data_4600 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4600 _Entry.Title ; Nucleocapsid protein from Mason-Pfizer monkey virus (MPMV) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2000-12-21 _Entry.Original_release_date 2000-12-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Y. Gao . . . 4600 2 K. Kaluarachchi . . . 4600 3 D. Giedroc . P. . 4600 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4600 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 309 4600 '13C chemical shifts' 110 4600 '15N chemical shifts' 54 4600 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 . . 2000-12-21 2000-05-05 original author . 4600 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4600 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99043695 _Citation.DOI . _Citation.PubMed_ID 9827993 _Citation.Full_citation . _Citation.Title ; Solution Structure and Backbone Dynamics of Mason-Pfizer Monkey Virus (MPMV) Nucleocapsid Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _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 2265 _Citation.Page_last 2280 _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.Entry_ID _Citation_author.Citation_ID 1 Y. Gao . . . 4600 1 2 K. Kaluarachchi . . . 4600 1 3 D. Giedroc . P. . 4600 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Nucleocapsid protein' 4600 1 'Rna binding protein' 4600 1 Retrovirus 4600 1 'Viral protein' 4600 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_GAG _Assembly.Sf_category assembly _Assembly.Sf_framecode system_GAG _Assembly.Entry_ID 4600 _Assembly.ID 1 _Assembly.Name 'GAG Polyprotein' _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 free' _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 4600 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 GAG 1 $GAG . . . native . . . . . 4600 1 2 Zn 2 $ZN . . . native . . . . . 4600 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1CL4 . 'A Chain A, Nucleocapsid Protein From Mason-Pfizer Monkey Virus (Mpmv)' . . . . 4600 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'GAG Polyprotein' system 4600 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GAG _Entity.Sf_category entity _Entity.Sf_framecode GAG _Entity.Entry_ID 4600 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Protein (GAG Polyprotein)' _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 ; GGSCFKCGKKGHFAKNCHEH AHNNAEPKVPGLCPRCKRGK HWANECKSKTDNQGNPIPPH ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4498 . "GAG MPMV" . . . . . 100.00 61 100.00 100.00 6.29e-34 . . . . 4600 1 2 no PDB 1CL4 . "Nucleocapsid Protein From Mason-Pfizer Monkey Virus (Mpmv)" . . . . . 100.00 60 100.00 100.00 5.88e-34 . . . . 4600 1 3 no GB AAA47710 . "gag polyprotein [Mason-Pfizer monkey virus]" . . . . . 100.00 657 98.33 98.33 9.30e-33 . . . . 4600 1 4 no GB AAC82573 . "Pr78 [Mason-Pfizer monkey virus]" . . . . . 100.00 657 98.33 98.33 9.30e-33 . . . . 4600 1 5 no GB AAC82574 . "Pr95 [Mason-Pfizer monkey virus]" . . . . . 100.00 911 98.33 98.33 1.22e-32 . . . . 4600 1 6 no GB AAC82576 . "RT-IN [Mason-Pfizer monkey virus]" . . . . . 100.00 1771 98.33 98.33 2.30e-36 . . . . 4600 1 7 no GB ABD83648 . "codon usage optimized MPMV-gag protein [synthetic construct]" . . . . . 100.00 657 98.33 98.33 9.30e-33 . . . . 4600 1 8 no REF NP_056891 . "RT-IN [Mason-Pfizer monkey virus]" . . . . . 100.00 1771 98.33 98.33 2.30e-36 . . . . 4600 1 9 no REF NP_056892 . "Pr95 [Mason-Pfizer monkey virus]" . . . . . 100.00 911 98.33 98.33 1.22e-32 . . . . 4600 1 10 no REF NP_056893 . "Pr78 [Mason-Pfizer monkey virus]" . . . . . 100.00 657 98.33 98.33 9.30e-33 . . . . 4600 1 11 no REF NP_954556 . "p14 NC [Mason-Pfizer monkey virus]" . . . . . 100.00 97 98.33 98.33 1.91e-33 . . . . 4600 1 12 no REF NP_954564 . "DU [Mason-Pfizer monkey virus]" . . . . . 100.00 234 98.33 98.33 3.14e-34 . . . . 4600 1 13 no SP P07567 . "RecName: Full=Gag polyprotein; AltName: Full=Core polyprotein; Contains: RecName: Full=Matrix protein p10; Contains: RecName: F" . . . . . 100.00 657 98.33 98.33 9.30e-33 . . . . 4600 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Protein (GAG Polyprotein)' common 4600 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 21 GLY . 4600 1 2 22 GLY . 4600 1 3 23 SER . 4600 1 4 24 CYS . 4600 1 5 25 PHE . 4600 1 6 26 LYS . 4600 1 7 27 CYS . 4600 1 8 28 GLY . 4600 1 9 29 LYS . 4600 1 10 30 LYS . 4600 1 11 31 GLY . 4600 1 12 32 HIS . 4600 1 13 33 PHE . 4600 1 14 34 ALA . 4600 1 15 35 LYS . 4600 1 16 36 ASN . 4600 1 17 37 CYS . 4600 1 18 38 HIS . 4600 1 19 39 GLU . 4600 1 20 40 HIS . 4600 1 21 41 ALA . 4600 1 22 42 HIS . 4600 1 23 43 ASN . 4600 1 24 44 ASN . 4600 1 25 45 ALA . 4600 1 26 46 GLU . 4600 1 27 47 PRO . 4600 1 28 48 LYS . 4600 1 29 49 VAL . 4600 1 30 50 PRO . 4600 1 31 51 GLY . 4600 1 32 52 LEU . 