data_5203 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5203 _Entry.Title ; 1H, 13C, 15N chemical shift assignments for cysteine-rich domain of KSR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-11-06 _Entry.Accession_date 2001-11-06 _Entry.Last_release_date 2002-05-07 _Entry.Original_release_date 2002-05-07 _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 Ming Zhou . . . 5203 2 David Horita . A. . 5203 3 David Waugh . S. . 5203 4 R. Byrd . A. . 5203 5 Deborah Morrison . K. . 5203 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5203 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 270 5203 '13C chemical shifts' 138 5203 '15N chemical shifts' 44 5203 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 . . 2002-05-07 2001-11-06 original author . 5203 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5203 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21646529 _Citation.DOI . _Citation.PubMed_ID 11786023 _Citation.Full_citation . _Citation.Title ; Solution Structure and Functional Analysis of the Cysteine-rich C1 Domain of Kinase Suppressor of Ras (KSR) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 315 _Citation.Journal_issue 3 _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 435 _Citation.Page_last 446 _Citation.Year 2002 _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 Ming Zhou . . . 5203 1 2 David Horita . A. . 5203 1 3 David Waugh . S. . 5203 1 4 R. Byrd . A. . 5203 1 5 Deborah Morrison . K. . 5203 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'kinase suppressor of Ras' 5203 1 KSR 5203 1 'cysteine-rich domain' 5203 1 'zinc-binding protein' 5203 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_KSR _Assembly.Sf_category assembly _Assembly.Sf_framecode system_KSR _Assembly.Entry_ID 5203 _Assembly.ID 1 _Assembly.Name 'cysteine-rich domain of KSR' _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 'other bound or 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 5203 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 'cysteine-rich C1 domain of KSR' 1 $KSR . . . native . . . . . 5203 1 2 'Zinc(II) ion, I' 2 $ZN . . . native . . . . . 5203 1 3 'Zinc(II) ion, II' 2 $ZN . . . native . . . . . 5203 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 disulfide single . 1 . 1 HIS 5 5 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5203 1 2 disulfide single . 1 . 1 CYS 30 30 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5203 1 3 disulfide single . 1 . 1 CYS 33 33 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5203 1 4 disulfide single . 1 . 1 CYS 48 48 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5203 1 5 disulfide single . 1 . 1 CYS 17 17 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5203 1 6 disulfide single . 1 . 1 CYS 20 20 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5203 1 7 disulfide single . 1 . 1 HIS 38 38 ND1 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5203 1 8 disulfide single . 1 . 1 CYS 41 41 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5203 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 yes PDB 1KBE . . . . . . 