data_4884 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4884 _Entry.Title ; 1st LIM domain of PINCH protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-10-25 _Entry.Accession_date 2000-10-25 _Entry.Last_release_date 2001-03-12 _Entry.Original_release_date 2001-03-12 _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 Algirdas Velyvis . . . 4884 2 Yanwu Yang . . . 4884 3 Chuanyue Wu . . . 4884 4 Jun Qin . . . 4884 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4884 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 67 4884 '1H chemical shifts' 410 4884 '13C chemical shifts' 202 4884 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 . . 2001-03-12 2000-10-25 original author . 4884 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4884 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11078733 _Citation.Full_citation . _Citation.Title ; Solution Structure of Focal Adhesion Adaptor PINCH LIM1 Domain and Characterization of Its Interaction with Integrin Linked Kinase Ankyrin Repeat Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue 7 _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 4932 _Citation.Page_last 4939 _Citation.Year 2001 _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 Algirdas Velyvis . . . 4884 1 2 Yanwu Yang . . . 4884 1 3 Chuanyue Wu . . . 4884 1 4 Jun Qin . . . 4884 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_LIM1_LIM-1_PINCH(LIM1) _Assembly.Sf_category assembly _Assembly.Sf_framecode LIM1_LIM-1_PINCH(LIM1) _Assembly.Entry_ID 4884 _Assembly.ID 1 _Assembly.Name '1st LIM domain of PINCH protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state '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 4884 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 'LIM1 domain' 1 $LIM1 . . . native . . . . . 4884 1 2 Zn-1 2 $ZN . . . native . . . . . 4884 1 3 Zn-2 2 $ZN . . . native . . . . . 4884 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinative single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 14 14 SG . . . . . . . . . . 4884 1 2 coordinative single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 17 17 SG . . . . . . . . . . 4884 1 3 coordinative single . 2 . 2 ZN 1 1 ZN . 1 . 1 HIS 36 36 ND1 . . . . . . . . . . 4884 1 4 coordinative single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 39 39 SG . . . . . . . . . . 4884 1 5 coordinative single . 3 . 2 ZN 1 1 ZN . 1 . 1 CYS 42 42 SG . . . . . . . . . . 4884 1 6 coordinative single . 3 . 2 ZN 1 1 ZN . 1 . 1 CYS 45 45 SG . . . . . . . . . . 4884 1 7 coordinative single . 3 . 2 ZN 1 1 ZN . 1 . 1 CYS 63 63 SG . . . . . . . . . . 4884 1 8 coordinative single . 3 . 2 ZN 1 1 ZN . 1 . 1 HIS 65 65 ND1 . . . . . . . . . . 4884 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '1st LIM domain of PINCH protein' system 4884 1 'LIM1, LIM-1, PINCH(LIM1)' abbreviation 4884 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'adaptor protein' 4884 1 'binds to ILK and Nck-2 (biological data)' 4884 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LIM1 _Entity.Sf_category entity _Entity.Sf_framecode LIM1 _Entity.Entry_ID 4884 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '1st LIM domain of PINCH protein' _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 ; ISEFMANALASATCERCKGG FAPAEKIVNSNGELYHEQCF VCAQCFQQFPEGLFYEFEGR KYCEHDFQMLFAPCWIL ; _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 77 _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 'N-terminal peptide ISEF and C-terminal WIL are cloning artifacts' _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT Q9HB10 . 'LIM and senescent cell antigen-like-containing domain protein 3 (Particularly interesting new Cys-His protein 3) (PINCH-3)' . . . . . 67.53 117 98.08 98.08 3.02e-22 . . . . 4884 1 . . REF XP_862963 . 'PREDICTED: similar to LIM and senescent cell antigen-like domains 1 isoform 3 [Canis familiaris]' . . . . . 90.91 256 98.57 100.00 1.16e-33 . . . . 4884 1 . . REF NP_277049 . 'LIM and senescent cell antigen-like domains 3 [Homo sapiens]' . . . . . 67.53 117 98.08 98.08 3.02e-22 . . . . 4884 1 . . GenBank AAY24131 . 'unknown [Homo sapiens]' . . . . . 67.53 117 98.08 98.08 3.02e-22 . . . . 4884 1 . . GenBank AAY14903 . 'unknown [Homo sapiens]' . . . . . 67.53 117 98.08 98.08 3.02e-22 . . . . 4884 1 . . GenBank AAI12234 . 'LIM and senescent cell antigen-like domains 3 [Homo sapiens]' . . . . . 67.53 117 98.08 98.08 3.02e-22 . . . . 4884 1 . . GenBank AAH93812 . 'LIM and senescent cell antigen-like domains 3 [Homo sapiens]' . . . . . 67.53 117 98.08 98.08 3.02e-22 . . . . 4884 1 . . GenBank AAF99328 . 'pinch-2 protein [Homo sapiens]' . . . . . 67.53 117 98.08 98.08 3.02e-22 . . . . 4884 1 . . DBJ BAG60588 . 'unnamed protein product [Homo sapiens]' . . . . . 90.91 248 98.57 98.57 3.19e-33 . . . . 4884 1 . . DBJ BAG35111 . 'unnamed protein product [Homo sapiens]' . . . . . 67.53 117 98.08 98.08 4.28e-22 . . . . 4884 1 . . PDB 1G47 . '1st Lim Domain Of Pinch Protein' . . . . . 100.00 77 100.00 100.00 5.81e-38 . . . . 4884 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '1st LIM domain of PINCH protein' common 4884 1 LIM1 abbreviation 4884 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 -4 ILE . 4884 1 2 -3 SER . 4884 1 3 -2 GLU . 4884 1 4 -1 PHE . 4884 1 5 1 MET . 4884 1 6 2 ALA . 4884 1 7 3 ASN . 4884 1 8 4 ALA . 4884 1 9 5 LEU . 4884 1 10 6 ALA . 4884 1 11 7 SER . 4884 1 12 8 ALA . 4884 1 13 9 THR . 4884 1 14 10 CYS . 4884 1 15 11 GLU . 4884 1 16 12 ARG . 4884 1 17 13 CYS . 4884 1 18 14 LYS . 4884 1 19 15 GLY . 4884 1 20 16 GLY . 4884 1 21 17 PHE . 4884 1 22 18 ALA . 4884 1 23 19 PRO . 4884 1 24 20 ALA . 4884 1 25 21 GLU . 4884 1 26 22 LYS . 4884 1 27 23 ILE . 4884 1 28 24 VAL . 4884 1 29 25 ASN . 4884 1 30 26 SER . 4884 1 31 27 ASN . 4884 1 32 28 GLY . 4884 1 33 29 GLU . 4884 1 34 30 LEU . 4884 1 35 31 TYR . 4884 1 36 32 HIS . 4884 1 37 33 GLU . 4884 1 38 34 GLN . 4884 1 39 35 CYS . 4884 1 40 36 PHE . 4884 1 41 37 VAL . 4884 1 42 38 CYS . 4884 1 43 39 ALA . 4884 1 44 40 GLN . 4884 1 45 41 CYS . 4884 1 46 42 PHE . 4884 1 47 43 GLN . 4884 1 48 44 GLN . 4884 1 49 45 PHE . 4884 1 50 46 PRO . 4884 1 51 47 GLU . 4884 1 52 48 GLY . 4884 1 53 49 LEU . 4884 1 54 50 PHE . 4884 1 55 51 TYR . 4884 1 56 52 GLU . 4884 1 57 53 PHE . 4884 1 58 54 GLU . 4884 1 59 55 GLY . 4884 1 60 56 ARG . 4884 1 61 57 LYS . 4884 1 62 58 TYR . 4884 1 63 59 CYS . 4884 1 64 60 GLU . 4884 1 65 61 HIS . 4884 1 66 62 ASP . 4884 1 67 63 PHE . 4884 1 68 64 GLN . 4884 1 69 65 MET . 4884 1 70 66 LEU . 4884 1 71 67 PHE . 4884 1 72 68 ALA . 4884 1 73 69 PRO . 4884 1 74 70 CYS . 4884 1 75 71 TRP . 4884 1 76 72 ILE . 4884 1 77 73 LEU . 