4600 1 33 53 CYS . 4600 1 34 54 PRO . 4600 1 35 55 ARG . 4600 1 36 56 CYS . 4600 1 37 57 LYS . 4600 1 38 58 ARG . 4600 1 39 59 GLY . 4600 1 40 60 LYS . 4600 1 41 61 HIS . 4600 1 42 62 TRP . 4600 1 43 63 ALA . 4600 1 44 64 ASN . 4600 1 45 65 GLU . 4600 1 46 66 CYS . 4600 1 47 67 LYS . 4600 1 48 68 SER . 4600 1 49 69 LYS . 4600 1 50 70 THR . 4600 1 51 71 ASP . 4600 1 52 72 ASN . 4600 1 53 73 GLN . 4600 1 54 74 GLY . 4600 1 55 75 ASN . 4600 1 56 76 PRO . 4600 1 57 77 ILE . 4600 1 58 78 PRO . 4600 1 59 79 PRO . 4600 1 60 80 HIS . 4600 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 . GLY 1 1 4600 1 . GLY 2 2 4600 1 . SER 3 3 4600 1 . CYS 4 4 4600 1 . PHE 5 5 4600 1 . LYS 6 6 4600 1 . CYS 7 7 4600 1 . GLY 8 8 4600 1 . LYS 9 9 4600 1 . LYS 10 10 4600 1 . GLY 11 11 4600 1 . HIS 12 12 4600 1 . PHE 13 13 4600 1 . ALA 14 14 4600 1 . LYS 15 15 4600 1 . ASN 16 16 4600 1 . CYS 17 17 4600 1 . HIS 18 18 4600 1 . GLU 19 19 4600 1 . HIS 20 20 4600 1 . ALA 21 21 4600 1 . HIS 22 22 4600 1 . ASN 23 23 4600 1 . ASN 24 24 4600 1 . ALA 25 25 4600 1 . GLU 26 26 4600 1 . PRO 27 27 4600 1 . LYS 28 28 4600 1 . VAL 29 29 4600 1 . PRO 30 30 4600 1 . GLY 31 31 4600 1 . LEU 32 32 4600 1 . CYS 33 33 4600 1 . PRO 34 34 4600 1 . ARG 35 35 4600 1 . CYS 36 36 4600 1 . LYS 37 37 4600 1 . ARG 38 38 4600 1 . GLY 39 39 4600 1 . LYS 40 40 4600 1 . HIS 41 41 4600 1 . TRP 42 42 4600 1 . ALA 43 43 4600 1 . ASN 44 44 4600 1 . GLU 45 45 4600 1 . CYS 46 46 4600 1 . LYS 47 47 4600 1 . SER 48 48 4600 1 . LYS 49 49 4600 1 . THR 50 50 4600 1 . ASP 51 51 4600 1 . ASN 52 52 4600 1 . GLN 53 53 4600 1 . GLY 54 54 4600 1 . ASN 55 55 4600 1 . PRO 56 56 4600 1 . ILE 57 57 4600 1 . PRO 58 58 4600 1 . PRO 59 59 4600 1 . HIS 60 60 4600 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4600 _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 . 4600 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 4600 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GAG . . virus . . 'Mason-Pfizer monkey virus' . . . . . . . . . . . . . . . . . . . . . . . . . . . 4600 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 4600 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GAG . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)/PLYSS . . . . . . . . . . . . . . . PT72180.MPMV . . . . . . 4600 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 4600 _Chem_comp.ID ZN _Chem_comp.Provenance . _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.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 Fri Jun 10 14:33:36 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 [Zn+2] SMILES ACDLabs 10.04 4600 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4600 ZN [Zn++] SMILES CACTVS 3.341 4600 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4600 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4600 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 4600 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4600 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 4600 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4600 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 . 4600 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4600 _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 'Protein (GAG Polyprotein)' . . . 1 $GAG . . . . . mM . . . . 4600 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4600 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . n/a 4600 1 temperature 298.0 . K 4600 1 pressure 1 . atm 4600 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4600 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4600 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4600 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model 'UNITY INOVA' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4600 _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 VARIAN 'UNITY INOVA' . 500 . . . 4600 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 4600 _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 . . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4600 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4600 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4600 1 C 13 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4600 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4600 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4600 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4600 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 SER N N 15 114.8 . . . . . . . . . . . 4600 1 2 . 1 1 3 3 SER H H 1 7.85 . . . . . . . . . . . 4600 1 3 . 1 1 3 3 SER C C 13 173.0 . . . . . . . . . . . 4600 1 4 . 1 1 3 3 SER CA C 13 57.8 . . . . . . . . . . . 4600 1 5 . 1 1 3 3 SER HA H 1 4.39 . . . . . . . . . . . 4600 1 6 . 1 1 3 3 SER HB2 H 1 3.80 . . . . . . . . . . . 