5203 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cysteine-rich domain of KSR' system 5203 1 KSR abbreviation 5203 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'facilitate the KSR protein scaffold function' 5203 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KSR _Entity.Sf_category entity _Entity.Sf_framecode KSR _Entity.Entry_ID 5203 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Kinase suppressor of Ras' _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 ; GSVTHRFSTKSWLSQVCNVC QKSMIFGVKCKHCRLKCHNK CTKEAPACR ; _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 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound or 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 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 Q61097 . 'Kinase suppressor of Ras 1 (mKSR1) (Protein Hb)' . . . . . 97.96 873 100.00 100.00 7.87e-24 . . . . 5203 1 . . REF NP_038599 . 'kinase suppressor of ras [Mus musculus]' . . . . . 97.96 873 100.00 100.00 7.87e-24 . . . . 5203 1 . . GenBank EDL15602 . 'kinase suppressor of ras 1, isoform CRA_b [Mus musculus]' . . . . . 53.06 521 100.00 100.00 1.44e-09 . . . . 5203 1 . . GenBank EDL15601 . 'kinase suppressor of ras 1, isoform CRA_a [Mus musculus]' . . . . . 97.96 406 100.00 100.00 4.58e-23 . . . . 5203 1 . . GenBank ABK42251 . 'Ksr1 [synthetic construct]' . . . . . 97.96 873 100.00 100.00 7.87e-24 . . . . 5203 1 . . GenBank AAI68386 . 'Kinase suppressor of ras 1 [synthetic construct]' . . . . . 97.96 873 100.00 100.00 7.87e-24 . . . . 5203 1 . . GenBank AAC52382 . 'protein kinase related to Raf protein kinases; Method: conceptual translation supplied by author' . . . . . 97.96 873 100.00 100.00 7.87e-24 . . . . 5203 1 . . EMBL CAI24047 . 'kinase suppressor of ras 1 [Mus musculus]' . . . . . 97.96 873 100.00 100.00 7.87e-24 . . . . 5203 1 . . EMBL CAI24046 . 'kinase suppressor of ras 1 [Mus musculus]' . . . . . 97.96 637 100.00 100.00 3.09e-23 . . . . 5203 1 . . EMBL CAA57288 . 'hb [Mus musculus]' . . . . . 97.96 426 100.00 100.00 8.63e-22 . . . . 5203 1 . . DBJ BAE23398 . 'unnamed protein product [Mus musculus]' . . . . . 97.96 782 100.00 100.00 2.41e-23 . . . . 5203 1 . . PDB 1KBF . 'Solution Structure Of The Cysteine-Rich C1 Domain Of Kinase Suppressor Of Ras' . . . . . 97.96 49 100.00 100.00 1.56e-19 . . . . 5203 1 . . PDB 1KBE . 'Solution Structure Of The Cysteine-Rich C1 Domain Of Kinase Suppressor Of Ras' . . . . . 97.96 49 100.00 100.00 1.56e-19 . . . . 5203 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Kinase suppressor of Ras' common 5203 1 KSR abbreviation 5203 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 1 330 GLY . 5203 1 2 331 SER . 5203 1 3 332 VAL . 5203 1 4 333 THR . 5203 1 5 334 HIS . 5203 1 6 335 ARG . 5203 1 7 336 PHE . 5203 1 8 337 SER . 5203 1 9 338 THR . 5203 1 10 339 LYS . 5203 1 11 340 SER . 5203 1 12 341 TRP . 5203 1 13 342 LEU . 5203 1 14 343 SER . 5203 1 15 344 GLN . 5203 1 16 345 VAL . 5203 1 17 346 CYS . 5203 1 18 347 ASN . 5203 1 19 348 VAL . 5203 1 20 349 CYS . 5203 1 21 350 GLN . 5203 1 22 351 LYS . 5203 1 23 352 SER . 5203 1 24 353 MET . 5203 1 25 354 ILE . 5203 1 26 355 PHE . 5203 1 27 356 GLY . 5203 1 28 357 VAL . 5203 1 29 358 LYS . 5203 1 30 359 CYS . 5203 1 31 360 LYS . 5203 1 32 361 HIS . 5203 1 33 362 CYS . 5203 1 34 363 ARG . 5203 1 35 364 LEU . 5203 1 36 365 LYS . 5203 1 37 366 CYS . 5203 1 38 367 HIS . 5203 1 39 368 ASN . 5203 1 40 369 LYS . 