77 77 GLN N N 15 120.11 . . 1 . . . . . . . . . 4153 1 786 . 1 1 77 77 GLN CA C 13 54.96 . . 1 . . . . . . . . . 4153 1 787 . 1 1 77 77 GLN CB C 13 27.38 . . 1 . . . . . . . . . 4153 1 788 . 1 1 77 77 GLN CG C 13 31.11 . . 1 . . . . . . . . . 4153 1 789 . 1 1 77 77 GLN H H 1 7.62 . . 1 . . . . . . . . . 4153 1 790 . 1 1 77 77 GLN HA H 1 4.29 . . 1 . . . . . . . . . 4153 1 791 . 1 1 77 77 GLN HB3 H 1 2.12 . . 2 . . . . . . . . . 4153 1 792 . 1 1 77 77 GLN HB2 H 1 2.05 . . 2 . . . . . . . . . 4153 1 793 . 1 1 77 77 GLN HG2 H 1 2.34 . . 1 . . . . . . . . . 4153 1 794 . 1 1 77 77 GLN HG3 H 1 2.34 . . 1 . . . . . . . . . 4153 1 795 . 1 1 78 78 GLU N N 15 119.64 . . 1 . . . . . . . . . 4153 1 796 . 1 1 78 78 GLU CA C 13 55.51 . . 1 . . . . . . . . . 4153 1 797 . 1 1 78 78 GLU CB C 13 28.38 . . 1 . . . . . . . . . 4153 1 798 . 1 1 78 78 GLU CG C 13 34.27 . . 1 . . . . . . . . . 4153 1 799 . 1 1 78 78 GLU H H 1 8.07 . . 1 . . . . . . . . . 4153 1 800 . 1 1 78 78 GLU HA H 1 4.19 . . 1 . . . . . . . . . 4153 1 801 . 1 1 78 78 GLU HB3 H 1 2.09 . . 2 . . . . . . . . . 4153 1 802 . 1 1 78 78 GLU HB2 H 1 2.01 . . 2 . . . . . . . . . 4153 1 803 . 1 1 78 78 GLU HG2 H 1 2.36 . . 1 . . . . . . . . . 4153 1 804 . 1 1 78 78 GLU HG3 H 1 2.36 . . 1 . . . . . . . . . 4153 1 805 . 1 1 79 79 GLU N N 15 120.87 . . 1 . . . . . . . . . 4153 1 806 . 1 1 79 79 GLU CA C 13 55.53 . . 1 . . . . . . . . . 4153 1 807 . 1 1 79 79 GLU CB C 13 28.58 . . 1 . . . . . . . . . 4153 1 808 . 1 1 79 79 GLU CG C 13 34.41 . . 1 . . . . . . . . . 4153 1 809 . 1 1 79 79 GLU H H 1 7.88 . . 1 . . . . . . . . . 4153 1 810 . 1 1 79 79 GLU HA H 1 4.22 . . 1 . . . . . . . . . 4153 1 811 . 1 1 79 79 GLU HB2 H 1 2.17 . . 1 . . . . . . . . . 4153 1 812 . 1 1 79 79 GLU HB3 H 1 2.17 . . 1 . . . . . . . . . 4153 1 813 . 1 1 79 79 GLU HG3 H 1 2.37 . . 1 . . . . . . . . . 4153 1 814 . 1 1 79 79 GLU HG2 H 1 2.29 . . 1 . . . . . . . . . 4153 1 815 . 1 1 80 80 ARG N N 15 121.91 . . 1 . . . . . . . . . 4153 1 816 . 1 1 80 80 ARG CA C 13 54.77 . . 1 . . . . . . . . . 4153 1 817 . 1 1 80 80 ARG CB C 13 28.88 . . 1 . . . . . . . . . 4153 1 818 . 1 1 80 80 ARG CG C 13 25.37 . . 1 . . . . . . . . . 4153 1 819 . 1 1 80 80 ARG CD C 13 41.32 . . 1 . . . . . . . . . 4153 1 820 . 1 1 80 80 ARG H H 1 8.17 . . 1 . . . . . . . . . 4153 1 821 . 1 1 80 80 ARG HA H 1 4.30 . . 1 . . . . . . . . . 4153 1 822 . 1 1 80 80 ARG HB3 H 1 1.92 . . 2 . . . . . . . . . 4153 1 823 . 1 1 80 80 ARG HB2 H 1 1.80 . . 2 . . . . . . . . . 4153 1 824 . 1 1 80 80 ARG HG2 H 1 1.66 . . 