4600 1 7 . 1 1 3 3 SER HB3 H 1 3.45 . . . . . . . . . . . 4600 1 8 . 1 1 4 4 CYS N N 15 126.0 . . . . . . . . . . . 4600 1 9 . 1 1 4 4 CYS H H 1 8.25 . . . . . . . . . . . 4600 1 10 . 1 1 4 4 CYS C C 13 178.5 . . . . . . . . . . . 4600 1 11 . 1 1 4 4 CYS CA C 13 59.7 . . . . . . . . . . . 4600 1 12 . 1 1 4 4 CYS HA H 1 4.16 . . . . . . . . . . . 4600 1 13 . 1 1 4 4 CYS HB2 H 1 2.81 . . . . . . . . . . . 4600 1 14 . 1 1 4 4 CYS HB3 H 1 1.88 . . . . . . . . . . . 4600 1 15 . 1 1 5 5 PHE N N 15 127.7 . . . . . . . . . . . 4600 1 16 . 1 1 5 5 PHE H H 1 8.27 . . . . . . . . . . . 4600 1 17 . 1 1 5 5 PHE C C 13 175.9 . . . . . . . . . . . 4600 1 18 . 1 1 5 5 PHE CA C 13 59.1 . . . . . . . . . . . 4600 1 19 . 1 1 5 5 PHE HA H 1 4.54 . . . . . . . . . . . 4600 1 20 . 1 1 5 5 PHE HB2 H 1 3.29 . . . . . . . . . . . 4600 1 21 . 1 1 5 5 PHE HB3 H 1 3.10 . . . . . . . . . . . 4600 1 22 . 1 1 5 5 PHE HD1 H 1 7.24 . . . . . . . . . . . 4600 1 23 . 1 1 5 5 PHE HD2 H 1 7.24 . . . . . . . . . . . 4600 1 24 . 1 1 5 5 PHE HZ H 1 7.24 . . . . . . . . . . . 4600 1 25 . 1 1 6 6 LYS N N 15 123.7 . . . . . . . . . . . 4600 1 26 . 1 1 6 6 LYS H H 1 9.14 . . . . . . . . . . . 4600 1 27 . 1 1 6 6 LYS C C 13 177.5 . . . . . . . . . . . 4600 1 28 . 1 1 6 6 LYS CA C 13 59.2 . . . . . . . . . . . 4600 1 29 . 1 1 6 6 LYS HA H 1 4.14 . . . . . . . . . . . 4600 1 30 . 1 1 6 6 LYS HB2 H 1 1.83 . . . . . . . . . . . 4600 1 31 . 1 1 6 6 LYS HB3 H 1 1.60 . . . . . . . . . . . 4600 1 32 . 1 1 6 6 LYS HG2 H 1 1.16 . . . . . . . . . . . 4600 1 33 . 1 1 6 6 LYS HG3 H 1 1.03 . . . . . . . . . . . 4600 1 34 . 1 1 7 7 CYS N N 15 116.6 . . . . . . . . . . . 4600 1 35 . 1 1 7 7 CYS H H 1 8.44 . . . . . . . . . . . 4600 1 36 . 1 1 7 7 CYS C C 13 176.5 . . . . . . . . . . . 4600 1 37 . 1 1 7 7 CYS CA C 13 58.3 . . . . . . . . . . . 4600 1 38 . 1 1 7 7 CYS HA H 1 4.93 . . . . . . . . . . . 4600 1 39 . 1 1 7 7 CYS HB2 H 1 3.15 . . . . . . . . . . . 4600 1 40 . 1 1 7 7 CYS HB3 H 1 2.48 . . . . . . . . . . . 4600 1 41 . 1 1 8 8 GLY N N 15 113.0 . . . . . . . . . . . 4600 1 42 . 1 1 8 8 GLY H H 1 7.95 . . . . . . . . . . . 4600 1 43 . 1 1 8 8 GLY C C 13 174.1 . . . . . . . . . . . 4600 1 44 . 1 1 8 8 GLY CA C 13 46.1 . . . . . . . . . . . 4600 1 45 . 1 1 8 8 GLY HA2 H 1 4.12 . . . . . . . . . . . 4600 1 46 . 1 1 8 8 GLY HA3 H 1 3.83 . . . . . . . . . . . 4600 1 47 . 1 1 9 9 LYS N N 15 121.3 . . . . . . . . . . . 4600 1 48 . 1 1 9 9 LYS H H 1 8.35 . . . . . . . . . . . 4600 1 49 . 1 1 9 9 LYS C C 13 175.7 . . . . . . . . . . . 4600 1 50 . 1 1 9 9 LYS CA C 13 56.3 . . . . . . . . . . . 4600 1 51 . 1 1 9 9 LYS HA H 1 4.42 . . . . . . . . . . . 4600 1 52 . 1 1 9 9 LYS HB2 H 1 1.85 . . . . . . . . . . . 4600 1 53 . 1 1 9 9 LYS HB3 H 1 1.71 . . . . . . . . . . . 4600 1 54 . 1 1 9 9 LYS HG2 H 1 1.57 . . . . . . . . . . . 4600 1 55 . 1 1 9 9 LYS HG3 H 1 1.40 . . . . . . . . . . . 4600 1 56 . 1 1 10 10 LYS N N 15 117.9 . . . . . . . . . . . 4600 1 57 . 1 1 10 10 LYS H H 1 8.22 . . . . . . . . . . . 4600 1 58 . 1 1 10 10 LYS C C 13 178.1 . . . . . . . . . . . 4600 1 59 . 1 1 10 10 LYS CA C 13 56.1 . . . . . . . . . . . 4600 1 60 . 1 1 10 10 LYS HA H 1 4.33 . . . . . . . . . . . 4600 1 61 . 1 1 10 10 LYS HB2 H 1 1.74 . . . . . . . . . . . 4600 1 62 . 1 1 10 10 LYS HB3 H 1 1.64 . . . . . . . . . . . 4600 1 63 . 1 1 10 10 LYS HG2 H 1 1.43 . . . . . . . . . . . 4600 1 64 . 1 1 10 10 LYS HG3 H 1 1.29 . . . . . . . . . . . 4600 1 65 . 1 1 11 11 GLY N N 15 106.7 . . . . . . . . . . . 4600 1 66 . 1 1 11 11 GLY H H 1 8.23 . . . . . . . . . . . 4600 1 67 . 1 1 11 11 GLY C C 13 173.4 . . . . . . . . . . . 4600 1 68 . 1 1 11 11 GLY CA C 13 45.5 . . . . . . . . . . . 4600 1 69 . 1 1 11 11 GLY HA2 H 1 4.31 . . . . . . . . . . . 4600 1 70 . 1 1 11 11 GLY HA3 H 1 3.53 . . . . . . . . . . . 4600 1 71 . 1 1 12 12 HIS N N 15 112.6 . . . . . . . . . . . 4600 1 72 . 1 1 12 12 HIS H H 1 6.89 . . . . . . . . . . . 4600 1 73 . 1 1 12 12 HIS C C 13 171.8 . . . . . . . . . . . 4600 1 74 . 1 1 12 12 HIS CA C 13 55.0 . . . . . . . . . . . 4600 1 75 . 1 1 12 12 HIS HA H 1 4.56 . . . . . . . . . . . 4600 1 76 . 1 1 12 12 HIS HB2 H 1 3.05 . . . . . . . . . . . 4600 1 77 . 1 1 12 12 HIS HD2 H 1 6.70 . . . . . . . . . . . 4600 1 78 . 1 1 12 12 HIS HE1 H 1 7.38 . . . . . . . . . . . 4600 1 79 . 1 1 13 13 PHE N N 15 116.0 . . . . . . . . . . . 4600 1 80 . 1 1 13 13 PHE H H 1 8.44 . . . . . . . . . . . 4600 1 81 . 1 1 13 13 PHE C C 13 177.5 . . . . . . . . . . . 4600 1 82 . 1 1 13 13 PHE CA C 13 55.9 . . . . . . . . . . . 4600 1 83 . 1 1 13 13 PHE HA H 1 4.84 . . . . . . . . . . . 4600 1 84 . 1 1 13 13 PHE HB2 H 1 3.47 . . . . . . . . . . . 4600 1 85 . 1 1 13 13 PHE HB3 H 1 2.82 . . . . . . . . . . . 4600 1 86 . 1 1 13 13 PHE HD1 H 1 7.29 . . . . . . . . . . . 4600 1 87 . 