4884 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 . ILE 1 1 4884 1 . SER 2 2 4884 1 . GLU 3 3 4884 1 . PHE 4 4 4884 1 . MET 5 5 4884 1 . ALA 6 6 4884 1 . ASN 7 7 4884 1 . ALA 8 8 4884 1 . LEU 9 9 4884 1 . ALA 10 10 4884 1 . SER 11 11 4884 1 . ALA 12 12 4884 1 . THR 13 13 4884 1 . CYS 14 14 4884 1 . GLU 15 15 4884 1 . ARG 16 16 4884 1 . CYS 17 17 4884 1 . LYS 18 18 4884 1 . GLY 19 19 4884 1 . GLY 20 20 4884 1 . PHE 21 21 4884 1 . ALA 22 22 4884 1 . PRO 23 23 4884 1 . ALA 24 24 4884 1 . GLU 25 25 4884 1 . LYS 26 26 4884 1 . ILE 27 27 4884 1 . VAL 28 28 4884 1 . ASN 29 29 4884 1 . SER 30 30 4884 1 . ASN 31 31 4884 1 . GLY 32 32 4884 1 . GLU 33 33 4884 1 . LEU 34 34 4884 1 . TYR 35 35 4884 1 . HIS 36 36 4884 1 . GLU 37 37 4884 1 . GLN 38 38 4884 1 . CYS 39 39 4884 1 . PHE 40 40 4884 1 . VAL 41 41 4884 1 . CYS 42 42 4884 1 . ALA 43 43 4884 1 . GLN 44 44 4884 1 . CYS 45 45 4884 1 . PHE 46 46 4884 1 . GLN 47 47 4884 1 . GLN 48 48 4884 1 . PHE 49 49 4884 1 . PRO 50 50 4884 1 . GLU 51 51 4884 1 . GLY 52 52 4884 1 . LEU 53 53 4884 1 . PHE 54 54 4884 1 . TYR 55 55 4884 1 . GLU 56 56 4884 1 . PHE 57 57 4884 1 . GLU 58 58 4884 1 . GLY 59 59 4884 1 . ARG 60 60 4884 1 . LYS 61 61 4884 1 . TYR 62 62 4884 1 . CYS 63 63 4884 1 . GLU 64 64 4884 1 . HIS 65 65 4884 1 . ASP 66 66 4884 1 . PHE 67 67 4884 1 . GLN 68 68 4884 1 . MET 69 69 4884 1 . LEU 70 70 4884 1 . PHE 71 71 4884 1 . ALA 72 72 4884 1 . PRO 73 73 4884 1 . CYS 74 74 4884 1 . TRP 75 75 4884 1 . ILE 76 76 4884 1 . LEU 77 77 4884 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4884 _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 . 4884 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 4884 _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 $LIM1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4884 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 4884 _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 $LIM1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pMAL-C2x . . . . . . 4884 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 4884 _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 Wed Jun 15 12:20:01 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 4884 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4884 ZN [Zn++] SMILES CACTVS 3.341 4884 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4884 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4884 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 4884 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4884 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 4884 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4884 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 . 4884 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4884 _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 '1st LIM domain of PINCH protein' . . . 1 $LIM1 . . 0.5 . . mM . . . . 4884 1 2 'Na phosphate' . . . . . . . 50 . . mM . . . . 4884 1 3 NaCl . . . . . . . 100 . . mM . . . . 4884 1 4 beta-mercaptoethanol . . . . . . . 0.5 . . mM . . . . 4884 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4884 _Sample.ID 2 _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 '1st LIM domain of PINCH protein' [U-15N] . . 1 $LIM1 . . 0.5 . . mM . . . . 4884 2 2 'Na phosphate' . . . . . . . 50 . . mM . . . . 4884 2 3 NaCl . . . . . . . 100 . . mM . . . . 4884 2 4 beta-mercaptoethanol . . . . . . . 0.5 . . mM . . . . 4884 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4884 _Sample.ID 3 _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 '1st LIM domain of PINCH protein' '[U-15N; U-13C]' . . 1 $LIM1 . . 0.5 . . mM . . . . 4884 3 2 'Na phosphate' . . . . . . . 50 . . mM . . . . 4884 3 3 NaCl . . . . . . . 100 . . mM . . . . 4884 3 4 beta-mercaptoethanol . . . . . . . 0.5 . . mM . . . . 4884 3 stop_ save_ ####################### # Sample conditions # ####################### save_representative_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode representative_conditions _Sample_condition_list.Entry_ID 4884 _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 7.5 0.2 n/a 4884 1 temperature 298 1 K 4884 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 4884 _Software.ID 1 _Software.Name nmrPipe _Software.Version . _Software.Details . save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 4884 _Software.ID 2 _Software.Name PIPP _Software.Version . _Software.Details . 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 4884 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _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 4884 _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 Plus' . 500 . . . 4884 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 4884 _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 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 2 '3D CBCANH' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 3 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 4 '3D 1H-1H-13C/15N NOESY' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 5 '3D 1H-13C-1H HCCH-TOCSY' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 6 '3D C(CO)NH' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 7 '3D H(CCO)NH' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 8 '3D HNHA' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 9 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 10 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $representative_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4884 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D CBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 1H-1H-13C/15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D C(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D H(CCO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '2D 1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4884 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4884 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4884 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4884 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4884 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_set1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode set1 _Assigned_chem_shift_list.Entry_ID 4884 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $representative_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 4884 1 . . 2 $sample_2 . 4884 1 . . 3 $sample_3 . 4884 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 10 10 ALA N N 15 126.40 0.20 . 1 . . . . . . . . 4884 1 2 . 1 1 10 10 ALA H H 1 8.14 0.03 . 1 . . . . . . . . 4884 1 3 . 1 1 10 10 ALA CA C 13 52.98 0.20 . 1 . . . . . . . . 4884 1 4 . 1 1 10 10 ALA HA H 1 4.27 0.03 . 1 . . . . . . . . 4884 1 5 . 1 1 10 10 ALA CB C 13 19.10 0.20 . 1 . . . . . . . . 4884 1 6 . 1 1 10 10 ALA HB1 H 1 1.38 0.03 . 1 . . . . . . . . 4884 1 7 . 1 1 10 10 ALA HB2 H 1 1.38 0.03 . 1 . . . . . . . . 4884 1 8 . 1 1 10 10 ALA HB3 H 1 1.38 0.03 . 1 . . . . . . . . 4884 1 9 . 1 1 11 11 SER N N 15 115.84 0.20 . 1 . . . . . . . . 4884 1 10 . 1 1 11 11 SER H H 1 8.05 0.03 . 1 . . . . . . . . 4884 1 11 . 1 1 11 11 SER CA C 13 57.65 0.20 . 1 . . . . . . . . 4884 1 12 . 1 1 11 11 SER HA H 1 4.47 0.03 . 1 . . . . . . . . 4884 1 13 . 1 1 11 11 SER CB C 13 63.67 0.20 . 1 . . . . . . . . 4884 1 14 . 1 1 11 11 SER HB3 H 1 3.87 0.03 . 2 . . . . . . . . 4884 1 15 . 1 1 11 11 SER HB2 H 1 3.92 0.03 . 2 . . . . . . . . 4884 1 16 . 1 1 12 12 ALA N N 15 128.56 0.20 . 1 . . . . . . . . 4884 1 17 . 1 1 12 12 ALA H H 1 8.17 0.03 . 1 . . . . . . . . 4884 1 18 . 1 1 12 12 ALA CA C 13 52.42 0.20 . 1 . . . . . . . . 4884 1 19 . 1 1 12 12 ALA HA H 1 4.42 0.03 . 1 . . . . . . . . 4884 1 20 . 1 1 12 12 ALA CB C 13 19.68 0.20 . 