5203 1 41 370 CYS . 5203 1 42 371 THR . 5203 1 43 372 LYS . 5203 1 44 373 GLU . 5203 1 45 374 ALA . 5203 1 46 375 PRO . 5203 1 47 376 ALA . 5203 1 48 377 CYS . 5203 1 49 378 ARG . 5203 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 5203 1 . SER 2 2 5203 1 . VAL 3 3 5203 1 . THR 4 4 5203 1 . HIS 5 5 5203 1 . ARG 6 6 5203 1 . PHE 7 7 5203 1 . SER 8 8 5203 1 . THR 9 9 5203 1 . LYS 10 10 5203 1 . SER 11 11 5203 1 . TRP 12 12 5203 1 . LEU 13 13 5203 1 . SER 14 14 5203 1 . GLN 15 15 5203 1 . VAL 16 16 5203 1 . CYS 17 17 5203 1 . ASN 18 18 5203 1 . VAL 19 19 5203 1 . CYS 20 20 5203 1 . GLN 21 21 5203 1 . LYS 22 22 5203 1 . SER 23 23 5203 1 . MET 24 24 5203 1 . ILE 25 25 5203 1 . PHE 26 26 5203 1 . GLY 27 27 5203 1 . VAL 28 28 5203 1 . LYS 29 29 5203 1 . CYS 30 30 5203 1 . LYS 31 31 5203 1 . HIS 32 32 5203 1 . CYS 33 33 5203 1 . ARG 34 34 5203 1 . LEU 35 35 5203 1 . LYS 36 36 5203 1 . CYS 37 37 5203 1 . HIS 38 38 5203 1 . ASN 39 39 5203 1 . LYS 40 40 5203 1 . CYS 41 41 5203 1 . THR 42 42 5203 1 . LYS 43 43 5203 1 . GLU 44 44 5203 1 . ALA 45 45 5203 1 . PRO 46 46 5203 1 . ALA 47 47 5203 1 . CYS 48 48 5203 1 . ARG 49 49 5203 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5203 _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 . 5203 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 5203 _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 $KSR . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5203 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 5203 _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 $KSR . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5203 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 5203 _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 Mon Jun 13 14:00:03 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 5203 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5203 ZN [Zn++] SMILES CACTVS 3.341 5203 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5203 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5203 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5203 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5203 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 5203 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5203 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 . 5203 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5203 _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 'Kinase suppressor of Ras' '[U-15N; U-13C]' . . 1 $KSR . . 1.0 . . mM . . . . 5203 1 2 'ZINC (II) ION' . . . 2 $ZN . . 2.0 . . mM . . . . 5203 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5203 _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 6.5 0.1 n/a 5203 1 temperature 298 1 K 5203 1 stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Software.Sf_category software _Software.Sf_framecode Ansig _Software.Entry_ID 5203 _Software.ID 1 _Software.Name Ansig _Software.Version 3.3 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5203 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5203 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5203 _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_1 Varian UnityPlus . 500 . . . 5203 1 2 NMR_spectrometer_2 Varian UnityPlus . 600 . . . 