1 1 13 13 PHE HD2 H 1 7.29 . . . . . . . . . . . 4600 1 88 . 1 1 13 13 PHE HZ H 1 7.29 . . . . . . . . . . . 4600 1 89 . 1 1 14 14 ALA N N 15 124.6 . . . . . . . . . . . 4600 1 90 . 1 1 14 14 ALA H H 1 8.97 . . . . . . . . . . . 4600 1 91 . 1 1 14 14 ALA C C 13 180.4 . . . . . . . . . . . 4600 1 92 . 1 1 14 14 ALA CA C 13 55.9 . . . . . . . . . . . 4600 1 93 . 1 1 14 14 ALA HA H 1 4.87 . . . . . . . . . . . 4600 1 94 . 1 1 14 14 ALA HB1 H 1 1.33 . . . . . . . . . . . 4600 1 95 . 1 1 14 14 ALA HB2 H 1 1.33 . . . . . . . . . . . 4600 1 96 . 1 1 14 14 ALA HB3 H 1 1.33 . . . . . . . . . . . 4600 1 97 . 1 1 15 15 LYS N N 15 115.4 . . . . . . . . . . . 4600 1 98 . 1 1 15 15 LYS H H 1 8.27 . . . . . . . . . . . 4600 1 99 . 1 1 15 15 LYS C C 13 176.3 . . . . . . . . . . . 4600 1 100 . 1 1 15 15 LYS CA C 13 58.4 . . . . . . . . . . . 4600 1 101 . 1 1 15 15 LYS HA H 1 4.14 . . . . . . . . . . . 4600 1 102 . 1 1 15 15 LYS HB2 H 1 1.91 . . . . . . . . . . . 4600 1 103 . 1 1 15 15 LYS HB3 H 1 1.74 . . . . . . . . . . . 4600 1 104 . 1 1 15 15 LYS HG2 H 1 1.36 . . . . . . . . . . . 4600 1 105 . 1 1 15 15 LYS HG3 H 1 0.91 . . . . . . . . . . . 4600 1 106 . 1 1 16 16 ASN N N 15 115.2 . . . . . . . . . . . 4600 1 107 . 1 1 16 16 ASN H H 1 7.94 . . . . . . . . . . . 4600 1 108 . 1 1 16 16 ASN C C 13 173.1 . . . . . . . . . . . 4600 1 109 . 1 1 16 16 ASN CA C 13 51.9 . . . . . . . . . . . 4600 1 110 . 1 1 16 16 ASN HA H 1 4.70 . . . . . . . . . . . 4600 1 111 . 1 1 16 16 ASN HB2 H 1 3.10 . . . . . . . . . . . 4600 1 112 . 1 1 16 16 ASN HB3 H 1 2.57 . . . . . . . . . . . 4600 1 113 . 1 1 17 17 CYS N N 15 122.7 . . . . . . . . . . . 4600 1 114 . 1 1 17 17 CYS H H 1 7.42 . . . . . . . . . . . 4600 1 115 . 1 1 17 17 CYS CA C 13 62.0 . . . . . . . . . . . 4600 1 116 . 1 1 17 17 CYS HA H 1 3.67 . . . . . . . . . . . 4600 1 117 . 1 1 17 17 CYS HB2 H 1 3.15 . . . . . . . . . . . 4600 1 118 . 1 1 17 17 CYS HB3 H 1 2.82 . . . . . . . . . . . 4600 1 119 . 1 1 18 18 HIS CA C 13 54.0 . . . . . . . . . . . 4600 1 120 . 1 1 18 18 HIS HB2 H 1 3.33 . . . . . . . . . . . 4600 1 121 . 1 1 18 18 HIS HD2 H 1 7.12 . . . . . . . . . . . 4600 1 122 . 1 1 19 19 GLU N N 15 122.5 . . . . . . . . . . . 4600 1 123 . 1 1 19 19 GLU H H 1 8.41 . . . . . . . . . . . 4600 1 124 . 1 1 19 19 GLU C C 13 176.1 . . . . . . . . . . . 4600 1 125 . 1 1 19 19 GLU CA C 13 56.9 . . . . . . . . . . . 4600 1 126 . 1 1 19 19 GLU HA H 1 4.14 . . . . . . . . . . . 4600 1 127 . 1 1 19 19 GLU HB2 H 1 1.89 . . . . . . . . . . . 4600 1 128 . 1 1 19 19 GLU HB3 H 1 1.81 . . . . . . . . . . . 4600 1 129 . 1 1 19 19 GLU HG2 H 1 2.12 . . . . . . . . . . . 4600 1 130 . 1 1 19 19 GLU HG3 H 1 2.12 . . . . . . . . . . . 4600 1 131 . 1 1 20 20 HIS HB2 H 1 3.25 . . . . . . . . . . . 4600 1 132 . 1 1 20 20 HIS HB3 H 1 2.95 . . . . . . . . . . . 4600 1 133 . 1 1 20 20 HIS HD2 H 1 7.02 . . . . . . . . . . . 4600 1 134 . 1 1 20 20 HIS HE1 H 1 8.28 . . . . . . . . . . . 4600 1 135 . 1 1 21 21 ALA N N 15 130.5 . . . . . . . . . . . 4600 1 136 . 1 1 21 21 ALA H H 1 8.11 . . . . . . . . . . . 4600 1 137 . 1 1 21 21 ALA C C 13 179.5 . . . . . . . . . . . 4600 1 138 . 1 1 21 21 ALA CA C 13 53.6 . . . . . . . . . . . 4600 1 139 . 1 1 21 21 ALA HA H 1 4.09 . . . . . . . . . . . 4600 1 140 . 1 1 21 21 ALA HB1 H 1 1.27 . . . . . . . . . . . 4600 1 141 . 1 1 21 21 ALA HB2 H 1 1.27 . . . . . . . . . . . 4600 1 142 . 1 1 21 21 ALA HB3 H 1 1.27 . . . . . . . . . . . 4600 1 143 . 1 1 22 22 HIS HD2 H 1 7.38 . . . . . . . . . . . 4600 1 144 . 1 1 22 22 HIS HE1 H 1 8.09 . . . . . . . . . . . 4600 1 145 . 1 1 23 23 ASN N N 15 121.7 . . . . . . . . . . . 4600 1 146 . 1 1 23 23 ASN H H 1 8.36 . . . . . . . . . . . 4600 1 147 . 1 1 23 23 ASN C C 13 176.3 . . . . . . . . . . . 4600 1 148 . 1 1 23 23 ASN CA C 13 52.3 . . . . . . . . . . . 4600 1 149 . 1 1 23 23 ASN HA H 1 4.26 . . . . . . . . . . . 4600 1 150 . 1 1 23 23 ASN HB2 H 1 2.25 . . . . . . . . . . . 4600 1 151 . 1 1 24 24 ASN N N 15 127.5 . . . . . . . . . . . 4600 1 152 . 1 1 24 24 ASN H H 1 7.90 . . . . . . . . . . . 4600 1 153 . 1 1 24 24 ASN C C 13 174.6 . . . . . . . . . . . 4600 1 154 . 1 1 24 24 ASN CA C 13 53.3 . . . . . . . . . . . 4600 1 155 . 1 1 24 24 ASN HA H 1 4.64 . . . . . . . . . . . 4600 1 156 . 1 1 24 24 ASN HB2 H 1 2.80 . . . . . . . . . . . 4600 1 157 . 1 1 24 24 ASN HB3 H 1 2.71 . . . . . . . . . . . 4600 1 158 . 1 1 24 24 ASN HD21 H 1 7.56 . . . . . . . . . . . 4600 1 159 . 1 1 24 24 ASN HD22 H 1 6.89 . . . . . . . . . . . 4600 1 160 . 1 1 24 24 ASN ND2 N 15 112.5 . . . . . . . . . . . 4600 1 161 . 1 1 25 25 ALA N N 15 123.4 . . . . . . . . . . . 4600 1 162 . 1 1 25 25 ALA H H 1 8.18 . . . . . . . . . . . 4600 1 163 . 1 1 25 25 ALA C C 13 177.2 . . . . . . . . . . . 4600 1 164 . 1 1 25 25 ALA CA C 13 52.2 . . . . . . . . . . . 4600 1 165 . 