1 . . . . . . . . 4884 1 21 . 1 1 12 12 ALA HB1 H 1 1.41 0.03 . 1 . . . . . . . . 4884 1 22 . 1 1 12 12 ALA HB2 H 1 1.41 0.03 . 1 . . . . . . . . 4884 1 23 . 1 1 12 12 ALA HB3 H 1 1.41 0.03 . 1 . . . . . . . . 4884 1 24 . 1 1 13 13 THR N N 15 113.61 0.20 . 1 . . . . . . . . 4884 1 25 . 1 1 13 13 THR H H 1 7.95 0.03 . 1 . . . . . . . . 4884 1 26 . 1 1 13 13 THR CA C 13 59.33 0.20 . 1 . . . . . . . . 4884 1 27 . 1 1 13 13 THR HA H 1 4.30 0.03 . 1 . . . . . . . . 4884 1 28 . 1 1 13 13 THR CB C 13 72.80 0.20 . 1 . . . . . . . . 4884 1 29 . 1 1 13 13 THR HB H 1 3.52 0.03 . 1 . . . . . . . . 4884 1 30 . 1 1 13 13 THR CG2 C 13 21.64 0.20 . 1 . . . . . . . . 4884 1 31 . 1 1 13 13 THR HG21 H 1 0.85 0.03 . 1 . . . . . . . . 4884 1 32 . 1 1 13 13 THR HG22 H 1 0.85 0.03 . 1 . . . . . . . . 4884 1 33 . 1 1 13 13 THR HG23 H 1 0.85 0.03 . 1 . . . . . . . . 4884 1 34 . 1 1 14 14 CYS N N 15 125.52 0.20 . 1 . . . . . . . . 4884 1 35 . 1 1 14 14 CYS H H 1 8.03 0.03 . 1 . . . . . . . . 4884 1 36 . 1 1 14 14 CYS CA C 13 57.10 0.20 . 1 . . . . . . . . 4884 1 37 . 1 1 14 14 CYS HA H 1 4.32 0.03 . 1 . . . . . . . . 4884 1 38 . 1 1 14 14 CYS CB C 13 31.40 0.20 . 1 . . . . . . . . 4884 1 39 . 1 1 14 14 CYS HB3 H 1 1.93 0.03 . 1 . . . . . . . . 4884 1 40 . 1 1 14 14 CYS HB2 H 1 3.09 0.03 . 1 . . . . . . . . 4884 1 41 . 1 1 15 15 GLU N N 15 133.32 0.20 . 1 . . . . . . . . 4884 1 42 . 1 1 15 15 GLU H H 1 9.18 0.03 . 1 . . . . . . . . 4884 1 43 . 1 1 15 15 GLU CA C 13 57.96 0.20 . 1 . . . . . . . . 4884 1 44 . 1 1 15 15 GLU HA H 1 3.88 0.03 . 1 . . . . . . . . 4884 1 45 . 1 1 15 15 GLU CB C 13 29.26 0.20 . 1 . . . . . . . . 4884 1 46 . 1 1 15 15 GLU HB3 H 1 1.45 0.03 . 2 . . . . . . . . 4884 1 47 . 1 1 15 15 GLU HB2 H 1 1.71 0.03 . 2 . . . . . . . . 4884 1 48 . 1 1 15 15 GLU CG C 13 35.23 0.20 . 1 . . . . . . . . 4884 1 49 . 1 1 15 15 GLU HG3 H 1 2.20 0.03 . 2 . . . . . . . . 4884 1 50 . 1 1 15 15 GLU HG2 H 1 2.30 0.03 . 2 . . . . . . . . 4884 1 51 . 1 1 16 16 ARG N N 15 121.10 0.20 . 1 . . . . . . . . 4884 1 52 . 1 1 16 16 ARG H H 1 8.57 0.03 . 1 . . . . . . . . 4884 1 53 . 1 1 16 16 ARG CA C 13 58.01 0.20 . 1 . . . . . . . . 4884 1 54 . 1 1 16 16 ARG HA H 1 4.59 0.03 . 1 . . . . . . . . 4884 1 55 . 1 1 16 16 ARG CB C 13 31.65 0.20 . 1 . . . . . . . . 4884 1 56 . 1 1 16 16 ARG HB3 H 1 2.22 0.03 . 2 . . . . . . . . 4884 1 57 . 1 1 16 16 ARG HB2 H 1 2.26 0.03 . 2 . . . . . . . . 4884 1 58 . 1 1 16 16 ARG CG C 13 27.22 0.20 . 1 . . . . . . . . 4884 1 59 . 1 1 16 16 ARG HG2 H 1 1.85 0.03 . 1 . . . . . . . . 4884 1 60 . 1 1 16 16 ARG HG3 H 1 1.85 0.03 . 1 . . . . . . . . 4884 1 61 . 1 1 16 16 ARG CD C 13 43.17 0.20 . 1 . . . . . . . . 4884 1 62 . 1 1 16 16 ARG HD2 H 1 3.52 0.03 . 1 . . . . . . . . 4884 1 63 . 1 1 16 16 ARG HD3 H 1 3.52 0.03 . 1 . . . . . . . . 4884 1 64 . 1 1 17 17 CYS N N 15 119.27 0.20 . 1 . . . . . . . . 4884 1 65 . 1 1 17 17 CYS H H 1 8.25 0.03 . 1 . . . . . . . . 4884 1 66 . 1 1 17 17 CYS CA C 13 58.94 0.20 . 1 . . . . . . . . 4884 1 67 . 1 1 17 17 CYS HA H 1 4.89 0.03 . 1 . . . . . . . . 4884 1 68 . 1 1 17 17 CYS CB C 13 31.41 0.20 . 1 . . . . . . . . 4884 1 69 . 1 1 17 17 CYS HB3 H 1 2.95 0.03 . 1 . . . . . . . . 4884 1 70 . 1 1 17 17 CYS HB2 H 1 3.32 0.03 . 1 . . . . . . . . 4884 1 71 . 1 1 18 18 LYS N N 15 119.90 0.20 . 1 . . . . . . . . 4884 1 72 . 1 1 18 18 LYS H H 1 8.00 0.03 . 1 . . . . . . . . 4884 1 73 . 1 1 18 18 LYS CA C 13 56.93 0.20 . 1 . . . . . . . . 4884 1 74 . 1 1 18 18 LYS HA H 1 4.14 0.03 . 1 . . . . . . . . 4884 1 75 . 1 1 18 18 LYS CB C 13 28.55 0.20 . 1 . . . . . . . . 4884 1 76 . 1 1 18 18 LYS HB3 H 1 2.02 0.03 . 1 . . . . . . . . 4884 1 77 . 1 1 18 18 LYS HB2 H 1 2.23 0.03 . 1 . . . . . . . . 4884 1 78 . 1 1 18 18 LYS CG C 13 24.61 0.20 . 1 . . . . . . . . 4884 1 79 . 1 1 18 18 LYS HG3 H 1 1.16 0.03 . 2 . . . . . . . . 4884 1 80 . 1 1 18 18 LYS HG2 H 1 1.40 0.03 . 2 . . . . . . . . 4884 1 81 . 1 1 18 18 LYS CD C 13 28.44 0.20 . 1 . . . . . . . . 4884 1 82 . 1 1 18 18 LYS HD3 H 1 1.53 0.03 . 2 . . . . . . . . 4884 1 83 . 1 1 18 18 LYS HD2 H 1 1.59 0.03 . 2 . . . . . . . . 4884 1 84 . 1 1 18 18 LYS CE C 13 42.59 0.20 . 1 . . . . . . . . 4884 1 85 . 1 1 18 18 LYS HE3 H 1 2.90 0.03 . 2 . . . . . . . . 4884 1 86 . 1 1 18 18 LYS HE2 H 1 2.98 0.03 . 2 . . . . . . . . 4884 1 87 . 1 1 19 19 GLY N N 15 112.93 0.20 . 1 . . . . . . . . 4884 1 88 . 1 1 19 19 GLY H H 1 8.87 0.03 . 1 . . . . . . . . 4884 1 89 . 1 1 19 19 GLY CA C 13 43.34 0.20 . 1 . . . . . . . . 4884 1 90 . 1 1 19 19 GLY HA3 H 1 3.79 0.03 . 2 . . . . . . . . 4884 1 91 . 1 1 19 19 GLY HA2 H 1 4.30 0.03 . 2 . . . . . . . . 4884 1 92 . 1 1 20 20 GLY N N 15 107.72 0.20 . 1 . . . . . . . . 4884 1 93 . 1 1 20 20 GLY H H 1 8.14 0.03 . 1 . . . . . . . . 4884 1 94 . 1 1 20 20 GLY CA C 13 43.39 0.20 . 1 . . . . . . . . 4884 1 95 . 1 1 20 20 GLY HA3 H 1 3.67 0.03 . 2 . . . . . . . . 4884 1 96 . 1 1 20 20 GLY HA2 H 1 4.19 0.03 . 2 . . . . . . . . 4884 1 97 . 1 1 21 21 PHE N N 15 120.90 0.20 . 1 . . . . . . . . 4884 1 98 . 1 1 21 21 PHE H H 1 8.58 0.03 . 1 . . . . . . . . 4884 1 99 . 1 1 21 21 PHE CA C 13 56.64 0.20 . 1 . . . . . . . . 4884 1 100 . 1 1 21 21 PHE HA H 1 5.05 0.03 . 1 . . . . . . . . 4884 1 101 . 1 1 21 21 PHE CB C 13 41.25 0.20 . 1 . . . . . . . . 4884 1 102 . 1 1 21 21 PHE HB3 H 1 3.01 0.03 . 1 . . . . . . . . 4884 1 103 . 1 1 21 21 PHE HB2 H 1 2.66 0.03 . 1 . . . . . . . . 4884 1 104 . 1 1 21 21 PHE CD1 C 13 131.65 0.20 . 1 . . . . . . . . 4884 1 105 . 1 1 21 21 PHE HD1 H 1 6.89 0.03 . 1 . . . . . . . . 4884 1 106 . 1 1 21 21 PHE CD2 C 13 131.65 0.20 . 1 . . . . . . . . 4884 1 107 . 1 1 21 21 PHE HD2 H 1 6.89 0.03 . 1 . . . . . . . . 4884 1 108 . 1 1 21 21 PHE CE1 C 13 129.48 0.20 . 1 . . . . . . . . 4884 1 109 . 1 1 21 21 PHE HE1 H 1 6.43 0.03 . 1 . . . . . . . . 4884 1 110 . 1 1 21 21 PHE CE2 C 13 129.48 0.20 . 1 . . . . . . . . 4884 1 111 . 1 1 21 21 PHE HE2 H 1 6.43 0.03 . 1 . . . . . . . . 4884 1 112 . 1 1 21 21 PHE CZ C 13 127.30 0.20 . 1 . . . . . . . . 4884 1 113 . 1 1 21 21 PHE HZ H 1 6.23 0.03 . 1 . . . . . . . . 4884 1 114 . 1 1 22 22 ALA N N 15 131.93 0.20 . 1 . . . . . . . . 4884 1 115 . 1 1 22 22 ALA H H 1 9.85 0.03 . 1 . . . . . . . . 4884 1 116 . 1 1 22 22 ALA CA C 13 50.04 0.20 . 1 . . . . . . . . 4884 1 117 . 1 1 22 22 ALA HA H 1 4.72 0.03 . 1 . . . . . . . . 4884 1 118 . 1 1 22 22 ALA CB C 13 17.70 0.20 . 1 . . . . . . . . 4884 1 119 . 1 1 22 22 ALA HB1 H 1 1.48 0.03 . 1 . . . . . . . . 4884 1 120 . 1 1 22 22 ALA HB2 H 1 1.48 0.03 . 1 . . . . . . . . 4884 1 121 . 1 1 22 22 ALA HB3 H 1 1.48 0.03 . 1 . . . . . . . . 4884 1 122 . 1 1 23 23 PRO CA C 13 64.99 0.20 . 1 . . . . . . . . 4884 1 123 . 1 1 23 23 PRO HA H 1 4.31 0.03 . 1 . . . . . . . . 4884 1 124 . 1 1 23 23 PRO CB C 13 31.62 0.20 . 1 . . . . . . . . 4884 1 125 . 1 1 23 23 PRO HB3 H 1 2.37 0.03 . 2 . . . . . . . . 4884 1 126 . 1 1 23 23 PRO HB2 H 1 1.91 0.03 . 2 . . . . . . . . 4884 1 127 . 1 1 23 23 PRO CG C 13 27.80 0.20 . 1 . . . . . . . . 4884 1 128 . 1 1 23 23 PRO HG3 H 1 2.06 0.03 . 2 . . . . . . . . 4884 1 129 . 1 1 23 23 PRO HG2 H 1 2.17 0.03 . 2 . . . . . . . . 4884 1 130 . 1 1 23 23 PRO CD C 13 50.10 0.20 . 1 . . . . . . . . 4884 1 131 . 1 1 23 23 PRO HD3 H 1 3.73 0.03 . 