5203 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 5203 _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 HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5203 1 2 NOESY-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5203 1 3 CBCACONH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5203 1 4 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5203 1 5 TOCSY-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5203 1 6 3dCN-NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5203 1 7 'HCCH TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5203 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 5203 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 1 _NMR_spec_expt.Software_label $Ansig _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 5203 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name NOESY-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 1 _NMR_spec_expt.Software_label $Ansig _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 5203 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCACONH _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 1 _NMR_spec_expt.Software_label $Ansig _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 5203 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCACB _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 1 _NMR_spec_expt.Software_label $Ansig _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 5203 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name TOCSY-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 1 _NMR_spec_expt.Software_label $Ansig _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 5203 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 3dCN-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 1 _NMR_spec_expt.Software_label $Ansig _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 5203 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '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 . _NMR_spec_expt.NMR_spectrometer_label . _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 1 _NMR_spec_expt.Software_label $Ansig _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 5203 _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 5203 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5203 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5203 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_shift_set _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set _Assigned_chem_shift_list.Entry_ID 5203 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _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 . 5203 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 2 2 SER CA C 13 57.64 0.03 . 1 . . . . 331 . . . 5203 1 2 . 1 1 2 2 SER HA H 1 4.423 0.008 . 1 . . . . 331 . . . 5203 1 3 . 1 1 2 2 SER CB C 13 62.71 0.09 . 1 . . . . 331 . . . 5203 1 4 . 1 1 2 2 SER HB2 H 1 3.786 0.003 . 1 . . . . 331 . . . 5203 1 5 . 1 1 2 2 SER HB3 H 1 3.786 0.003 . 1 . . . . 331 . . . 5203 1 6 . 1 1 3 3 VAL N N 15 125.32 0.23 . 1 . . . . 332 . . . 5203 1 7 . 1 1 3 3 VAL H H 1 8.237 0.005 . 1 . . . . 332 . . . 5203 1 8 . 1 1 3 3 VAL CA C 13 61.96 0.04 . 1 . . . . 332 . . . 5203 1 9 . 1 1 3 3 VAL HA H 1 4.261 0.020 . 1 . . . . 332 . . . 5203 1 10 . 1 1 3 3 VAL CB C 13 32.41 0.21 . 1 . . . . 