1 1 25 25 ALA HA H 1 4.29 . . . . . . . . . . . 4600 1 166 . 1 1 25 25 ALA HB1 H 1 1.31 . . . . . . . . . . . 4600 1 167 . 1 1 25 25 ALA HB2 H 1 1.31 . . . . . . . . . . . 4600 1 168 . 1 1 25 25 ALA HB3 H 1 1.31 . . . . . . . . . . . 4600 1 169 . 1 1 26 26 GLU N N 15 121.2 . . . . . . . . . . . 4600 1 170 . 1 1 26 26 GLU H H 1 8.19 . . . . . . . . . . . 4600 1 171 . 1 1 26 26 GLU C C 13 174.5 . . . . . . . . . . . 4600 1 172 . 1 1 26 26 GLU CA C 13 54.3 . . . . . . . . . . . 4600 1 173 . 1 1 26 26 GLU HA H 1 4.50 . . . . . . . . . . . 4600 1 174 . 1 1 26 26 GLU HB2 H 1 1.97 . . . . . . . . . . . 4600 1 175 . 1 1 26 26 GLU HB3 H 1 1.87 . . . . . . . . . . . 4600 1 176 . 1 1 26 26 GLU HG2 H 1 2.23 . . . . . . . . . . . 4600 1 177 . 1 1 26 26 GLU HG3 H 1 2.23 . . . . . . . . . . . 4600 1 178 . 1 1 27 27 PRO C C 13 176.7 . . . . . . . . . . . 4600 1 179 . 1 1 27 27 PRO CA C 13 63.2 . . . . . . . . . . . 4600 1 180 . 1 1 27 27 PRO HA H 1 4.40 . . . . . . . . . . . 4600 1 181 . 1 1 27 27 PRO HB2 H 1 2.29 . . . . . . . . . . . 4600 1 182 . 1 1 27 27 PRO HB3 H 1 1.94 . . . . . . . . . . . 4600 1 183 . 1 1 28 28 LYS N N 15 121.2 . . . . . . . . . . . 4600 1 184 . 1 1 28 28 LYS H H 1 8.49 . . . . . . . . . . . 4600 1 185 . 1 1 28 28 LYS C C 13 176.1 . . . . . . . . . . . 4600 1 186 . 1 1 28 28 LYS CA C 13 56.1 . . . . . . . . . . . 4600 1 187 . 1 1 28 28 LYS HA H 1 4.44 . . . . . . . . . . . 4600 1 188 . 1 1 28 28 LYS HB2 H 1 1.93 . . . . . . . . . . . 4600 1 189 . 1 1 28 28 LYS HB3 H 1 1.82 . . . . . . . . . . . 4600 1 190 . 1 1 28 28 LYS HG2 H 1 1.66 . . . . . . . . . . . 4600 1 191 . 1 1 28 28 LYS HG3 H 1 1.48 . . . . . . . . . . . 4600 1 192 . 1 1 28 28 LYS HE2 H 1 2.93 . . . . . . . . . . . 4600 1 193 . 1 1 28 28 LYS HE3 H 1 2.93 . . . . . . . . . . . 4600 1 194 . 1 1 29 29 VAL N N 15 120.3 . . . . . . . . . . . 4600 1 195 . 1 1 29 29 VAL H H 1 8.08 . . . . . . . . . . . 4600 1 196 . 1 1 29 29 VAL C C 13 175.1 . . . . . . . . . . . 4600 1 197 . 1 1 29 29 VAL CA C 13 58.8 . . . . . . . . . . . 4600 1 198 . 1 1 29 29 VAL HA H 1 4.48 . . . . . . . . . . . 4600 1 199 . 1 1 29 29 VAL HB H 1 1.99 . . . . . . . . . . . 4600 1 200 . 1 1 29 29 VAL HG11 H 1 0.84 . . . . . . . . . . . 4600 1 201 . 1 1 29 29 VAL HG12 H 1 0.84 . . . . . . . . . . . 4600 1 202 . 1 1 29 29 VAL HG13 H 1 0.84 . . . . . . . . . . . 4600 1 203 . 1 1 29 29 VAL HG21 H 1 0.79 . . . . . . . . . . . 4600 1 204 . 1 1 29 29 VAL HG22 H 1 0.79 . . . . . . . . . . . 4600 1 205 . 1 1 29 29 VAL HG23 H 1 0.79 . . . . . . . . . . . 4600 1 206 . 1 1 30 30 PRO C C 13 177.1 . . . . . . . . . . . 4600 1 207 . 1 1 30 30 PRO CA C 13 63.0 . . . . . . . . . . . 4600 1 208 . 1 1 30 30 PRO HA H 1 3.33 . . . . . . . . . . . 4600 1 209 . 1 1 30 30 PRO HB2 H 1 1.06 . . . . . . . . . . . 4600 1 210 . 1 1 30 30 PRO HB3 H 1 0.33 . . . . . . . . . . . 4600 1 211 . 1 1 30 30 PRO HG2 H 1 1.38 . . . . . . . . . . . 4600 1 212 . 1 1 30 30 PRO HG3 H 1 1.03 . . . . . . . . . . . 4600 1 213 . 1 1 30 30 PRO HD2 H 1 3.48 . . . . . . . . . . . 4600 1 214 . 1 1 30 30 PRO HD3 H 1 3.28 . . . . . . . . . . . 4600 1 215 . 1 1 31 31 GLY N N 15 107.1 . . . . . . . . . . . 4600 1 216 . 1 1 31 31 GLY H H 1 7.44 . . . . . . . . . . . 4600 1 217 . 1 1 31 31 GLY C C 13 172.6 . . . . . . . . . . . 4600 1 218 . 1 1 31 31 GLY CA C 13 43.2 . . . . . . . . . . . 4600 1 219 . 1 1 31 31 GLY HA2 H 1 3.99 . . . . . . . . . . . 4600 1 220 . 1 1 31 31 GLY HA3 H 1 3.50 . . . . . . . . . . . 4600 1 221 . 1 1 32 32 LEU N N 15 118.7 . . . . . . . . . . . 4600 1 222 . 1 1 32 32 LEU H H 1 7.94 . . . . . . . . . . . 4600 1 223 . 1 1 32 32 LEU C C 13 176.9 . . . . . . . . . . . 4600 1 224 . 1 1 32 32 LEU CA C 13 55.4 . . . . . . . . . . . 4600 1 225 . 1 1 32 32 LEU HA H 1 3.60 . . . . . . . . . . . 4600 1 226 . 1 1 32 32 LEU HB2 H 1 1.40 . . . . . . . . . . . 4600 1 227 . 1 1 32 32 LEU HB3 H 1 1.23 . . . . . . . . . . . 4600 1 228 . 1 1 32 32 LEU HG H 1 1.30 . . . . . . . . . . . 4600 1 229 . 1 1 32 32 LEU HD11 H 1 0.69 . . . . . . . . . . . 4600 1 230 . 1 1 32 32 LEU HD12 H 1 0.69 . . . . . . . . . . . 4600 1 231 . 1 1 32 32 LEU HD13 H 1 0.69 . . . . . . . . . . . 4600 1 232 . 1 1 32 32 LEU HD21 H 1 0.55 . . . . . . . . . . . 4600 1 233 . 1 1 32 32 LEU HD22 H 1 0.55 . . . . . . . . . . . 4600 1 234 . 1 1 32 32 LEU HD23 H 1 0.55 . . . . . . . . . . . 4600 1 235 . 1 1 33 33 CYS N N 15 131.5 . . . . . . . . . . . 4600 1 236 . 1 1 33 33 CYS H H 1 8.34 . . . . . . . . . . . 4600 1 237 . 1 1 33 33 CYS C C 13 176.1 . . . . . . . . . . . 4600 1 238 . 1 1 33 33 CYS CA C 13 56.7 . . . . . . . . . . . 4600 1 239 . 1 1 33 33 CYS HA H 1 4.56 . . . . . . . . . . . 4600 1 240 . 1 1 33 33 CYS HB2 H 1 2.68 . . . . . . . . . . . 4600 1 241 . 1 1 33 33 CYS HB3 H 1 1.87 . . . . . . . . . . . 4600 1 242 . 