2 . . . . . . . . 4884 1 132 . 1 1 23 23 PRO HD2 H 1 3.90 0.03 . 2 . . . . . . . . 4884 1 133 . 1 1 24 24 ALA N N 15 121.73 0.20 . 1 . . . . . . . . 4884 1 134 . 1 1 24 24 ALA H H 1 8.42 0.03 . 1 . . . . . . . . 4884 1 135 . 1 1 24 24 ALA CA C 13 52.44 0.20 . 1 . . . . . . . . 4884 1 136 . 1 1 24 24 ALA HA H 1 4.25 0.03 . 1 . . . . . . . . 4884 1 137 . 1 1 24 24 ALA CB C 13 18.34 0.20 . 1 . . . . . . . . 4884 1 138 . 1 1 24 24 ALA HB1 H 1 1.43 0.03 . 1 . . . . . . . . 4884 1 139 . 1 1 24 24 ALA HB2 H 1 1.43 0.03 . 1 . . . . . . . . 4884 1 140 . 1 1 24 24 ALA HB3 H 1 1.43 0.03 . 1 . . . . . . . . 4884 1 141 . 1 1 25 25 GLU N N 15 123.35 0.20 . 1 . . . . . . . . 4884 1 142 . 1 1 25 25 GLU H H 1 7.67 0.03 . 1 . . . . . . . . 4884 1 143 . 1 1 25 25 GLU CA C 13 56.53 0.20 . 1 . . . . . . . . 4884 1 144 . 1 1 25 25 GLU HA H 1 4.27 0.03 . 1 . . . . . . . . 4884 1 145 . 1 1 25 25 GLU CB C 13 31.44 0.20 . 1 . . . . . . . . 4884 1 146 . 1 1 25 25 GLU HB3 H 1 2.12 0.03 . 2 . . . . . . . . 4884 1 147 . 1 1 25 25 GLU HB2 H 1 2.36 0.03 . 2 . . . . . . . . 4884 1 148 . 1 1 25 25 GLU CG C 13 36.50 0.20 . 1 . . . . . . . . 4884 1 149 . 1 1 25 25 GLU HG3 H 1 2.41 0.03 . 2 . . . . . . . . 4884 1 150 . 1 1 25 25 GLU HG2 H 1 2.57 0.03 . 2 . . . . . . . . 4884 1 151 . 1 1 26 26 LYS N N 15 128.19 0.20 . 1 . . . . . . . . 4884 1 152 . 1 1 26 26 LYS H H 1 8.67 0.03 . 1 . . . . . . . . 4884 1 153 . 1 1 26 26 LYS CA C 13 56.51 0.20 . 1 . . . . . . . . 4884 1 154 . 1 1 26 26 LYS HA H 1 4.20 0.03 . 1 . . . . . . . . 4884 1 155 . 1 1 26 26 LYS CB C 13 32.40 0.20 . 1 . . . . . . . . 4884 1 156 . 1 1 26 26 LYS HB2 H 1 1.77 0.03 . 1 . . . . . . . . 4884 1 157 . 1 1 26 26 LYS HB3 H 1 1.77 0.03 . 1 . . . . . . . . 4884 1 158 . 1 1 26 26 LYS CG C 13 24.90 0.20 . 1 . . . . . . . . 4884 1 159 . 1 1 26 26 LYS HG3 H 1 1.30 0.03 . 2 . . . . . . . . 4884 1 160 . 1 1 26 26 LYS HG2 H 1 1.45 0.03 . 2 . . . . . . . . 4884 1 161 . 1 1 26 26 LYS CD C 13 29.03 0.20 . 1 . . . . . . . . 4884 1 162 . 1 1 26 26 LYS HD2 H 1 1.66 0.03 . 1 . . . . . . . . 4884 1 163 . 1 1 26 26 LYS HD3 H 1 1.66 0.03 . 1 . . . . . . . . 4884 1 164 . 1 1 26 26 LYS CE C 13 42.17 0.20 . 1 . . . . . . . . 4884 1 165 . 1 1 26 26 LYS HE3 H 1 2.92 0.03 . 2 . . . . . . . . 4884 1 166 . 1 1 26 26 LYS HE2 H 1 2.96 0.03 . 2 . . . . . . . . 4884 1 167 . 1 1 27 27 ILE N N 15 127.18 0.20 . 1 . . . . . . . . 4884 1 168 . 1 1 27 27 ILE H H 1 8.04 0.03 . 1 . . . . . . . . 4884 1 169 . 1 1 27 27 ILE CA C 13 60.33 0.20 . 1 . . . . . . . . 4884 1 170 . 1 1 27 27 ILE HA H 1 4.06 0.03 . 1 . . . . . . . . 4884 1 171 . 1 1 27 27 ILE CB C 13 40.23 0.20 . 1 . . . . . . . . 4884 1 172 . 1 1 27 27 ILE HB H 1 1.25 0.03 . 1 . . . . . . . . 4884 1 173 . 1 1 27 27 ILE CG1 C 13 26.28 0.20 . 1 . . . . . . . . 4884 1 174 . 1 1 27 27 ILE HG13 H 1 -0.28 0.03 . 2 . . . . . . . . 4884 1 175 . 1 1 27 27 ILE HG12 H 1 1.10 0.03 . 2 . . . . . . . . 4884 1 176 . 1 1 27 27 ILE CG2 C 13 18.33 0.20 . 1 . . . . . . . . 4884 1 177 . 1 1 27 27 ILE HG21 H 1 0.13 0.03 . 1 . . . . . . . . 4884 1 178 . 1 1 27 27 ILE HG22 H 1 0.13 0.03 . 1 . . . . . . . . 4884 1 179 . 1 1 27 27 ILE HG23 H 1 0.13 0.03 . 1 . . . . . . . . 4884 1 180 . 1 1 27 27 ILE CD1 C 13 13.89 0.20 . 1 . . . . . . . . 4884 1 181 . 1 1 27 27 ILE HD11 H 1 0.13 0.03 . 1 . . . . . . . . 4884 1 182 . 1 1 27 27 ILE HD12 H 1 0.13 0.03 . 1 . . . . . . . . 4884 1 183 . 1 1 27 27 ILE HD13 H 1 0.13 0.03 . 1 . . . . . . . . 4884 1 184 . 1 1 28 28 VAL N N 15 131.02 0.20 . 1 . . . . . . . . 4884 1 185 . 1 1 28 28 VAL H H 1 8.84 0.03 . 1 . . . . . . . . 4884 1 186 . 1 1 28 28 VAL CA C 13 62.08 0.20 . 1 . . . . . . . . 4884 1 187 . 1 1 28 28 VAL HA H 1 3.86 0.03 . 1 . . . . . . . . 4884 1 188 . 1 1 28 28 VAL CB C 13 32.88 0.20 . 1 . . . . . . . . 4884 1 189 . 1 1 28 28 VAL HB H 1 1.78 0.03 . 1 . . . . . . . . 4884 1 190 . 1 1 28 28 VAL CG1 C 13 19.46 0.20 . 1 . . . . . . . . 4884 1 191 . 1 1 28 28 VAL HG11 H 1 0.11 0.03 . 1 . . . . . . . . 4884 1 192 . 1 1 28 28 VAL HG12 H 1 0.11 0.03 . 1 . . . . . . . . 4884 1 193 . 1 1 28 28 VAL HG13 H 1 0.11 0.03 . 1 . . . . . . . . 4884 1 194 . 1 1 28 28 VAL CG2 C 13 20.71 0.20 . 1 . . . . . . . . 4884 1 195 . 1 1 28 28 VAL HG21 H 1 0.83 0.03 . 1 . . . . . . . . 4884 1 196 . 1 1 28 28 VAL HG22 H 1 0.83 0.03 . 1 . . . . . . . . 4884 1 197 . 1 1 28 28 VAL HG23 H 1 0.83 0.03 . 1 . . . . . . . . 4884 1 198 . 1 1 29 29 ASN N N 15 127.99 0.20 . 1 . . . . . . . . 4884 1 199 . 1 1 29 29 ASN H H 1 8.40 0.03 . 1 . . . . . . . . 4884 1 200 . 1 1 29 29 ASN CA C 13 51.08 0.20 . 1 . . . . . . . . 4884 1 201 . 1 1 29 29 ASN HA H 1 5.21 0.03 . 1 . . . . . . . . 4884 1 202 . 1 1 29 29 ASN CB C 13 39.67 0.20 . 1 . . . . . . . . 4884 1 203 . 1 1 29 29 ASN HB3 H 1 2.82 0.03 . 1 . . . . . . . . 4884 1 204 . 1 1 29 29 ASN HB2 H 1 2.28 0.03 . 1 . . . . . . . . 4884 1 205 . 1 1 29 29 ASN ND2 N 15 113.04 0.20 . 1 . . . . . . . . 4884 1 206 . 1 1 29 29 ASN HD21 H 1 7.21 0.03 . 2 . . . . . . . . 4884 1 207 . 1 1 29 29 ASN HD22 H 1 6.69 0.03 . 2 . . . . . . . . 4884 1 208 . 1 1 30 30 SER N N 15 122.74 0.20 . 1 . . . . . . . . 4884 1 209 . 1 1 30 30 SER H H 1 9.17 0.03 . 1 . . . . . . . . 4884 1 210 . 1 1 30 30 SER CA C 13 55.79 0.20 . 1 . . . . . . . . 4884 1 211 . 1 1 30 30 SER HA H 1 4.68 0.03 . 1 . . . . . . . . 4884 1 212 . 1 1 30 30 SER CB C 13 63.10 0.20 . 1 . . . . . . . . 4884 1 213 . 1 1 30 30 SER HB3 H 1 3.19 0.03 . 1 . . . . . . . . 4884 1 214 . 1 1 30 30 SER HB2 H 1 3.77 0.03 . 1 . . . . . . . . 4884 1 215 . 1 1 31 31 ASN N N 15 128.04 0.20 . 1 . . . . . . . . 4884 1 216 . 1 1 31 31 ASN H H 1 9.24 0.03 . 1 . . . . . . . . 4884 1 217 . 1 1 31 31 ASN CA C 13 54.23 0.20 . 1 . . . . . . . . 4884 1 218 . 1 1 31 31 ASN HA H 1 4.37 0.03 . 1 . . . . . . . . 4884 1 219 . 1 1 31 31 ASN CB C 13 37.88 0.20 . 1 . . . . . . . . 4884 1 220 . 1 1 31 31 ASN HB3 H 1 2.83 0.03 . 2 . . . . . . . . 4884 1 221 . 1 1 31 31 ASN HB2 H 1 3.13 0.03 . 2 . . . . . . . . 4884 1 222 . 1 1 31 31 ASN ND2 N 15 116.02 0.20 . 1 . . . . . . . . 4884 1 223 . 1 1 31 31 ASN HD21 H 1 7.69 0.03 . 2 . . . . . . . . 4884 1 224 . 1 1 31 31 ASN HD22 H 1 6.98 0.03 . 2 . . . . . . . . 4884 1 225 . 1 1 32 32 GLY N N 15 107.88 0.20 . 1 . . . . . . . . 4884 1 226 . 1 1 32 32 GLY H H 1 8.36 0.03 . 1 . . . . . . . . 4884 1 227 . 1 1 32 32 GLY CA C 13 45.21 0.20 . 1 . . . . . . . . 4884 1 228 . 1 1 32 32 GLY HA3 H 1 3.56 0.03 . 2 . . . . . . . . 4884 1 229 . 1 1 32 32 GLY HA2 H 1 4.27 0.03 . 2 . . . . . . . . 4884 1 230 . 1 1 33 33 GLU N N 15 123.62 0.20 . 1 . . . . . . . . 4884 1 231 . 1 1 33 33 GLU H H 1 7.71 0.03 . 1 . . . . . . . . 4884 1 232 . 1 1 33 33 GLU CA C 13 54.89 0.20 . 1 . . . . . . . . 4884 1 233 . 1 1 33 33 GLU HA H 1 4.27 0.03 . 1 . . . . . . . . 4884 1 234 . 1 1 33 33 GLU CB C 13 31.96 0.20 . 1 . . . . . . . . 4884 1 235 . 1 1 33 33 GLU HB3 H 1 1.67 0.03 . 1 . . . . . . . . 4884 1 236 . 1 1 33 33 GLU HB2 H 1 2.48 0.03 . 1 . . . . . . . . 4884 1 237 . 1 1 33 33 GLU CG C 13 35.87 0.20 . 1 . . . . . . . . 4884 1 238 . 1 1 33 33 GLU HG3 H 1 2.18 0.03 . 2 . . . . . . . . 4884 1 239 . 1 1 33 33 GLU HG2 H 1 2.35 0.03 . 2 . . . . . . . . 4884 1 240 . 1 1 34 34 LEU N N 15 124.78 0.20 . 1 . . . . . . . . 4884 1 241 . 