332 . . . 5203 1 11 . 1 1 3 3 VAL HB H 1 2.106 0.017 . 1 . . . . 332 . . . 5203 1 12 . 1 1 3 3 VAL CG1 C 13 21.16 0.05 . 1 . . . . 332 . . . 5203 1 13 . 1 1 3 3 VAL HG11 H 1 0.914 0.006 . 1 . . . . 332 . . . 5203 1 14 . 1 1 3 3 VAL HG12 H 1 0.914 0.006 . 1 . . . . 332 . . . 5203 1 15 . 1 1 3 3 VAL HG13 H 1 0.914 0.006 . 1 . . . . 332 . . . 5203 1 16 . 1 1 3 3 VAL CG2 C 13 20.05 0.08 . 1 . . . . 332 . . . 5203 1 17 . 1 1 3 3 VAL HG21 H 1 0.924 0.007 . 1 . . . . 332 . . . 5203 1 18 . 1 1 3 3 VAL HG22 H 1 0.924 0.007 . 1 . . . . 332 . . . 5203 1 19 . 1 1 3 3 VAL HG23 H 1 0.924 0.007 . 1 . . . . 332 . . . 5203 1 20 . 1 1 4 4 THR N N 15 116.46 0.13 . 1 . . . . 333 . . . 5203 1 21 . 1 1 4 4 THR H H 1 8.086 0.003 . 1 . . . . 333 . . . 5203 1 22 . 1 1 4 4 THR CA C 13 60.03 0.09 . 1 . . . . 333 . . . 5203 1 23 . 1 1 4 4 THR HA H 1 4.457 0.027 . 1 . . . . 333 . . . 5203 1 24 . 1 1 4 4 THR CB C 13 70.10 0.07 . 1 . . . . 333 . . . 5203 1 25 . 1 1 4 4 THR HB H 1 4.232 0.010 . 1 . . . . 333 . . . 5203 1 26 . 1 1 4 4 THR CG2 C 13 20.96 0.23 . 1 . . . . 333 . . . 5203 1 27 . 1 1 4 4 THR HG21 H 1 1.314 0.008 . 1 . . . . 333 . . . 5203 1 28 . 1 1 4 4 THR HG22 H 1 1.314 0.008 . 1 . . . . 333 . . . 5203 1 29 . 1 1 4 4 THR HG23 H 1 1.314 0.008 . 1 . . . . 333 . . . 5203 1 30 . 1 1 5 5 HIS N N 15 119.20 0.13 . 1 . . . . 334 . . . 5203 1 31 . 1 1 5 5 HIS H H 1 7.946 0.015 . 1 . . . . 334 . . . 5203 1 32 . 1 1 5 5 HIS CA C 13 56.24 0.12 . 1 . . . . 334 . . . 5203 1 33 . 1 1 5 5 HIS HA H 1 5.066 0.006 . 1 . . . . 334 . . . 5203 1 34 . 1 1 5 5 HIS CB C 13 30.78 0.24 . 1 . . . . 334 . . . 5203 1 35 . 1 1 5 5 HIS HB2 H 1 2.160 0.034 . 2 . . . . 334 . . . 5203 1 36 . 1 1 5 5 HIS HB3 H 1 2.122 0.023 . 2 . . . . 334 . . . 5203 1 37 . 1 1 5 5 HIS HD2 H 1 7.451 0.000 . 1 . . . . 334 . . . 5203 1 38 . 1 1 6 6 ARG N N 15 124.36 0.17 . 1 . . . . 335 . . . 5203 1 39 . 1 1 6 6 ARG H H 1 8.674 0.016 . 1 . . . . 335 . . . 5203 1 40 . 1 1 6 6 ARG CA C 13 53.56 0.15 . 1 . . . . 335 . . . 5203 1 41 . 1 1 6 6 ARG HA H 1 4.696 0.010 . 1 . . . . 335 . . . 5203 1 42 . 1 1 6 6 ARG CB C 13 30.70 0.08 . 1 . . . . 335 . . . 5203 1 43 . 1 1 6 6 ARG HB2 H 1 1.758 0.025 . 2 . . . . 335 . . . 5203 1 44 . 1 1 6 6 ARG HB3 H 1 1.680 0.013 . 2 . . . . 335 . . . 5203 1 45 . 1 1 6 6 ARG CD C 13 42.91 0.00 . 1 . . . . 335 . . . 5203 1 46 . 1 1 6 6 ARG HD2 H 1 3.245 0.010 . 2 . . . . 335 . . . 5203 1 47 . 1 1 7 7 PHE N N 15 122.51 0.14 . 1 . . . . 336 . . . 5203 1 48 . 1 1 7 7 PHE H H 1 8.857 0.018 . 1 . . . . 336 . . . 5203 1 49 . 1 1 7 7 PHE CA C 13 58.58 0.06 . 1 . . . . 336 . . . 5203 1 50 . 1 1 7 7 PHE HA H 1 5.118 0.005 . 1 . . . . 336 . . . 5203 1 51 . 1 1 7 7 PHE CB C 13 40.18 0.10 . 1 . . . . 336 . . . 5203 1 52 . 1 1 7 7 PHE HB2 H 1 3.045 0.018 . 2 . . . . 336 . . . 5203 1 53 . 1 1 7 7 PHE HB3 H 1 2.898 0.021 . 2 . . . . 336 . . . 5203 1 54 . 1 1 8 8 SER N N 15 114.77 0.13 . 1 . . . . 337 . . . 5203 1 55 . 1 1 8 8 SER H H 1 8.661 0.011 . 1 . . . . 337 . . . 5203 1 56 . 1 1 8 8 SER CA C 13 56.97 0.10 . 1 . . . . 337 . . . 5203 1 57 . 1 1 8 8 SER HA H 1 4.990 0.002 . 1 . . . . 337 . . . 5203 1 58 . 1 1 8 8 SER CB C 13 65.47 0.02 . 1 . . . . 337 . . . 5203 1 59 . 1 1 8 8 SER HB2 H 1 4.054 0.013 . 2 . . . . 337 . . . 5203 1 60 . 1 1 8 8 SER HB3 H 1 3.960 0.023 . 