1 1 34 34 PRO C C 13 177.1 . . . . . . . . . . . 4600 1 243 . 1 1 34 34 PRO CA C 13 63.8 . . . . . . . . . . . 4600 1 244 . 1 1 34 34 PRO HA H 1 4.46 . . . . . . . . . . . 4600 1 245 . 1 1 34 34 PRO HB2 H 1 2.28 . . . . . . . . . . . 4600 1 246 . 1 1 34 34 PRO HB3 H 1 2.02 . . . . . . . . . . . 4600 1 247 . 1 1 34 34 PRO HG2 H 1 2.18 . . . . . . . . . . . 4600 1 248 . 1 1 34 34 PRO HG3 H 1 2.04 . . . . . . . . . . . 4600 1 249 . 1 1 34 34 PRO HD2 H 1 4.12 . . . . . . . . . . . 4600 1 250 . 1 1 34 34 PRO HD3 H 1 4.12 . . . . . . . . . . . 4600 1 251 . 1 1 35 35 ARG N N 15 123.4 . . . . . . . . . . . 4600 1 252 . 1 1 35 35 ARG H H 1 9.30 . . . . . . . . . . . 4600 1 253 . 1 1 35 35 ARG C C 13 176.6 . . . . . . . . . . . 4600 1 254 . 1 1 35 35 ARG CA C 13 58.7 . . . . . . . . . . . 4600 1 255 . 1 1 35 35 ARG HA H 1 4.27 . . . . . . . . . . . 4600 1 256 . 1 1 35 35 ARG HB2 H 1 2.03 . . . . . . . . . . . 4600 1 257 . 1 1 35 35 ARG HB3 H 1 1.92 . . . . . . . . . . . 4600 1 258 . 1 1 35 35 ARG HG2 H 1 1.64 . . . . . . . . . . . 4600 1 259 . 1 1 35 35 ARG HG3 H 1 1.48 . . . . . . . . . . . 4600 1 260 . 1 1 35 35 ARG HD2 H 1 3.20 . . . . . . . . . . . 4600 1 261 . 1 1 35 35 ARG HD3 H 1 3.20 . . . . . . . . . . . 4600 1 262 . 1 1 36 36 CYS N N 15 116.1 . . . . . . . . . . . 4600 1 263 . 1 1 36 36 CYS H H 1 8.65 . . . . . . . . . . . 4600 1 264 . 1 1 36 36 CYS C C 13 174.1 . . . . . . . . . . . 4600 1 265 . 1 1 36 36 CYS CA C 13 57.9 . . . . . . . . . . . 4600 1 266 . 1 1 36 36 CYS HA H 1 4.87 . . . . . . . . . . . 4600 1 267 . 1 1 36 36 CYS HB2 H 1 3.16 . . . . . . . . . . . 4600 1 268 . 1 1 36 36 CYS HB3 H 1 2.63 . . . . . . . . . . . 4600 1 269 . 1 1 37 37 LYS N N 15 118.3 . . . . . . . . . . . 4600 1 270 . 1 1 37 37 LYS H H 1 8.02 . . . . . . . . . . . 4600 1 271 . 1 1 37 37 LYS C C 13 176.2 . . . . . . . . . . . 4600 1 272 . 1 1 37 37 LYS CA C 13 58.6 . . . . . . . . . . . 4600 1 273 . 1 1 37 37 LYS HA H 1 3.98 . . . . . . . . . . . 4600 1 274 . 1 1 37 37 LYS HB2 H 1 2.00 . . . . . . . . . . . 4600 1 275 . 1 1 37 37 LYS HB3 H 1 1.30 . . . . . . . . . . . 4600 1 276 . 1 1 37 37 LYS HG2 H 1 1.64 . . . . . . . . . . . 4600 1 277 . 1 1 37 37 LYS HG3 H 1 1.55 . . . . . . . . . . . 4600 1 278 . 1 1 38 38 ARG N N 15 117.3 . . . . . . . . . . . 4600 1 279 . 1 1 38 38 ARG H H 1 8.89 . . . . . . . . . . . 4600 1 280 . 1 1 38 38 ARG C C 13 176.3 . . . . . . . . . . . 4600 1 281 . 1 1 38 38 ARG CA C 13 56.8 . . . . . . . . . . . 4600 1 282 . 1 1 38 38 ARG HA H 1 4.47 . . . . . . . . . . . 4600 1 283 . 1 1 38 38 ARG HB2 H 1 2.02 . . . . . . . . . . . 4600 1 284 . 1 1 38 38 ARG HB3 H 1 1.78 . . . . . . . . . . . 4600 1 285 . 1 1 38 38 ARG HG2 H 1 1.51 . . . . . . . . . . . 4600 1 286 . 1 1 38 38 ARG HG3 H 1 1.27 . . . . . . . . . . . 4600 1 287 . 1 1 38 38 ARG HD2 H 1 3.11 . . . . . . . . . . . 4600 1 288 . 1 1 38 38 ARG HD3 H 1 3.11 . . . . . . . . . . . 4600 1 289 . 1 1 39 39 GLY N N 15 103.7 . . . . . . . . . . . 4600 1 290 . 1 1 39 39 GLY H H 1 7.03 . . . . . . . . . . . 4600 1 291 . 1 1 39 39 GLY C C 13 173.1 . . . . . . . . . . . 4600 1 292 . 1 1 39 39 GLY CA C 13 44.0 . . . . . . . . . . . 4600 1 293 . 1 1 39 39 GLY HA2 H 1 4.06 . . . . . . . . . . . 4600 1 294 . 1 1 39 39 GLY HA3 H 1 3.90 . . . . . . . . . . . 4600 1 295 . 1 1 40 40 LYS N N 15 120.9 . . . . . . . . . . . 4600 1 296 . 1 1 40 40 LYS H H 1 8.54 . . . . . . . . . . . 4600 1 297 . 1 1 40 40 LYS C C 13 174.2 . . . . . . . . . . . 4600 1 298 . 1 1 40 40 LYS CA C 13 55.7 . . . . . . . . . . . 4600 1 299 . 1 1 40 40 LYS HA H 1 4.31 . . . . . . . . . . . 4600 1 300 . 1 1 40 40 LYS HB2 H 1 1.52 . . . . . . . . . . . 4600 1 301 . 1 1 40 40 LYS HB3 H 1 1.24 . . . . . . . . . . . 4600 1 302 . 1 1 40 40 LYS HG2 H 1 0.74 . . . . . . . . . . . 4600 1 303 . 1 1 40 40 LYS HG3 H 1 0.74 . . . . . . . . . . . 4600 1 304 . 1 1 41 41 HIS N N 15 117.5 . . . . . . . . . . . 4600 1 305 . 1 1 41 41 HIS H H 1 6.92 . . . . . . . . . . . 4600 1 306 . 1 1 41 41 HIS C C 13 173.2 . . . . . . . . . . . 4600 1 307 . 1 1 41 41 HIS CA C 13 54.1 . . . . . . . . . . . 4600 1 308 . 1 1 41 41 HIS HA H 1 4.29 . . . . . . . . . . . 4600 1 309 . 1 1 41 41 HIS HB2 H 1 3.38 . . . . . . . . . . . 4600 1 310 . 1 1 41 41 HIS HB3 H 1 3.31 . . . . . . . . . . . 4600 1 311 . 1 1 41 41 HIS HD2 H 1 6.87 . . . . . . . . . . . 4600 1 312 . 1 1 41 41 HIS HE1 H 1 7.41 . . . . . . . . . . . 4600 1 313 . 1 1 42 42 TRP N N 15 120.1 . . . . . . . . . . . 4600 1 314 . 1 1 42 42 TRP H H 1 8.58 . . . . . . . . . . . 4600 1 315 . 1 1 42 42 TRP C C 13 178.5 . . . . . . . . . . . 4600 1 316 . 1 1 42 42 TRP CA C 13 56.7 . . . . . . . . . . . 4600 1 317 . 1 1 42 42 TRP HA H 1 4.88 . . . . . . . . . . . 4600 1 318 . 1 1 42 42 TRP HB2 H 1 3.67 . . . . . . . . . . . 4600 1 319 . 1 1 42 42 TRP HB3 H 1 2.99 . . . . . . . . . . . 