1 . . . . . . . . . 4153 1 825 . 1 1 80 80 ARG HG3 H 1 1.66 . . 1 . . . . . . . . . 4153 1 826 . 1 1 80 80 ARG HD2 H 1 3.20 . . 1 . . . . . . . . . 4153 1 827 . 1 1 80 80 ARG HD3 H 1 3.20 . . 1 . . . . . . . . . 4153 1 828 . 1 1 81 81 GLN N N 15 120.75 . . 1 . . . . . . . . . 4153 1 829 . 1 1 81 81 GLN CA C 13 54.49 . . 1 . . . . . . . . . 4153 1 830 . 1 1 81 81 GLN CB C 13 27.37 . . 1 . . . . . . . . . 4153 1 831 . 1 1 81 81 GLN CG C 13 31.69 . . 1 . . . . . . . . . 4153 1 832 . 1 1 81 81 GLN H H 1 8.32 . . 1 . . . . . . . . . 4153 1 833 . 1 1 81 81 GLN HA H 1 4.29 . . 1 . . . . . . . . . 4153 1 834 . 1 1 81 81 GLN HB3 H 1 2.14 . . 2 . . . . . . . . . 4153 1 835 . 1 1 81 81 GLN HB2 H 1 2.04 . . 2 . . . . . . . . . 4153 1 836 . 1 1 81 81 GLN HG2 H 1 2.40 . . 1 . . . . . . . . . 4153 1 837 . 1 1 81 81 GLN HG3 H 1 2.40 . . 1 . . . . . . . . . 4153 1 838 . 1 1 82 82 ARG N N 15 121.79 . . 1 . . . . . . . . . 4153 1 839 . 1 1 82 82 ARG CA C 13 54.41 . . 1 . . . . . . . . . 4153 1 840 . 1 1 82 82 ARG CB C 13 29.26 . . 1 . . . . . . . . . 4153 1 841 . 1 1 82 82 ARG CG C 13 25.36 . . 1 . . . . . . . . . 4153 1 842 . 1 1 82 82 ARG CD C 13 41.32 . . 1 . . . . . . . . . 4153 1 843 . 1 1 82 82 ARG H H 1 8.26 . . 1 . . . . . . . . . 4153 1 844 . 1 1 82 82 ARG HA H 1 4.36 . . 1 . . . . . . . . . 4153 1 845 . 1 1 82 82 ARG HB3 H 1 1.92 . . 2 . . . . . . . . . 4153 1 846 . 1 1 82 82 ARG HB2 H 1 1.81 . . 2 . . . . . . . . . 4153 1 847 . 1 1 82 82 ARG HG2 H 1 1.66 . . 1 . . . . . . . . . 4153 1 848 . 1 1 82 82 ARG HG3 H 1 1.66 . . 1 . . . . . . . . . 4153 1 849 . 1 1 82 82 ARG HD2 H 1 3.20 . . 1 . . . . . . . . . 4153 1 850 . 1 1 82 82 ARG HD3 H 1 3.20 . . 1 . . . . . . . . . 4153 1 851 . 1 1 83 83 NVA N N 15 115.86 . . 1 . . . . . . . . . 4153 1 852 . 1 1 83 83 NVA CA C 13 36.96 . . 1 . . . . . . . . . 4153 1 853 . 1 1 83 83 NVA H H 1 7.97 . . 1 . . . . . . . . . 4153 1 854 . 1 1 83 83 NVA CB C 13 42.05 . . 1 . . . . . . . . . 4153 1 855 . 1 1 83 83 NVA CG C 13 55.33 . . 1 . . . . . . . . . 4153 1 856 . 1 1 83 83 NVA CD C 13 59.26 . . 1 . . . . . . . . . 4153 1 857 . 1 1 83 83 NVA HB3 H 1 3.28 . . 2 . . . . . . . . . 4153 1 858 . 1 1 83 83 NVA HB2 H 1 3.07 . . 2 . . . . . . . . . 4153 1 859 . 1 1 83 83 NVA HG3 H 1 1.56 . . 2 . . . . . . . . . 4153 1 860 . 1 1 83 83 NVA HG2 H 1 1.47 . . 2 . . . . . . . . . 4153 1 861 . 1 1 83 83 NVA HD1 H 1 1.81 . . 1 . . . . . . . . . 4153 1 862 . 1 1 83 83 NVA HD2 H 1 1.81 . . 1 . . . . . . . . . 4153 1 863 . 1 1 83 83 NVA HD3 H 1 1.81 . . 1 . . . . . . . . . 4153 1 stop_ save_