2 . . . . 337 . . . 5203 1 61 . 1 1 9 9 THR N N 15 116.91 0.15 . 1 . . . . 338 . . . 5203 1 62 . 1 1 9 9 THR H H 1 8.646 0.006 . 1 . . . . 338 . . . 5203 1 63 . 1 1 9 9 THR CA C 13 62.60 0.17 . 1 . . . . 338 . . . 5203 1 64 . 1 1 9 9 THR HA H 1 4.668 0.013 . 1 . . . . 338 . . . 5203 1 65 . 1 1 9 9 THR CB C 13 69.56 0.06 . 1 . . . . 338 . . . 5203 1 66 . 1 1 9 9 THR HB H 1 4.173 0.007 . 1 . . . . 338 . . . 5203 1 67 . 1 1 9 9 THR CG2 C 13 22.03 0.10 . 1 . . . . 338 . . . 5203 1 68 . 1 1 9 9 THR HG21 H 1 1.292 0.009 . 1 . . . . 338 . . . 5203 1 69 . 1 1 9 9 THR HG22 H 1 1.292 0.009 . 1 . . . . 338 . . . 5203 1 70 . 1 1 9 9 THR HG23 H 1 1.292 0.009 . 1 . . . . 338 . . . 5203 1 71 . 1 1 10 10 LYS N N 15 124.27 0.16 . 1 . . . . 339 . . . 5203 1 72 . 1 1 10 10 LYS H H 1 8.578 0.008 . 1 . . . . 339 . . . 5203 1 73 . 1 1 10 10 LYS CA C 13 54.26 0.08 . 1 . . . . 339 . . . 5203 1 74 . 1 1 10 10 LYS HA H 1 4.308 0.007 . 1 . . . . 339 . . . 5203 1 75 . 1 1 10 10 LYS CB C 13 35.46 0.19 . 1 . . . . 339 . . . 5203 1 76 . 1 1 10 10 LYS HB2 H 1 0.835 0.015 . 2 . . . . 339 . . . 5203 1 77 . 1 1 10 10 LYS HB3 H 1 0.671 0.027 . 2 . . . . 339 . . . 5203 1 78 . 1 1 10 10 LYS CG C 13 24.18 0.25 . 1 . . . . 339 . . . 5203 1 79 . 1 1 10 10 LYS HG2 H 1 0.842 0.020 . 2 . . . . 339 . . . 5203 1 80 . 1 1 10 10 LYS HG3 H 1 0.769 0.031 . 2 . . . . 339 . . . 5203 1 81 . 1 1 10 10 LYS CD C 13 28.14 0.13 . 1 . . . . 339 . . . 5203 1 82 . 1 1 10 10 LYS CE C 13 41.80 0.03 . 1 . . . . 339 . . . 5203 1 83 . 1 1 10 10 LYS HD2 H 1 1.532 0.011 . 1 . . . . 339 . . . 5203 1 84 . 1 1 10 10 LYS HE2 H 1 2.755 0.009 . 1 . . . . 339 . . . 5203 1 85 . 1 1 11 11 SER CA C 13 56.07 0.10 . 1 . . . . 340 . . . 5203 1 86 . 1 1 11 11 SER HA H 1 5.139 0.011 . 1 . . . . 340 . . . 5203 1 87 . 1 1 11 11 SER CB C 13 65.49 0.04 . 1 . . . . 340 . . . 5203 1 88 . 1 1 11 11 SER HB2 H 1 3.786 0.009 . 1 . . . . 340 . . . 5203 1 89 . 1 1 12 12 TRP N N 15 119.79 0.10 . 1 . . . . 341 . . . 5203 1 90 . 1 1 12 12 TRP H H 1 8.783 0.012 . 1 . . . . 341 . . . 5203 1 91 . 1 1 12 12 TRP CA C 13 57.25 0.02 . 1 . . . . 341 . . . 5203 1 92 . 1 1 12 12 TRP HA H 1 4.893 0.006 . 1 . . . . 341 . . . 5203 1 93 . 1 1 12 12 TRP CB C 13 33.99 0.15 . 1 . . . . 341 . . . 5203 1 94 . 1 1 12 12 TRP HB2 H 1 3.285 0.013 . 2 . . . . 341 . . . 5203 1 95 . 1 1 12 12 TRP HB3 H 1 2.813 0.015 . 2 . . . . 341 . . . 5203 1 96 . 1 1 13 13 LEU N N 15 120.44 0.17 . 1 . . . . 342 . . . 5203 1 97 . 1 1 13 13 LEU H H 1 8.605 0.004 . 1 . . . . 342 . . . 5203 1 98 . 1 1 13 13 LEU CA C 13 56.91 0.02 . 1 . . . . 342 . . . 5203 1 99 . 1 1 13 13 LEU HA H 1 4.450 0.016 . 1 . . . . 342 . . . 5203 1 100 . 1 1 13 13 LEU CB C 13 41.96 0.12 . 1 . . . . 342 . . . 5203 1 101 . 1 1 13 13 LEU HB2 H 1 1.798 0.016 . 2 . . . . 342 . . . 5203 1 102 . 1 1 13 13 LEU HB3 H 1 1.698 0.006 . 2 . . . . 342 . . . 5203 1 103 . 1 1 13 13 LEU CD1 C 13 24.23 0.06 . 1 . . . . 342 . . . 5203 1 104 . 1 1 13 13 LEU HD11 H 1 1.034 0.007 . 1 . . . . 342 . . . 5203 1 105 . 1 1 13 13 LEU HD12 H 1 1.034 0.007 . 1 . . . . 342 . . . 5203 1 106 . 1 1 13 13 LEU HD13 H 1 1.034 0.007 . 1 . . . . 342 . . . 5203 1 107 . 1 1 13 13 LEU CD2 C 13 23.51 0.04 . 1 . . . . 342 . . . 5203 1 108 . 1 1 13 13 LEU HD21 H 1 1.002 0.006 . 1 . . . . 342 . . . 5203 1 109 . 