1 1 34 34 LEU H H 1 8.35 0.03 . 1 . . . . . . . . 4884 1 242 . 1 1 34 34 LEU CA C 13 52.98 0.20 . 1 . . . . . . . . 4884 1 243 . 1 1 34 34 LEU HA H 1 5.20 0.03 . 1 . . . . . . . . 4884 1 244 . 1 1 34 34 LEU CB C 13 42.77 0.20 . 1 . . . . . . . . 4884 1 245 . 1 1 34 34 LEU HB3 H 1 0.98 0.03 . 1 . . . . . . . . 4884 1 246 . 1 1 34 34 LEU HB2 H 1 1.80 0.03 . 1 . . . . . . . . 4884 1 247 . 1 1 34 34 LEU CG C 13 27.03 0.20 . 1 . . . . . . . . 4884 1 248 . 1 1 34 34 LEU HG H 1 1.61 0.03 . 1 . . . . . . . . 4884 1 249 . 1 1 34 34 LEU CD1 C 13 22.08 0.20 . 2 . . . . . . . . 4884 1 250 . 1 1 34 34 LEU HD11 H 1 0.49 0.03 . 2 . . . . . . . . 4884 1 251 . 1 1 34 34 LEU HD12 H 1 0.49 0.03 . 2 . . . . . . . . 4884 1 252 . 1 1 34 34 LEU HD13 H 1 0.49 0.03 . 2 . . . . . . . . 4884 1 253 . 1 1 34 34 LEU CD2 C 13 25.78 0.20 . 2 . . . . . . . . 4884 1 254 . 1 1 34 34 LEU HD21 H 1 0.74 0.03 . 2 . . . . . . . . 4884 1 255 . 1 1 34 34 LEU HD22 H 1 0.74 0.03 . 2 . . . . . . . . 4884 1 256 . 1 1 34 34 LEU HD23 H 1 0.74 0.03 . 2 . . . . . . . . 4884 1 257 . 1 1 35 35 TYR N N 15 118.61 0.20 . 1 . . . . . . . . 4884 1 258 . 1 1 35 35 TYR H H 1 8.94 0.03 . 1 . . . . . . . . 4884 1 259 . 1 1 35 35 TYR CA C 13 56.09 0.20 . 1 . . . . . . . . 4884 1 260 . 1 1 35 35 TYR HA H 1 6.09 0.03 . 1 . . . . . . . . 4884 1 261 . 1 1 35 35 TYR CB C 13 43.92 0.20 . 1 . . . . . . . . 4884 1 262 . 1 1 35 35 TYR HB3 H 1 3.31 0.03 . 1 . . . . . . . . 4884 1 263 . 1 1 35 35 TYR HB2 H 1 2.38 0.03 . 1 . . . . . . . . 4884 1 264 . 1 1 35 35 TYR CD1 C 13 133.13 0.20 . 1 . . . . . . . . 4884 1 265 . 1 1 35 35 TYR HD1 H 1 6.92 0.03 . 1 . . . . . . . . 4884 1 266 . 1 1 35 35 TYR CD2 C 13 133.13 0.20 . 1 . . . . . . . . 4884 1 267 . 1 1 35 35 TYR HD2 H 1 6.92 0.03 . 1 . . . . . . . . 4884 1 268 . 1 1 35 35 TYR CE1 C 13 118.29 0.20 . 1 . . . . . . . . 4884 1 269 . 1 1 35 35 TYR HE1 H 1 6.83 0.03 . 1 . . . . . . . . 4884 1 270 . 1 1 35 35 TYR CE2 C 13 118.29 0.20 . 1 . . . . . . . . 4884 1 271 . 1 1 35 35 TYR HE2 H 1 6.83 0.03 . 1 . . . . . . . . 4884 1 272 . 1 1 36 36 HIS N N 15 122.22 0.20 . 1 . . . . . . . . 4884 1 273 . 1 1 36 36 HIS H H 1 8.41 0.03 . 1 . . . . . . . . 4884 1 274 . 1 1 36 36 HIS CA C 13 59.00 0.20 . 1 . . . . . . . . 4884 1 275 . 1 1 36 36 HIS HA H 1 4.94 0.03 . 1 . . . . . . . . 4884 1 276 . 1 1 36 36 HIS CB C 13 30.65 0.20 . 1 . . . . . . . . 4884 1 277 . 1 1 36 36 HIS HB2 H 1 3.69 0.03 . 1 . . . . . . . . 4884 1 278 . 1 1 36 36 HIS HB3 H 1 3.69 0.03 . 1 . . . . . . . . 4884 1 279 . 1 1 36 36 HIS HD2 H 1 7.98 0.03 . 1 . . . . . . . . 4884 1 280 . 1 1 37 37 GLU N N 15 128.07 0.20 . 1 . . . . . . . . 4884 1 281 . 1 1 37 37 GLU H H 1 9.91 0.03 . 1 . . . . . . . . 4884 1 282 . 1 1 37 37 GLU CA C 13 61.23 0.20 . 1 . . . . . . . . 4884 1 283 . 1 1 37 37 GLU HA H 1 3.94 0.03 . 1 . . . . . . . . 4884 1 284 . 1 1 37 37 GLU CB C 13 30.12 0.20 . 1 . . . . . . . . 4884 1 285 . 1 1 37 37 GLU HB2 H 1 2.16 0.03 . 1 . . . . . . . . 4884 1 286 . 1 1 37 37 GLU HB3 H 1 2.16 0.03 . 1 . . . . . . . . 4884 1 287 . 1 1 37 37 GLU CG C 13 37.44 0.20 . 1 . . . . . . . . 4884 1 288 . 1 1 37 37 GLU HG3 H 1 2.16 0.03 . 2 . . . . . . . . 4884 1 289 . 1 1 37 37 GLU HG2 H 1 2.43 0.03 . 2 . . . . . . . . 4884 1 290 . 1 1 38 38 GLN N N 15 115.75 0.20 . 1 . . . . . . . . 4884 1 291 . 1 1 38 38 GLN H H 1 9.10 0.03 . 1 . . . . . . . . 4884 1 292 . 1 1 38 38 GLN CA C 13 57.12 0.20 . 1 . . . . . . . . 4884 1 293 . 1 1 38 38 GLN HA H 1 4.20 0.03 . 1 . . . . . . . . 4884 1 294 . 1 1 38 38 GLN CB C 13 27.34 0.20 . 1 . . . . . . . . 4884 1 295 . 1 1 38 38 GLN HB3 H 1 2.15 0.03 . 2 . . . . . . . . 4884 1 296 . 1 1 38 38 GLN HB2 H 1 2.20 0.03 . 2 . . . . . . . . 4884 1 297 . 1 1 38 38 GLN CG C 13 33.69 0.20 . 1 . . . . . . . . 4884 1 298 . 1 1 38 38 GLN HG2 H 1 2.57 0.03 . 1 . . . . . . . . 4884 1 299 . 1 1 38 38 GLN HG3 H 1 2.57 0.03 . 1 . . . . . . . . 4884 1 300 . 1 1 38 38 GLN NE2 N 15 114.81 0.20 . 1 . . . . . . . . 4884 1 301 . 1 1 38 38 GLN HE21 H 1 7.45 0.03 . 2 . . . . . . . . 4884 1 302 . 1 1 38 38 GLN HE22 H 1 6.88 0.03 . 2 . . . . . . . . 4884 1 303 . 1 1 39 39 CYS N N 15 119.49 0.20 . 1 . . . . . . . . 4884 1 304 . 1 1 39 39 CYS H H 1 7.61 0.03 . 1 . . . . . . . . 4884 1 305 . 1 1 39 39 CYS CA C 13 60.34 0.20 . 1 . . . . . . . . 4884 1 306 . 1 1 39 39 CYS HA H 1 4.42 0.03 . 1 . . . . . . . . 4884 1 307 . 1 1 39 39 CYS CB C 13 32.07 0.20 . 1 . . . . . . . . 4884 1 308 . 1 1 39 39 CYS HB3 H 1 3.42 0.03 . 1 . . . . . . . . 4884 1 309 . 1 1 39 39 CYS HB2 H 1 3.31 0.03 . 1 . . . . . . . . 4884 1 310 . 1 1 40 40 PHE N N 15 128.02 0.20 . 1 . . . . . . . . 4884 1 311 . 1 1 40 40 PHE H H 1 7.37 0.03 . 1 . . . . . . . . 4884 1 312 . 1 1 40 40 PHE CA C 13 56.35 0.20 . 1 . . . . . . . . 4884 1 313 . 1 1 40 40 PHE HA H 1 4.40 0.03 . 1 . . . . . . . . 4884 1 314 . 1 1 40 40 PHE CB C 13 37.51 0.20 . 1 . . . . . . . . 4884 1 315 . 1 1 40 40 PHE HB3 H 1 2.48 0.03 . 1 . . . . . . . . 4884 1 316 . 1 1 40 40 PHE HB2 H 1 3.30 0.03 . 1 . . . . . . . . 4884 1 317 . 1 1 40 40 PHE CD1 C 13 131.41 0.20 . 1 . . . . . . . . 4884 1 318 . 1 1 40 40 PHE HD1 H 1 6.59 0.03 . 1 . . . . . . . . 4884 1 319 . 1 1 40 40 PHE CD2 C 13 131.41 0.20 . 1 . . . . . . . . 4884 1 320 . 1 1 40 40 PHE HD2 H 1 6.59 0.03 . 1 . . . . . . . . 4884 1 321 . 1 1 40 40 PHE HE1 H 1 6.87 0.03 . 1 . . . . . . . . 4884 1 322 . 1 1 40 40 PHE HE2 H 1 6.87 0.03 . 1 . . . . . . . . 4884 1 323 . 1 1 40 40 PHE HZ H 1 6.76 0.03 . 1 . . . . . . . . 4884 1 324 . 1 1 41 41 VAL N N 15 113.40 0.20 . 1 . . . . . . . . 4884 1 325 . 1 1 41 41 VAL H H 1 6.73 0.03 . 1 . . . . . . . . 4884 1 326 . 1 1 41 41 VAL CA C 13 57.02 0.20 . 1 . . . . . . . . 4884 1 327 . 1 1 41 41 VAL HA H 1 3.62 0.03 . 1 . . . . . . . . 4884 1 328 . 1 1 41 41 VAL CB C 13 36.44 0.20 . 1 . . . . . . . . 4884 1 329 . 1 1 41 41 VAL HB H 1 1.24 0.03 . 1 . . . . . . . . 4884 1 330 . 1 1 41 41 VAL CG1 C 13 16.92 0.20 . 2 . . . . . . . . 4884 1 331 . 1 1 41 41 VAL HG11 H 1 0.45 0.03 . 2 . . . . . . . . 4884 1 332 . 1 1 41 41 VAL HG12 H 1 0.45 0.03 . 2 . . . . . . . . 4884 1 333 . 1 1 41 41 VAL HG13 H 1 0.45 0.03 . 2 . . . . . . . . 4884 1 334 . 1 1 41 41 VAL CG2 C 13 21.70 0.20 . 2 . . . . . . . . 4884 1 335 . 1 1 41 41 VAL HG21 H 1 0.39 0.03 . 2 . . . . . . . . 4884 1 336 . 1 1 41 41 VAL HG22 H 1 0.39 0.03 . 2 . . . . . . . . 4884 1 337 . 1 1 41 41 VAL HG23 H 1 0.39 0.03 . 2 . . . . . . . . 4884 1 338 . 1 1 42 42 CYS N N 15 124.67 0.20 . 1 . . . . . . . . 4884 1 339 . 1 1 42 42 CYS H H 1 7.33 0.03 . 1 . . . . . . . . 4884 1 340 . 1 1 42 42 CYS CA C 13 58.99 0.20 . 1 . . . . . . . . 4884 1 341 . 1 1 42 42 CYS HA H 1 4.10 0.03 . 1 . . . . . . . . 4884 1 342 . 1 1 42 42 CYS CB C 13 31.28 0.20 . 1 . . . . . . . . 4884 1 343 . 1 1 42 42 CYS HB3 H 1 3.37 0.03 . 1 . . . . . . . . 4884 1 344 . 1 1 42 42 CYS HB2 H 1 2.72 0.03 . 1 . . . . . . . . 4884 1 345 . 1 1 43 43 ALA N N 15 132.85 0.20 . 1 . . . . . . . . 4884 1 346 . 1 1 43 43 ALA H H 1 8.62 0.03 . 1 . . . . . . . . 4884 1 347 . 1 1 43 43 ALA CA C 13 53.82 0.20 . 1 . . . . . . . . 4884 1 348 . 1 1 43 43 ALA HA H 1 3.93 0.03 . 1 . . . . . . . . 4884 1 349 . 1 1 43 43 ALA CB C 13 18.52 0.20 . 1 . . . . . . . . 4884 1 350 . 1 1 43 43 ALA HB1 H 1 1.10 0.03 . 1 . . . . . . . . 