4600 1 320 . 1 1 42 42 TRP HD1 H 1 7.43 . . . . . . . . . . . 4600 1 321 . 1 1 42 42 TRP HE1 H 1 10.17 . . . . . . . . . . . 4600 1 322 . 1 1 42 42 TRP HE3 H 1 7.91 . . . . . . . . . . . 4600 1 323 . 1 1 42 42 TRP HZ2 H 1 7.21 . . . . . . . . . . . 4600 1 324 . 1 1 42 42 TRP HZ3 H 1 7.13 . . . . . . . . . . . 4600 1 325 . 1 1 42 42 TRP HH2 H 1 6.93 . . . . . . . . . . . 4600 1 326 . 1 1 42 42 TRP NE1 N 15 127.0 . . . . . . . . . . . 4600 1 327 . 1 1 43 43 ALA N N 15 125.8 . . . . . . . . . . . 4600 1 328 . 1 1 43 43 ALA H H 1 9.49 . . . . . . . . . . . 4600 1 329 . 1 1 43 43 ALA C C 13 180.1 . . . . . . . . . . . 4600 1 330 . 1 1 43 43 ALA CA C 13 55.7 . . . . . . . . . . . 4600 1 331 . 1 1 43 43 ALA HA H 1 4.74 . . . . . . . . . . . 4600 1 332 . 1 1 43 43 ALA HB1 H 1 1.56 . . . . . . . . . . . 4600 1 333 . 1 1 43 43 ALA HB2 H 1 1.56 . . . . . . . . . . . 4600 1 334 . 1 1 43 43 ALA HB3 H 1 1.56 . . . . . . . . . . . 4600 1 335 . 1 1 44 44 ASN N N 15 111.6 . . . . . . . . . . . 4600 1 336 . 1 1 44 44 ASN H H 1 8.54 . . . . . . . . . . . 4600 1 337 . 1 1 44 44 ASN C C 13 175.8 . . . . . . . . . . . 4600 1 338 . 1 1 44 44 ASN CA C 13 54.8 . . . . . . . . . . . 4600 1 339 . 1 1 44 44 ASN HA H 1 4.50 . . . . . . . . . . . 4600 1 340 . 1 1 44 44 ASN HB2 H 1 2.92 . . . . . . . . . . . 4600 1 341 . 1 1 44 44 ASN HB3 H 1 2.77 . . . . . . . . . . . 4600 1 342 . 1 1 44 44 ASN HD21 H 1 7.54 . . . . . . . . . . . 4600 1 343 . 1 1 44 44 ASN HD22 H 1 6.81 . . . . . . . . . . . 4600 1 344 . 1 1 44 44 ASN ND2 N 15 112.0 . . . . . . . . . . . 4600 1 345 . 1 1 45 45 GLU N N 15 117.7 . . . . . . . . . . . 4600 1 346 . 1 1 45 45 GLU H H 1 7.81 . . . . . . . . . . . 4600 1 347 . 1 1 45 45 GLU C C 13 175.1 . . . . . . . . . . . 4600 1 348 . 1 1 45 45 GLU CA C 13 55.0 . . . . . . . . . . . 4600 1 349 . 1 1 45 45 GLU HA H 1 4.43 . . . . . . . . . . . 4600 1 350 . 1 1 45 45 GLU HB2 H 1 2.32 . . . . . . . . . . . 4600 1 351 . 1 1 45 45 GLU HB3 H 1 2.12 . . . . . . . . . . . 4600 1 352 . 1 1 46 46 CYS N N 15 122.9 . . . . . . . . . . . 4600 1 353 . 1 1 46 46 CYS H H 1 7.36 . . . . . . . . . . . 4600 1 354 . 1 1 46 46 CYS C C 13 176.6 . . . . . . . . . . . 4600 1 355 . 1 1 46 46 CYS CA C 13 62.3 . . . . . . . . . . . 4600 1 356 . 1 1 46 46 CYS HA H 1 3.67 . . . . . . . . . . . 4600 1 357 . 1 1 46 46 CYS HB2 H 1 3.29 . . . . . . . . . . . 4600 1 358 . 1 1 46 46 CYS HB3 H 1 3.01 . . . . . . . . . . . 4600 1 359 . 1 1 47 47 LYS N N 15 128.1 . . . . . . . . . . . 4600 1 360 . 1 1 47 47 LYS H H 1 8.62 . . . . . . . . . . . 4600 1 361 . 1 1 47 47 LYS C C 13 176.9 . . . . . . . . . . . 4600 1 362 . 1 1 47 47 LYS CA C 13 55.0 . . . . . . . . . . . 4600 1 363 . 1 1 47 47 LYS HA H 1 4.51 . . . . . . . . . . . 4600 1 364 . 1 1 47 47 LYS HB2 H 1 2.99 . . . . . . . . . . . 4600 1 365 . 1 1 47 47 LYS HB3 H 1 1.56 . . . . . . . . . . . 4600 1 366 . 1 1 47 47 LYS HG2 H 1 1.32 . . . . . . . . . . . 4600 1 367 . 1 1 47 47 LYS HG3 H 1 1.32 . . . . . . . . . . . 4600 1 368 . 1 1 48 48 SER N N 15 119.1 . . . . . . . . . . . 4600 1 369 . 1 1 48 48 SER H H 1 8.46 . . . . . . . . . . . 4600 1 370 . 1 1 48 48 SER C C 13 174.5 . . . . . . . . . . . 4600 1 371 . 1 1 48 48 SER CA C 13 59.7 . . . . . . . . . . . 4600 1 372 . 1 1 48 48 SER HA H 1 4.28 . . . . . . . . . . . 4600 1 373 . 1 1 48 48 SER HB2 H 1 3.93 . . . . . . . . . . . 4600 1 374 . 1 1 48 48 SER HB3 H 1 3.79 . . . . . . . . . . . 4600 1 375 . 1 1 49 49 LYS C C 13 177.1 . . . . . . . . . . . 4600 1 376 . 1 1 49 49 LYS CA C 13 56.9 . . . . . . . . . . . 4600 1 377 . 1 1 49 49 LYS HA H 1 4.44 . . . . . . . . . . . 4600 1 378 . 1 1 49 49 LYS HB2 H 1 1.95 . . . . . . . . . . . 4600 1 379 . 1 1 49 49 LYS HB3 H 1 1.84 . . . . . . . . . . . 4600 1 380 . 1 1 50 50 THR N N 15 109.7 . . . . . . . . . . . 4600 1 381 . 1 1 50 50 THR H H 1 7.64 . . . . . . . . . . . 4600 1 382 . 1 1 50 50 THR C C 13 174.4 . . . . . . . . . . . 4600 1 383 . 1 1 50 50 THR CA C 13 59.4 . . . . . . . . . . . 4600 1 384 . 1 1 50 50 THR HA H 1 4.91 . . . . . . . . . . . 4600 1 385 . 1 1 50 50 THR HB H 1 3.85 . . . . . . . . . . . 4600 1 386 . 1 1 50 50 THR HG21 H 1 0.95 . . . . . . . . . . . 4600 1 387 . 1 1 50 50 THR HG22 H 1 0.95 . . . . . . . . . . . 4600 1 388 . 1 1 50 50 THR HG23 H 1 0.95 . . . . . . . . . . . 4600 1 389 . 1 1 51 51 ASP N N 15 120.4 . . . . . . . . . . . 4600 1 390 . 1 1 51 51 ASP H H 1 8.68 . . . . . . . . . . . 4600 1 391 . 1 1 51 51 ASP C C 13 177.3 . . . . . . . . . . . 4600 1 392 . 1 1 51 51 ASP CA C 13 52.6 . . . . . . . . . . . 4600 1 393 . 1 1 51 51 ASP HA H 1 4.91 . . . . . . . . . . . 4600 1 394 . 1 1 51 51 ASP HB2 H 1 3.10 . . . . . . . . . . . 4600 1 395 . 1 1 51 51 ASP HB3 H 1 2.64 . . . . . . . . . . . 4600 1 396 . 1 1 52 52 ASN N N 15 116.4 . . . . . . . . . . . 4600 1 397 . 