1 1 13 13 LEU HD22 H 1 1.002 0.006 . 1 . . . . 342 . . . 5203 1 110 . 1 1 13 13 LEU HD23 H 1 1.002 0.006 . 1 . . . . 342 . . . 5203 1 111 . 1 1 14 14 SER N N 15 108.90 0.13 . 1 . . . . 343 . . . 5203 1 112 . 1 1 14 14 SER H H 1 7.824 0.009 . 1 . . . . 343 . . . 5203 1 113 . 1 1 14 14 SER CA C 13 57.80 0.09 . 1 . . . . 343 . . . 5203 1 114 . 1 1 14 14 SER HA H 1 4.605 0.004 . 1 . . . . 343 . . . 5203 1 115 . 1 1 14 14 SER CB C 13 63.63 0.07 . 1 . . . . 343 . . . 5203 1 116 . 1 1 14 14 SER HB2 H 1 3.867 0.012 . 1 . . . . 343 . . . 5203 1 117 . 1 1 15 15 GLN N N 15 120.05 0.10 . 1 . . . . 344 . . . 5203 1 118 . 1 1 15 15 GLN H H 1 8.341 0.007 . 1 . . . . 344 . . . 5203 1 119 . 1 1 15 15 GLN CA C 13 53.75 0.03 . 1 . . . . 344 . . . 5203 1 120 . 1 1 15 15 GLN HA H 1 4.325 0.010 . 1 . . . . 344 . . . 5203 1 121 . 1 1 15 15 GLN CB C 13 31.67 0.15 . 1 . . . . 344 . . . 5203 1 122 . 1 1 15 15 GLN HB2 H 1 1.353 0.003 . 2 . . . . 344 . . . 5203 1 123 . 1 1 15 15 GLN HB3 H 1 1.280 0.022 . 2 . . . . 344 . . . 5203 1 124 . 1 1 15 15 GLN CG C 13 33.20 0.05 . 1 . . . . 344 . . . 5203 1 125 . 1 1 15 15 GLN HG2 H 1 1.100 0.019 . 2 . . . . 344 . . . 5203 1 126 . 1 1 15 15 GLN HG3 H 1 0.858 0.032 . 2 . . . . 344 . . . 5203 1 127 . 1 1 16 16 VAL N N 15 120.86 0.17 . 1 . . . . 345 . . . 5203 1 128 . 1 1 16 16 VAL H H 1 8.224 0.006 . 1 . . . . 345 . . . 5203 1 129 . 1 1 16 16 VAL CA C 13 60.87 0.07 . 1 . . . . 345 . . . 5203 1 130 . 1 1 16 16 VAL HA H 1 4.115 0.021 . 1 . . . . 345 . . . 5203 1 131 . 1 1 16 16 VAL CB C 13 33.86 0.15 . 1 . . . . 345 . . . 5203 1 132 . 1 1 16 16 VAL HB H 1 1.697 0.006 . 1 . . . . 345 . . . 5203 1 133 . 1 1 16 16 VAL HG11 H 1 0.763 0.014 . 1 . . . . 345 . . . 5203 1 134 . 1 1 16 16 VAL HG12 H 1 0.763 0.014 . 1 . . . . 345 . . . 5203 1 135 . 1 1 16 16 VAL HG13 H 1 0.763 0.014 . 1 . . . . 345 . . . 5203 1 136 . 1 1 16 16 VAL HG21 H 1 0.706 0.016 . 1 . . . . 345 . . . 5203 1 137 . 1 1 16 16 VAL HG22 H 1 0.706 0.016 . 1 . . . . 345 . . . 5203 1 138 . 1 1 16 16 VAL HG23 H 1 0.706 0.016 . 1 . . . . 345 . . . 5203 1 139 . 1 1 16 16 VAL CG1 C 13 20.69 0.14 . 1 . . . . 345 . . . 5203 1 140 . 1 1 17 17 CYS N N 15 126.09 0.11 . 1 . . . . 346 . . . 5203 1 141 . 1 1 17 17 CYS H H 1 8.291 0.014 . 1 . . . . 346 . . . 5203 1 142 . 1 1 17 17 CYS CA C 13 59.00 0.15 . 1 . . . . 346 . . . 5203 1 143 . 1 1 17 17 CYS HA H 1 3.925 0.017 . 1 . . . . 346 . . . 5203 1 144 . 1 1 17 17 CYS CB C 13 31.68 0.10 . 1 . . . . 346 . . . 5203 1 145 . 1 1 17 17 CYS HB2 H 1 3.383 0.012 . 2 . . . . 346 . . . 5203 1 146 . 1 1 17 17 CYS HB3 H 1 2.443 0.015 . 2 . . . . 346 . . . 5203 1 147 . 1 1 18 18 ASN N N 15 124.87 0.12 . 1 . . . . 347 . . . 5203 1 148 . 1 1 18 18 ASN H H 1 8.846 0.018 . 1 . . . . 347 . . . 5203 1 149 . 1 1 18 18 ASN CA C 13 55.23 0.05 . 1 . . . . 347 . . . 5203 1 150 . 1 1 18 18 ASN HA H 1 4.698 0.026 . 1 . . . . 347 . . . 5203 1 151 . 1 1 18 18 ASN CB C 13 39.68 0.13 . 1 . . . . 347 . . . 5203 1 152 . 1 1 18 18 ASN HB2 H 1 3.152 0.014 . 2 . . . . 347 . . . 5203 1 153 . 1 1 18 18 ASN HB3 H 1 2.797 0.005 . 2 . . . . 347 . . . 5203 1 154 . 1 1 19 19 VAL N N 15 120.08 0.10 . 1 . . . . 348 . . . 5203 1 155 . 1 1 19 19 VAL H H 1 9.260 0.014 . 1 . . . . 348 . . . 5203 1 156 . 1 1 19 19 VAL CA C 13 64.71 0.05 . 1 . . . . 348 . . . 