4884 1 351 . 1 1 43 43 ALA HB2 H 1 1.10 0.03 . 1 . . . . . . . . 4884 1 352 . 1 1 43 43 ALA HB3 H 1 1.10 0.03 . 1 . . . . . . . . 4884 1 353 . 1 1 44 44 GLN N N 15 121.91 0.20 . 1 . . . . . . . . 4884 1 354 . 1 1 44 44 GLN H H 1 9.22 0.03 . 1 . . . . . . . . 4884 1 355 . 1 1 44 44 GLN CA C 13 56.43 0.20 . 1 . . . . . . . . 4884 1 356 . 1 1 44 44 GLN HA H 1 4.53 0.03 . 1 . . . . . . . . 4884 1 357 . 1 1 44 44 GLN CB C 13 29.49 0.20 . 1 . . . . . . . . 4884 1 358 . 1 1 44 44 GLN HB2 H 1 2.18 0.03 . 1 . . . . . . . . 4884 1 359 . 1 1 44 44 GLN HB3 H 1 2.18 0.03 . 1 . . . . . . . . 4884 1 360 . 1 1 44 44 GLN CG C 13 32.64 0.20 . 1 . . . . . . . . 4884 1 361 . 1 1 44 44 GLN HG3 H 1 2.15 0.03 . 2 . . . . . . . . 4884 1 362 . 1 1 44 44 GLN HG2 H 1 2.31 0.03 . 2 . . . . . . . . 4884 1 363 . 1 1 44 44 GLN NE2 N 15 113.71 0.20 . 1 . . . . . . . . 4884 1 364 . 1 1 44 44 GLN HE21 H 1 7.45 0.03 . 2 . . . . . . . . 4884 1 365 . 1 1 44 44 GLN HE22 H 1 6.70 0.03 . 2 . . . . . . . . 4884 1 366 . 1 1 45 45 CYS N N 15 118.57 0.20 . 1 . . . . . . . . 4884 1 367 . 1 1 45 45 CYS H H 1 8.00 0.03 . 1 . . . . . . . . 4884 1 368 . 1 1 45 45 CYS CA C 13 58.39 0.20 . 1 . . . . . . . . 4884 1 369 . 1 1 45 45 CYS HA H 1 4.75 0.03 . 1 . . . . . . . . 4884 1 370 . 1 1 45 45 CYS CB C 13 30.80 0.20 . 1 . . . . . . . . 4884 1 371 . 1 1 45 45 CYS HB3 H 1 3.23 0.03 . 2 . . . . . . . . 4884 1 372 . 1 1 45 45 CYS HB2 H 1 3.34 0.03 . 2 . . . . . . . . 4884 1 373 . 1 1 46 46 PHE N N 15 120.35 0.20 . 1 . . . . . . . . 4884 1 374 . 1 1 46 46 PHE H H 1 7.63 0.03 . 1 . . . . . . . . 4884 1 375 . 1 1 46 46 PHE CA C 13 58.64 0.20 . 1 . . . . . . . . 4884 1 376 . 1 1 46 46 PHE HA H 1 4.24 0.03 . 1 . . . . . . . . 4884 1 377 . 1 1 46 46 PHE CB C 13 35.59 0.20 . 1 . . . . . . . . 4884 1 378 . 1 1 46 46 PHE HB3 H 1 3.33 0.03 . 2 . . . . . . . . 4884 1 379 . 1 1 46 46 PHE HB2 H 1 3.23 0.03 . 2 . . . . . . . . 4884 1 380 . 1 1 46 46 PHE CD1 C 13 130.79 0.20 . 1 . . . . . . . . 4884 1 381 . 1 1 46 46 PHE HD1 H 1 6.97 0.03 . 1 . . . . . . . . 4884 1 382 . 1 1 46 46 PHE CD2 C 13 130.79 0.20 . 1 . . . . . . . . 4884 1 383 . 1 1 46 46 PHE HD2 H 1 6.97 0.03 . 1 . . . . . . . . 4884 1 384 . 1 1 47 47 GLN N N 15 119.00 0.20 . 1 . . . . . . . . 4884 1 385 . 1 1 47 47 GLN H H 1 7.90 0.03 . 1 . . . . . . . . 4884 1 386 . 1 1 47 47 GLN CA C 13 54.00 0.20 . 1 . . . . . . . . 4884 1 387 . 1 1 47 47 GLN HA H 1 4.60 0.03 . 1 . . . . . . . . 4884 1 388 . 1 1 47 47 GLN CB C 13 30.57 0.20 . 1 . . . . . . . . 4884 1 389 . 1 1 47 47 GLN HB2 H 1 2.23 0.03 . 1 . . . . . . . . 4884 1 390 . 1 1 47 47 GLN HB3 H 1 2.23 0.03 . 1 . . . . . . . . 4884 1 391 . 1 1 47 47 GLN CG C 13 34.33 0.20 . 1 . . . . . . . . 4884 1 392 . 1 1 47 47 GLN HG3 H 1 2.43 0.03 . 2 . . . . . . . . 4884 1 393 . 1 1 47 47 GLN HG2 H 1 2.53 0.03 . 2 . . . . . . . . 4884 1 394 . 1 1 48 48 GLN N N 15 122.02 0.20 . 1 . . . . . . . . 4884 1 395 . 1 1 48 48 GLN H H 1 8.46 0.03 . 1 . . . . . . . . 4884 1 396 . 1 1 48 48 GLN CA C 13 55.96 0.20 . 1 . . . . . . . . 4884 1 397 . 1 1 48 48 GLN HA H 1 3.92 0.03 . 1 . . . . . . . . 4884 1 398 . 1 1 48 48 GLN CB C 13 29.37 0.20 . 1 . . . . . . . . 4884 1 399 . 1 1 48 48 GLN HB3 H 1 2.12 0.03 . 1 . . . . . . . . 4884 1 400 . 1 1 48 48 GLN HB2 H 1 1.87 0.03 . 1 . . . . . . . . 4884 1 401 . 1 1 48 48 GLN CG C 13 34.37 0.20 . 1 . . . . . . . . 4884 1 402 . 1 1 48 48 GLN HG2 H 1 2.39 0.03 . 1 . . . . . . . . 4884 1 403 . 1 1 48 48 GLN HG3 H 1 2.39 0.03 . 1 . . . . . . . . 4884 1 404 . 1 1 48 48 GLN NE2 N 15 115.49 0.20 . 1 . . . . . . . . 4884 1 405 . 1 1 48 48 GLN HE21 H 1 7.60 0.03 . 2 . . . . . . . . 4884 1 406 . 1 1 48 48 GLN HE22 H 1 6.98 0.03 . 2 . . . . . . . . 4884 1 407 . 1 1 49 49 PHE N N 15 124.92 0.20 . 1 . . . . . . . . 4884 1 408 . 1 1 49 49 PHE H H 1 7.99 0.03 . 1 . . . . . . . . 4884 1 409 . 1 1 49 49 PHE CA C 13 56.12 0.20 . 1 . . . . . . . . 4884 1 410 . 1 1 49 49 PHE HA H 1 4.58 0.03 . 1 . . . . . . . . 4884 1 411 . 1 1 49 49 PHE CB C 13 37.85 0.20 . 1 . . . . . . . . 4884 1 412 . 1 1 49 49 PHE HB3 H 1 3.32 0.03 . 1 . . . . . . . . 4884 1 413 . 1 1 49 49 PHE HB2 H 1 2.41 0.03 . 1 . . . . . . . . 4884 1 414 . 1 1 49 49 PHE CD1 C 13 131.28 0.20 . 1 . . . . . . . . 4884 1 415 . 1 1 49 49 PHE HD1 H 1 6.67 0.03 . 1 . . . . . . . . 4884 1 416 . 1 1 49 49 PHE CD2 C 13 131.28 0.20 . 1 . . . . . . . . 4884 1 417 . 1 1 49 49 PHE HD2 H 1 6.67 0.03 . 1 . . . . . . . . 4884 1 418 . 1 1 50 50 PRO CA C 13 63.94 0.20 . 1 . . . . . . . . 4884 1 419 . 1 1 50 50 PRO HA H 1 4.49 0.03 . 1 . . . . . . . . 4884 1 420 . 1 1 50 50 PRO CB C 13 31.25 0.20 . 1 . . . . . . . . 4884 1 421 . 1 1 50 50 PRO HB3 H 1 2.40 0.03 . 1 . . . . . . . . 4884 1 422 . 1 1 50 50 PRO HB2 H 1 2.18 0.03 . 1 . . . . . . . . 4884 1 423 . 1 1 50 50 PRO CG C 13 27.86 0.20 . 1 . . . . . . . . 4884 1 424 . 1 1 50 50 PRO HG3 H 1 2.18 0.03 . 2 . . . . . . . . 4884 1 425 . 1 1 50 50 PRO HG2 H 1 2.42 0.03 . 2 . . . . . . . . 4884 1 426 . 1 1 50 50 PRO CD C 13 51.11 0.20 . 1 . . . . . . . . 4884 1 427 . 1 1 50 50 PRO HD3 H 1 4.25 0.03 . 2 . . . . . . . . 4884 1 428 . 1 1 50 50 PRO HD2 H 1 4.41 0.03 . 2 . . . . . . . . 4884 1 429 . 1 1 51 51 GLU N N 15 123.75 0.20 . 1 . . . . . . . . 4884 1 430 . 1 1 51 51 GLU H H 1 9.27 0.03 . 1 . . . . . . . . 4884 1 431 . 1 1 51 51 GLU CA C 13 57.20 0.20 . 1 . . . . . . . . 4884 1 432 . 1 1 51 51 GLU HA H 1 4.02 0.03 . 1 . . . . . . . . 4884 1 433 . 1 1 51 51 GLU CB C 13 27.90 0.20 . 1 . . . . . . . . 4884 1 434 . 1 1 51 51 GLU HB3 H 1 2.19 0.03 . 2 . . . . . . . . 4884 1 435 . 1 1 51 51 GLU HB2 H 1 2.33 0.03 . 2 . . . . . . . . 4884 1 436 . 1 1 51 51 GLU CG C 13 36.35 0.20 . 1 . . . . . . . . 4884 1 437 . 1 1 51 51 GLU HG3 H 1 2.23 0.03 . 2 . . . . . . . . 4884 1 438 . 1 1 51 51 GLU HG2 H 1 2.29 0.03 . 2 . . . . . . . . 4884 1 439 . 1 1 52 52 GLY N N 15 108.51 0.20 . 1 . . . . . . . . 4884 1 440 . 1 1 52 52 GLY H H 1 8.24 0.03 . 1 . . . . . . . . 4884 1 441 . 1 1 52 52 GLY CA C 13 45.99 0.20 . 1 . . . . . . . . 4884 1 442 . 1 1 52 52 GLY HA3 H 1 3.90 0.03 . 2 . . . . . . . . 4884 1 443 . 1 1 52 52 GLY HA2 H 1 4.21 0.03 . 2 . . . . . . . . 4884 1 444 . 1 1 53 53 LEU N N 15 124.50 0.20 . 1 . . . . . . . . 4884 1 445 . 1 1 53 53 LEU H H 1 7.57 0.03 . 1 . . . . . . . . 4884 1 446 . 1 1 53 53 LEU CA C 13 54.80 0.20 . 1 . . . . . . . . 4884 1 447 . 1 1 53 53 LEU HA H 1 4.07 0.03 . 1 . . . . . . . . 4884 1 448 . 1 1 53 53 LEU CB C 13 41.92 0.20 . 1 . . . . . . . . 4884 1 449 . 1 1 53 53 LEU HB2 H 1 1.53 0.03 . 2 . . . . . . . . 4884 1 450 . 1 1 53 53 LEU CG C 13 26.75 0.20 . 1 . . . . . . . . 4884 1 451 . 1 1 53 53 LEU HG H 1 1.32 0.03 . 1 . . . . . . . . 4884 1 452 . 1 1 53 53 LEU CD1 C 13 24.32 0.20 . 1 . . . . . . . . 4884 1 453 . 1 1 53 53 LEU HD11 H 1 0.70 0.03 . 2 . . . . . . . . 4884 1 454 . 1 1 53 53 LEU HD12 H 1 0.70 0.03 . 2 . . . . . . . . 4884 1 455 . 1 1 53 53 LEU HD13 H 1 0.70 0.03 . 2 . . . . . . . . 4884 1 456 . 1 1 53 53 LEU CD2 C 13 24.32 0.20 . 1 . . . . . . . . 4884 1 457 . 1 1 53 53 LEU HD21 H 1 0.78 0.03 . 2 . . . . . . . . 4884 1 458 . 1 1 53 53 LEU HD22 H 1 0.78 0.03 . 2 . . . . . . . . 4884 1 459 . 1 1 53 53 LEU HD23 H 1 0.78 0.03 . 2 . . . . . . . . 4884 1 460 . 1 1 54 54 PHE N N 15 121.94 0.20 . 