1 1 52 52 ASN H H 1 8.23 . . . . . . . . . . . 4600 1 398 . 1 1 52 52 ASN C C 13 178.0 . . . . . . . . . . . 4600 1 399 . 1 1 52 52 ASN CA C 13 55.3 . . . . . . . . . . . 4600 1 400 . 1 1 52 52 ASN HA H 1 4.31 . . . . . . . . . . . 4600 1 401 . 1 1 52 52 ASN HB2 H 1 2.86 . . . . . . . . . . . 4600 1 402 . 1 1 52 52 ASN HB3 H 1 2.66 . . . . . . . . . . . 4600 1 403 . 1 1 52 52 ASN HD21 H 1 7.52 . . . . . . . . . . . 4600 1 404 . 1 1 52 52 ASN HD22 H 1 6.90 . . . . . . . . . . . 4600 1 405 . 1 1 52 52 ASN ND2 N 15 112.9 . . . . . . . . . . . 4600 1 406 . 1 1 53 53 GLN N N 15 118.5 . . . . . . . . . . . 4600 1 407 . 1 1 53 53 GLN H H 1 8.17 . . . . . . . . . . . 4600 1 408 . 1 1 53 53 GLN C C 13 175.8 . . . . . . . . . . . 4600 1 409 . 1 1 53 53 GLN CA C 13 55.3 . . . . . . . . . . . 4600 1 410 . 1 1 53 53 GLN HA H 1 4.40 . . . . . . . . . . . 4600 1 411 . 1 1 53 53 GLN HB2 H 1 2.24 . . . . . . . . . . . 4600 1 412 . 1 1 53 53 GLN HB3 H 1 1.94 . . . . . . . . . . . 4600 1 413 . 1 1 53 53 GLN HG2 H 1 2.23 . . . . . . . . . . . 4600 1 414 . 1 1 53 53 GLN HG3 H 1 1.88 . . . . . . . . . . . 4600 1 415 . 1 1 53 53 GLN HE21 H 1 7.87 . . . . . . . . . . . 4600 1 416 . 1 1 53 53 GLN HE22 H 1 7.07 . . . . . . . . . . . 4600 1 417 . 1 1 53 53 GLN NE2 N 15 112.3 . . . . . . . . . . . 4600 1 418 . 1 1 54 54 GLY N N 15 107.4 . . . . . . . . . . . 4600 1 419 . 1 1 54 54 GLY H H 1 8.13 . . . . . . . . . . . 4600 1 420 . 1 1 54 54 GLY C C 13 174.0 . . . . . . . . . . . 4600 1 421 . 1 1 54 54 GLY CA C 13 44.9 . . . . . . . . . . . 4600 1 422 . 1 1 54 54 GLY HA2 H 1 4.14 . . . . . . . . . . . 4600 1 423 . 1 1 54 54 GLY HA3 H 1 3.60 . . . . . . . . . . . 4600 1 424 . 1 1 55 55 ASN N N 15 120.1 . . . . . . . . . . . 4600 1 425 . 1 1 55 55 ASN H H 1 8.44 . . . . . . . . . . . 4600 1 426 . 1 1 55 55 ASN C C 13 173.0 . . . . . . . . . . . 4600 1 427 . 1 1 55 55 ASN CA C 13 51.7 . . . . . . . . . . . 4600 1 428 . 1 1 55 55 ASN HA H 1 4.97 . . . . . . . . . . . 4600 1 429 . 1 1 55 55 ASN HB2 H 1 2.84 . . . . . . . . . . . 4600 1 430 . 1 1 55 55 ASN HB3 H 1 2.62 . . . . . . . . . . . 4600 1 431 . 1 1 55 55 ASN HD21 H 1 8.24 . . . . . . . . . . . 4600 1 432 . 1 1 55 55 ASN HD22 H 1 7.01 . . . . . . . . . . . 4600 1 433 . 1 1 55 55 ASN ND2 N 15 116.4 . . . . . . . . . . . 4600 1 434 . 1 1 56 56 PRO C C 13 176.5 . . . . . . . . . . . 4600 1 435 . 1 1 56 56 PRO CA C 13 63.0 . . . . . . . . . . . 4600 1 436 . 1 1 56 56 PRO HA H 1 4.52 . . . . . . . . . . . 4600 1 437 . 1 1 56 56 PRO HB2 H 1 2.27 . . . . . . . . . . . 4600 1 438 . 1 1 56 56 PRO HB3 H 1 1.79 . . . . . . . . . . . 4600 1 439 . 1 1 56 56 PRO HD2 H 1 3.64 . . . . . . . . . . . 4600 1 440 . 1 1 56 56 PRO HD3 H 1 3.64 . . . . . . . . . . . 4600 1 441 . 1 1 57 57 ILE N N 15 123.6 . . . . . . . . . . . 4600 1 442 . 1 1 57 57 ILE H H 1 7.82 . . . . . . . . . . . 4600 1 443 . 1 1 57 57 ILE C C 13 174.2 . . . . . . . . . . . 4600 1 444 . 1 1 57 57 ILE CA C 13 58.4 . . . . . . . . . . . 4600 1 445 . 1 1 57 57 ILE HA H 1 4.41 . . . . . . . . . . . 4600 1 446 . 1 1 57 57 ILE HB H 1 1.52 . . . . . . . . . . . 4600 1 447 . 1 1 57 57 ILE HG12 H 1 1.36 . . . . . . . . . . . 4600 1 448 . 1 1 57 57 ILE HG13 H 1 1.36 . . . . . . . . . . . 4600 1 449 . 1 1 57 57 ILE HG21 H 1 0.88 . . . . . . . . . . . 4600 1 450 . 1 1 57 57 ILE HG22 H 1 0.88 . . . . . . . . . . . 4600 1 451 . 1 1 57 57 ILE HG23 H 1 0.88 . . . . . . . . . . . 4600 1 452 . 1 1 57 57 ILE HD11 H 1 0.51 . . . . . . . . . . . 4600 1 453 . 1 1 57 57 ILE HD12 H 1 0.51 . . . . . . . . . . . 4600 1 454 . 1 1 57 57 ILE HD13 H 1 0.51 . . . . . . . . . . . 4600 1 455 . 1 1 58 58 PRO C C 13 176.7 . . . . . . . . . . . 4600 1 456 . 1 1 58 58 PRO CA C 13 63.0 . . . . . . . . . . . 4600 1 457 . 1 1 58 58 PRO HA H 1 4.64 . . . . . . . . . . . 4600 1 458 . 1 1 58 58 PRO HB2 H 1 2.30 . . . . . . . . . . . 4600 1 459 . 1 1 58 58 PRO HB3 H 1 1.88 . . . . . . . . . . . 4600 1 460 . 1 1 59 59 PRO C C 13 176.2 . . . . . . . . . . . 4600 1 461 . 1 1 59 59 PRO CA C 13 63.7 . . . . . . . . . . . 4600 1 462 . 1 1 59 59 PRO HA H 1 4.36 . . . . . . . . . . . 4600 1 463 . 1 1 59 59 PRO HB2 H 1 2.23 . . . . . . . . . . . 4600 1 464 . 1 1 59 59 PRO HB3 H 1 1.88 . . . . . . . . . . . 4600 1 465 . 1 1 60 60 HIS N N 15 122.1 . . . . . . . . . . . 4600 1 466 . 1 1 60 60 HIS H H 1 7.85 . . . . . . . . . . . 4600 1 467 . 1 1 60 60 HIS C C 13 176.3 . . . . . . . . . . . 4600 1 468 . 1 1 60 60 HIS CA C 13 56.6 . . . . . . . . . . . 4600 1 469 . 1 1 60 60 HIS HA H 1 4.36 . . . . . . . . . . . 4600 1 470 . 1 1 60 60 HIS HB2 H 1 3.13 . . . . . . . . . . . 4600 1 471 . 1 1 60 60 HIS HB3 H 1 3.08 . . . . . . . . . . . 4600 1 472 . 1 1 60 60 HIS HD2 H 1 7.18 . . . . . . . . . . . 4600 1 473 . 1 1 60 60 HIS HE1 H 1 8.42 . . . . . . . . . . . 4600 1 stop_ save_