1 . . . . . . . . 4884 1 461 . 1 1 54 54 PHE H H 1 6.79 0.03 . 1 . . . . . . . . 4884 1 462 . 1 1 54 54 PHE CA C 13 53.91 0.20 . 1 . . . . . . . . 4884 1 463 . 1 1 54 54 PHE HA H 1 4.78 0.03 . 1 . . . . . . . . 4884 1 464 . 1 1 54 54 PHE CB C 13 41.26 0.20 . 1 . . . . . . . . 4884 1 465 . 1 1 54 54 PHE HB3 H 1 0.57 0.03 . 2 . . . . . . . . 4884 1 466 . 1 1 54 54 PHE HB2 H 1 1.86 0.03 . 2 . . . . . . . . 4884 1 467 . 1 1 54 54 PHE CD1 C 13 131.47 0.20 . 1 . . . . . . . . 4884 1 468 . 1 1 54 54 PHE HD1 H 1 6.38 0.03 . 1 . . . . . . . . 4884 1 469 . 1 1 54 54 PHE CD2 C 13 131.47 0.20 . 1 . . . . . . . . 4884 1 470 . 1 1 54 54 PHE HD2 H 1 6.38 0.03 . 1 . . . . . . . . 4884 1 471 . 1 1 54 54 PHE HE1 H 1 7.24 0.03 . 1 . . . . . . . . 4884 1 472 . 1 1 54 54 PHE HE2 H 1 7.24 0.03 . 1 . . . . . . . . 4884 1 473 . 1 1 55 55 TYR N N 15 122.16 0.20 . 1 . . . . . . . . 4884 1 474 . 1 1 55 55 TYR H H 1 9.28 0.03 . 1 . . . . . . . . 4884 1 475 . 1 1 55 55 TYR CA C 13 56.68 0.20 . 1 . . . . . . . . 4884 1 476 . 1 1 55 55 TYR HA H 1 4.18 0.03 . 1 . . . . . . . . 4884 1 477 . 1 1 55 55 TYR CB C 13 40.87 0.20 . 1 . . . . . . . . 4884 1 478 . 1 1 55 55 TYR HB3 H 1 1.60 0.03 . 1 . . . . . . . . 4884 1 479 . 1 1 55 55 TYR HB2 H 1 1.95 0.03 . 1 . . . . . . . . 4884 1 480 . 1 1 55 55 TYR CD1 C 13 133.27 0.20 . 1 . . . . . . . . 4884 1 481 . 1 1 55 55 TYR HD1 H 1 6.63 0.03 . 1 . . . . . . . . 4884 1 482 . 1 1 55 55 TYR CD2 C 13 133.27 0.20 . 1 . . . . . . . . 4884 1 483 . 1 1 55 55 TYR HD2 H 1 6.63 0.03 . 1 . . . . . . . . 4884 1 484 . 1 1 56 56 GLU N N 15 126.33 0.20 . 1 . . . . . . . . 4884 1 485 . 1 1 56 56 GLU H H 1 8.79 0.03 . 1 . . . . . . . . 4884 1 486 . 1 1 56 56 GLU CA C 13 55.20 0.20 . 1 . . . . . . . . 4884 1 487 . 1 1 56 56 GLU HA H 1 5.56 0.03 . 1 . . . . . . . . 4884 1 488 . 1 1 56 56 GLU CB C 13 32.50 0.20 . 1 . . . . . . . . 4884 1 489 . 1 1 56 56 GLU HB3 H 1 1.95 0.03 . 2 . . . . . . . . 4884 1 490 . 1 1 56 56 GLU HB2 H 1 2.09 0.03 . 2 . . . . . . . . 4884 1 491 . 1 1 56 56 GLU CG C 13 37.39 0.20 . 1 . . . . . . . . 4884 1 492 . 1 1 56 56 GLU HG3 H 1 2.10 0.03 . 2 . . . . . . . . 4884 1 493 . 1 1 56 56 GLU HG2 H 1 2.20 0.03 . 2 . . . . . . . . 4884 1 494 . 1 1 57 57 PHE N N 15 126.88 0.20 . 1 . . . . . . . . 4884 1 495 . 1 1 57 57 PHE H H 1 9.33 0.03 . 1 . . . . . . . . 4884 1 496 . 1 1 57 57 PHE CA C 13 58.78 0.20 . 1 . . . . . . . . 4884 1 497 . 1 1 57 57 PHE HA H 1 4.78 0.03 . 1 . . . . . . . . 4884 1 498 . 1 1 57 57 PHE CB C 13 42.53 0.20 . 1 . . . . . . . . 4884 1 499 . 1 1 57 57 PHE HB3 H 1 2.97 0.03 . 2 . . . . . . . . 4884 1 500 . 1 1 57 57 PHE HB2 H 1 3.09 0.03 . 2 . . . . . . . . 4884 1 501 . 1 1 57 57 PHE HD1 H 1 7.14 0.03 . 1 . . . . . . . . 4884 1 502 . 1 1 57 57 PHE HD2 H 1 7.14 0.03 . 1 . . . . . . . . 4884 1 503 . 1 1 58 58 GLU N N 15 131.01 0.20 . 1 . . . . . . . . 4884 1 504 . 1 1 58 58 GLU H H 1 9.22 0.03 . 1 . . . . . . . . 4884 1 505 . 1 1 58 58 GLU CA C 13 56.96 0.20 . 1 . . . . . . . . 4884 1 506 . 1 1 58 58 GLU HA H 1 3.60 0.03 . 1 . . . . . . . . 4884 1 507 . 1 1 58 58 GLU CB C 13 27.43 0.20 . 1 . . . . . . . . 4884 1 508 . 1 1 58 58 GLU HB3 H 1 1.61 0.03 . 2 . . . . . . . . 4884 1 509 . 1 1 58 58 GLU HB2 H 1 2.06 0.03 . 2 . . . . . . . . 4884 1 510 . 1 1 58 58 GLU CG C 13 36.30 0.20 . 1 . . . . . . . . 4884 1 511 . 1 1 58 58 GLU HG3 H 1 1.24 0.03 . 2 . . . . . . . . 4884 1 512 . 1 1 58 58 GLU HG2 H 1 1.60 0.03 . 2 . . . . . . . . 4884 1 513 . 1 1 59 59 GLY N N 15 105.82 0.20 . 1 . . . . . . . . 4884 1 514 . 1 1 59 59 GLY H H 1 8.67 0.03 . 1 . . . . . . . . 4884 1 515 . 1 1 59 59 GLY CA C 13 45.53 0.20 . 1 . . . . . . . . 4884 1 516 . 1 1 59 59 GLY HA3 H 1 3.67 0.03 . 2 . . . . . . . . 4884 1 517 . 1 1 59 59 GLY HA2 H 1 4.14 0.03 . 2 . . . . . . . . 4884 1 518 . 1 1 60 60 ARG N N 15 123.58 0.20 . 1 . . . . . . . . 4884 1 519 . 1 1 60 60 ARG H H 1 7.97 0.03 . 1 . . . . . . . . 4884 1 520 . 1 1 60 60 ARG CA C 13 54.39 0.20 . 1 . . . . . . . . 4884 1 521 . 1 1 60 60 ARG HA H 1 4.69 0.03 . 1 . . . . . . . . 4884 1 522 . 1 1 60 60 ARG CB C 13 33.31 0.20 . 1 . . . . . . . . 4884 1 523 . 1 1 60 60 ARG HB3 H 1 1.35 0.03 . 2 . . . . . . . . 4884 1 524 . 1 1 60 60 ARG HB2 H 1 2.05 0.03 . 2 . . . . . . . . 4884 1 525 . 1 1 60 60 ARG CG C 13 27.73 0.20 . 1 . . . . . . . . 4884 1 526 . 1 1 60 60 ARG HG3 H 1 1.62 0.03 . 2 . . . . . . . . 4884 1 527 . 1 1 60 60 ARG HG2 H 1 1.77 0.03 . 2 . . . . . . . . 4884 1 528 . 1 1 60 60 ARG CD C 13 43.48 0.20 . 1 . . . . . . . . 4884 1 529 . 1 1 60 60 ARG HD3 H 1 3.26 0.03 . 2 . . . . . . . . 4884 1 530 . 1 1 60 60 ARG HD2 H 1 3.34 0.03 . 2 . . . . . . . . 4884 1 531 . 1 1 61 61 LYS N N 15 122.31 0.20 . 1 . . . . . . . . 4884 1 532 . 1 1 61 61 LYS H H 1 8.11 0.03 . 1 . . . . . . . . 4884 1 533 . 1 1 61 61 LYS CA C 13 55.73 0.20 . 1 . . . . . . . . 4884 1 534 . 1 1 61 61 LYS HA H 1 4.77 0.03 . 1 . . . . . . . . 4884 1 535 . 1 1 61 61 LYS CB C 13 35.33 0.20 . 1 . . . . . . . . 4884 1 536 . 1 1 61 61 LYS HB3 H 1 0.99 0.03 . 1 . . . . . . . . 4884 1 537 . 1 1 61 61 LYS HB2 H 1 1.45 0.03 . 1 . . . . . . . . 4884 1 538 . 1 1 61 61 LYS CG C 13 25.77 0.20 . 1 . . . . . . . . 4884 1 539 . 1 1 61 61 LYS HG3 H 1 0.69 0.03 . 2 . . . . . . . . 4884 1 540 . 1 1 61 61 LYS HG2 H 1 1.31 0.03 . 2 . . . . . . . . 4884 1 541 . 1 1 61 61 LYS CD C 13 28.49 0.20 . 1 . . . . . . . . 4884 1 542 . 1 1 61 61 LYS HD3 H 1 0.03 0.03 . 2 . . . . . . . . 4884 1 543 . 1 1 61 61 LYS HD2 H 1 0.96 0.03 . 2 . . . . . . . . 4884 1 544 . 1 1 61 61 LYS CE C 13 42.10 0.20 . 1 . . . . . . . . 4884 1 545 . 1 1 61 61 LYS HE3 H 1 2.44 0.03 . 2 . . . . . . . . 4884 1 546 . 1 1 61 61 LYS HE2 H 1 2.72 0.03 . 2 . . . . . . . . 4884 1 547 . 1 1 62 62 TYR N N 15 121.66 0.20 . 1 . . . . . . . . 4884 1 548 . 1 1 62 62 TYR H H 1 9.23 0.03 . 1 . . . . . . . . 4884 1 549 . 1 1 62 62 TYR CA C 13 57.00 0.20 . 1 . . . . . . . . 4884 1 550 . 1 1 62 62 TYR HA H 1 6.24 0.03 . 1 . . . . . . . . 4884 1 551 . 1 1 62 62 TYR CB C 13 44.03 0.20 . 1 . . . . . . . . 4884 1 552 . 1 1 62 62 TYR HB3 H 1 3.05 0.03 . 1 . . . . . . . . 4884 1 553 . 1 1 62 62 TYR HB2 H 1 3.54 0.03 . 1 . . . . . . . . 4884 1 554 . 1 1 62 62 TYR CD1 C 13 132.89 0.20 . 1 . . . . . . . . 4884 1 555 . 1 1 62 62 TYR HD1 H 1 7.32 0.03 . 1 . . . . . . . . 4884 1 556 . 1 1 62 62 TYR CD2 C 13 132.89 0.20 . 1 . . . . . . . . 4884 1 557 . 1 1 62 62 TYR HD2 H 1 7.32 0.03 . 1 . . . . . . . . 4884 1 558 . 1 1 62 62 TYR CE1 C 13 118.51 0.20 . 1 . . . . . . . . 4884 1 559 . 1 1 62 62 TYR HE1 H 1 7.02 0.03 . 1 . . . . . . . . 4884 1 560 . 1 1 62 62 TYR CE2 C 13 118.51 0.20 . 1 . . . . . . . . 4884 1 561 . 1 1 62 62 TYR HE2 H 1 7.02 0.03 . 1 . . . . . . . . 4884 1 562 . 1 1 63 63 CYS N N 15 124.22 0.20 . 1 . . . . . . . . 4884 1 563 . 1 1 63 63 CYS H H 1 9.83 0.03 . 1 . . . . . . . . 4884 1 564 . 1 1 63 63 CYS CA C 13 57.27 0.20 . 1 . . . . . . . . 4884 1 565 . 1 1 63 63 CYS HA H 1 5.20 0.03 . 1 . . . . . . . . 4884 1 566 . 1 1 63 63 CYS CB C 13 30.76 0.20 . 1 . . . . . . . . 4884 1 567 . 1 1 63 63 CYS HB3 H 1 3.80 0.03 . 1 . . . . . . . . 4884 1 568 . 1 1 63 63 CYS HB2 H 1 3.41 0.03 . 1 . . . . . . . . 4884 1 569 . 1 1 64 64 GLU N N 15 124.65 0.20 . 1 . . . . . . . . 4884 1 570 . 1 1 64 64 GLU H H 1 9.71 0.03 . 1 . . . . . . . . 4884 1 571 . 1 1 64 64 GLU CA C 13 60.68 0.20 . 1 . . . . . . . . 4884 1 572 . 1 1 64 64 GLU HA H 1 3.65 0.03 . 1 . . . . . . . . 4884 1 573 . 1 1 64 64 GLU CB C 13 30.54 0.20 . 1 . . . . . . . . 4884 1 574 . 1 1 64 64 GLU HB3 H 1 2.08 0.03 . 2 . . . . . . . . 4884 1 575 . 1 1 64 64 GLU HB2 H 1 2.27 0.03 . 2 . . . . . . . . 4884 1 576 . 1 1 64 64 GLU CG C 13 36.35 0.20 . 1 . . . . . . . . 4884 1 577 . 1 1 64 64 GLU HG3 H 1 2.08 0.03 . 2 . . . . . . . . 4884 1 578 . 1 1 64 64 GLU HG2 H 1 2.27 0.03 . 2 . . . . . . . . 4884 1 579 . 1 1 65 65 HIS N N 15 118.63 0.20 . 1 . . . . . . . . 4884 1 580 . 1 1 65 65 HIS H H 1 8.79 0.03 . 1 . . . . . . . . 4884 1 581 . 1 1 65 65 HIS CA C 13 59.33 0.20 . 1 . . . . . . . . 4884 1 582 . 1 1 65 65 HIS HA H 1 4.29 0.03 . 1 . . . . . . . . 4884 1 583 . 1 1 65 65 HIS CB C 13 29.10 0.20 . 1 . . . . . . . . 4884 1 584 . 1 1 65 65 HIS HB3 H 1 3.29 0.03 . 2 . . . . . . . . 4884 1 585 . 1 1 65 65 HIS HB2 H 1 3.40 0.03 . 2 . . . . . . . . 4884 1 586 . 1 1 66 66 ASP N N 15 122.20 0.20 . 1 . . . . . . . . 4884 1 587 . 1 1 66 66 ASP H H 1 8.83 0.03 . 1 . . . . . . . . 4884 1 588 . 1 1 66 66 ASP CA C 13 58.02 0.20 . 1 . . . . . . . . 4884 1 589 . 1 1 66 66 ASP HA H 1 4.51 0.03 . 1 . . . . . . . . 4884 1 590 . 1 1 66 66 ASP CB C 13 41.04 0.20 . 1 . . . . . . . . 4884 1 591 . 1 1 66 66 ASP HB3 H 1 2.52 0.03 . 1 . . . . . . . . 4884 1 592 . 1 1 66 66 ASP HB2 H 1 3.32 0.03 . 1 . . . . . . . . 4884 1 593 . 1 1 67 67 PHE N N 15 124.59 0.20 . 1 . . . . . . . . 4884 1 594 . 1 1 67 67 PHE H H 1 9.29 0.03 . 1 . . . . . . . . 4884 1 595 . 1 1 67 67 PHE CA C 13 61.14 0.20 . 1 . . . . . . . . 4884 1 596 . 1 1 67 67 PHE HA H 1 3.81 0.03 . 1 . . . . . . . . 4884 1 597 . 1 1 67 67 PHE CB C 13 39.85 0.20 . 1 . . . . . . . . 4884 1 598 . 1 1 67 67 PHE HB3 H 1 2.88 0.03 . 1 . . . . . . . . 4884 1 599 . 1 1 67 67 PHE HB2 H 1 3.12 0.03 . 1 . . . . . . . . 4884 1 600 . 1 1 67 67 PHE CD1 C 13 131.32 0.20 . 1 . . . . . . . . 4884 1 601 . 1 1 67 67 PHE HD1 H 1 6.75 0.03 . 1 . . . . . . . . 4884 1 602 . 1 1 67 67 PHE CD2 C 13 131.32 0.20 . 1 . . . . . . . . 4884 1 603 . 1 1 67 67 PHE HD2 H 1 6.75 0.03 . 1 . . . . . . . . 4884 1 604 . 1 1 67 67 PHE HE1 H 1 7.17 0.03 . 1 . . . . . . . . 4884 1 605 . 1 1 67 67 PHE HE2 H 1 7.17 0.03 . 1 . . . . . . . . 4884 1 606 . 1 1 68 68 GLN N N 15 117.99 0.20 . 1 . . . . . . . . 4884 1 607 . 1 1 68 68 GLN H H 1 8.10 0.03 . 1 . . . . . . . . 4884 1 608 . 1 1 68 68 GLN CA C 13 58.22 0.20 . 1 . . . . . . . . 4884 1 609 . 1 1 68 68 GLN HA H 1 3.69 0.03 . 1 . . . . . . . . 4884 1 610 . 1 1 68 68 GLN CB C 13 27.72 0.20 . 1 . . . . . . . . 4884 1 611 . 1 1 68 68 GLN HB3 H 1 1.95 0.03 . 2 . . . . . . . . 4884 1 612 . 1 1 68 68 GLN HB2 H 1 2.08 0.03 . 2 . . . . . . . . 4884 1 613 . 1 1 68 68 GLN CG C 13 33.92 0.20 . 1 . . . . . . . . 4884 1 614 . 1 1 68 68 GLN HG3 H 1 2.58 0.03 . 2 . . . . . . . . 4884 1 615 . 1 1 68 68 GLN HG2 H 1 2.35 0.03 . 2 . . . . . . . . 4884 1 616 . 1 1 69 69 MET N N 15 118.03 0.20 . 1 . . . . . . . . 4884 1 617 . 1 1 69 69 MET H H 1 7.30 0.03 . 1 . . . . . . . . 4884 1 618 . 1 1 69 69 MET CA C 13 56.63 0.20 . 1 . . . . . . . . 4884 1 619 . 1 1 69 69 MET HA H 1 4.05 0.03 . 1 . . . . . . . . 4884 1 620 . 1 1 69 69 MET CB C 13 32.70 0.20 . 1 . . . . . . . . 4884 1 621 . 1 1 69 69 MET HB2 H 1 1.93 0.03 . 1 . . . . . . . . 4884 1 622 . 1 1 69 69 MET HB3 H 1 1.93 0.03 . 1 . . . . . . . . 4884 1 623 . 1 1 69 69 MET CG C 13 31.48 0.20 . 1 . . . . . . . . 4884 1 624 . 1 1 69 69 MET HG3 H 1 2.25 0.03 . 2 . . . . . . . . 4884 1 625 . 1 1 69 69 MET HG2 H 1 2.44 0.03 . 2 . . . . . . . . 4884 1 626 . 1 1 70 70 LEU N N 15 120.40 0.20 . 1 . . . . . . . . 4884 1 627 . 1 1 70 70 LEU H H 1 7.32 0.03 . 1 . . . . . . . . 4884 1 628 . 1 1 70 70 LEU CA C 13 56.23 0.20 . 1 . . . . . . . . 4884 1 629 . 1 1 70 70 LEU HA H 1 3.65 0.03 . 1 . . . . . . . . 4884 1 630 . 1 1 70 70 LEU CB C 13 41.38 0.20 . 1 . . . . . . . . 4884 1 631 . 1 1 70 70 LEU HB3 H 1 -0.10 0.03 . 1 . . . . . . . . 4884 1 632 . 1 1 70 70 LEU HB2 H 1 0.60 0.03 . 1 . . . . . . . . 4884 1 633 . 1 1 70 70 LEU CG C 13 26.09 0.20 . 4 . . . . . . . . 4884 1 634 . 1 1 70 70 LEU HG H 1 1.22 0.03 . 4 . . . . . . . . 4884 1 635 . 1 1 70 70 LEU CD1 C 13 24.62 0.20 . 4 . . . . . . . . 4884 1 636 . 1 1 70 70 LEU HD11 H 1 0.05 0.03 . 4 . . . . . . . . 4884 1 637 . 1 1 70 70 LEU HD12 H 1 0.05 0.03 . 4 . . . . . . . . 4884 1 638 . 1 1 70 70 LEU HD13 H 1 0.05 0.03 . 4 . . . . . . . . 4884 1 639 . 1 1 70 70 LEU CD2 C 13 21.67 0.20 . 4 . . . . . . . . 4884 1 640 . 1 1 70 70 LEU HD21 H 1 0.37 0.03 . 4 . . . . . . . . 4884 1 641 . 1 1 70 70 LEU HD22 H 1 0.37 0.03 . 4 . . . . . . . . 4884 1 642 . 1 1 70 70 LEU HD23 H 1 0.37 0.03 . 4 . . . . . . . . 4884 1 643 . 1 1 71 71 PHE N N 15 117.94 0.20 . 1 . . . . . . . . 4884 1 644 . 1 1 71 71 PHE H H 1 7.12 0.03 . 1 . . . . . . . . 4884 1 645 . 1 1 71 71 PHE CA C 13 56.64 0.20 . 1 . . . . . . . . 4884 1 646 . 1 1 71 71 PHE HA H 1 4.32 0.03 . 1 . . . . . . . . 4884 1 647 . 1 1 71 71 PHE CB C 13 39.44 0.20 . 1 . . . . . . . . 4884 1 648 . 1 1 71 71 PHE HB3 H 1 2.62 0.03 . 1 . . . . . . . . 4884 1 649 . 1 1 71 71 PHE HB2 H 1 1.93 0.03 . 1 . . . . . . . . 4884 1 650 . 1 1 71 71 PHE CD1 C 13 129.60 0.20 . 1 . . . . . . . . 4884 1 651 . 1 1 71 71 PHE HD1 H 1 6.60 0.03 . 1 . . . . . . . . 4884 1 652 . 1 1 71 71 PHE CD2 C 13 129.60 0.20 . 1 . . . . . . . . 4884 1 653 . 1 1 71 71 PHE HD2 H 1 6.60 0.03 . 1 . . . . . . . . 4884 1 654 . 1 1 72 72 ALA N N 15 126.52 0.20 . 1 . . . . . . . . 4884 1 655 . 1 1 72 72 ALA H H 1 7.36 0.03 . 1 . . . . . . . . 4884 1 656 . 1 1 72 72 ALA CA C 13 50.88 0.20 . 1 . . . . . . . . 4884 1 657 . 1 1 72 72 ALA HA H 1 4.35 0.03 . 1 . . . . . . . . 4884 1 658 . 1 1 72 72 ALA CB C 13 18.48 0.20 . 1 . . . . . . . . 4884 1 659 . 1 1 72 72 ALA HB1 H 1 1.20 0.03 . 1 . . . . . . . . 4884 1 660 . 1 1 72 72 ALA HB2 H 1 1.20 0.03 . 1 . . . . . . . . 4884 1 661 . 1 1 72 72 ALA HB3 H 1 1.20 0.03 . 1 . . . . . . . . 4884 1 662 . 1 1 73 73 PRO CA C 13 62.95 0.20 . 1 . . . . . . . . 4884 1 663 . 1 1 73 73 PRO HA H 1 4.22 0.03 . 1 . . . . . . . . 4884 1 664 . 1 1 73 73 PRO CB C 13 31.80 0.20 . 1 . . . . . . . . 4884 1 665 . 1 1 73 73 PRO HB3 H 1 1.49 0.03 . 2 . . . . . . . . 4884 1 666 . 1 1 73 73 PRO HB2 H 1 1.98 0.03 . 2 . . . . . . . . 4884 1 667 . 1 1 73 73 PRO CG C 13 27.07 0.20 . 1 . . . . . . . . 4884 1 668 . 1 1 73 73 PRO HG2 H 1 1.81 0.03 . 1 . . . . . . . . 4884 1 669 . 1 1 73 73 PRO HG3 H 1 1.81 0.03 . 1 . . . . . . . . 4884 1 670 . 1 1 73 73 PRO CD C 13 50.18 0.20 . 1 . . . . . . . . 4884 1 671 . 1 1 73 73 PRO HD3 H 1 3.48 0.03 . 2 . . . . . . . . 4884 1 672 . 1 1 73 73 PRO HD2 H 1 3.45 0.03 . 2 . . . . . . . . 4884 1 673 . 1 1 74 74 CYS N N 15 121.33 0.20 . 1 . . . . . . . . 4884 1 674 . 1 1 74 74 CYS H H 1 8.03 0.03 . 1 . . . . . . . . 4884 1 675 . 1 1 74 74 CYS CA C 13 57.80 0.20 . 1 . . . . . . . . 4884 1 676 . 1 1 74 74 CYS HA H 1 4.41 0.03 . 1 . . . . . . . . 4884 1 677 . 1 1 74 74 CYS CB C 13 27.99 0.20 . 1 . . . . . . . . 4884 1 678 . 1 1 74 74 CYS HB2 H 1 2.78 0.03 . 1 . . . . . . . . 4884 1 679 . 1 1 74 74 CYS HB3 H 1 2.78 0.03 . 1 . . . . . . . . 4884 1 stop_ save_