5203 1 157 . 1 1 19 19 VAL HA H 1 4.140 0.009 . 1 . . . . 348 . . . 5203 1 158 . 1 1 19 19 VAL CB C 13 33.24 0.15 . 1 . . . . 348 . . . 5203 1 159 . 1 1 19 19 VAL HB H 1 2.159 0.017 . 1 . . . . 348 . . . 5203 1 160 . 1 1 19 19 VAL CG1 C 13 21.16 0.06 . 1 . . . . 348 . . . 5203 1 161 . 1 1 19 19 VAL HG11 H 1 0.997 0.014 . 1 . . . . 348 . . . 5203 1 162 . 1 1 19 19 VAL HG12 H 1 0.997 0.014 . 1 . . . . 348 . . . 5203 1 163 . 1 1 19 19 VAL HG13 H 1 0.997 0.014 . 1 . . . . 348 . . . 5203 1 164 . 1 1 19 19 VAL CG2 C 13 20.29 0.07 . 1 . . . . 348 . . . 5203 1 165 . 1 1 19 19 VAL HG21 H 1 1.130 0.018 . 1 . . . . 348 . . . 5203 1 166 . 1 1 19 19 VAL HG22 H 1 1.130 0.018 . 1 . . . . 348 . . . 5203 1 167 . 1 1 19 19 VAL HG23 H 1 1.130 0.018 . 1 . . . . 348 . . . 5203 1 168 . 1 1 20 20 CYS N N 15 117.51 0.11 . 1 . . . . 349 . . . 5203 1 169 . 1 1 20 20 CYS H H 1 8.581 0.011 . 1 . . . . 349 . . . 5203 1 170 . 1 1 20 20 CYS CA C 13 58.73 0.03 . 1 . . . . 349 . . . 5203 1 171 . 1 1 20 20 CYS HA H 1 5.008 0.003 . 1 . . . . 349 . . . 5203 1 172 . 1 1 20 20 CYS CB C 13 31.16 0.05 . 1 . . . . 349 . . . 5203 1 173 . 1 1 20 20 CYS HB2 H 1 3.099 0.006 . 2 . . . . 349 . . . 5203 1 174 . 1 1 20 20 CYS HB3 H 1 3.384 0.016 . 2 . . . . 349 . . . 5203 1 175 . 1 1 21 21 GLN N N 15 113.27 0.11 . 1 . . . . 350 . . . 5203 1 176 . 1 1 21 21 GLN H H 1 7.739 0.013 . 1 . . . . 350 . . . 5203 1 177 . 1 1 21 21 GLN CA C 13 57.05 0.11 . 1 . . . . 350 . . . 5203 1 178 . 1 1 21 21 GLN HA H 1 4.230 0.030 . 1 . . . . 350 . . . 5203 1 179 . 1 1 21 21 GLN CB C 13 24.85 0.11 . 1 . . . . 350 . . . 5203 1 180 . 1 1 21 21 GLN CG C 13 33.40 0.00 . 1 . . . . 350 . . . 5203 1 181 . 1 1 21 21 GLN HB2 H 1 2.405 0.018 . 1 . . . . 350 . . . 5203 1 182 . 1 1 21 21 GLN HG2 H 1 2.195 0.005 . 1 . . . . 350 . . . 5203 1 183 . 1 1 22 22 LYS N N 15 117.57 0.13 . 1 . . . . 351 . . . 5203 1 184 . 1 1 22 22 LYS H H 1 8.201 0.012 . 1 . . . . 351 . . . 5203 1 185 . 1 1 22 22 LYS CA C 13 54.45 0.07 . 1 . . . . 351 . . . 5203 1 186 . 1 1 22 22 LYS HA H 1 4.878 0.011 . 1 . . . . 351 . . . 5203 1 187 . 1 1 22 22 LYS CB C 13 34.32 0.08 . 1 . . . . 351 . . . 5203 1 188 . 1 1 22 22 LYS CG C 13 24.87 0.16 . 1 . . . . 351 . . . 5203 1 189 . 1 1 22 22 LYS HG2 H 1 1.714 0.013 . 2 . . . . 351 . . . 5203 1 190 . 1 1 22 22 LYS HG3 H 1 1.579 0.008 . 2 . . . . 351 . . . 5203 1 191 . 1 1 22 22 LYS CE C 13 41.61 0.00 . 1 . . . . 351 . . . 5203 1 192 . 1 1 22 22 LYS HE2 H 1 2.943 0.002 . 2 . . . . 351 . . . 5203 1 193 . 1 1 22 22 LYS HE3 H 1 2.852 0.006 . 2 . . . . 351 . . . 5203 1 194 . 1 1 22 22 LYS HB2 H 1 2.211 0.007 . 1 . . . . 351 . . . 5203 1 195 . 1 1 22 22 LYS HD2 H 1 3.140 0.014 . 1 . . . . 351 . . . 5203 1 196 . 1 1 23 23 SER N N 15 113.86 0.12 . 1 . . . . 352 . . . 5203 1 197 . 1 1 23 23 SER H H 1 8.582 0.009 . 1 . . . . 352 . . . 5203 1 198 . 1 1 23 23 SER CA C 13 59.38 0.09 . 1 . . . . 352 . . . 5203 1 199 . 1 1 23 23 SER HA H 1 4.448 0.011 . 1 . . . . 352 . . . 5203 1 200 . 1 1 23 23 SER CB C 13 63.40 0.05 . 1 . . . . 352 . . . 5203 1 201 . 1 1 23 23 SER HB2 H 1 3.969 0.013 . 1 . . . . 352 . . . 5203 1 202 . 1 1 24 24 MET N N 15 123.77 0.09 . 1 . . . . 353 . . . 5203 1 203 . 1 1 24 24 MET H H 1 8.556 0.010 . 1 . . . . 353 . . . 5203 1 204 . 1 1 24 24 MET CA C 13 54.46 0.05 . 1 . . . . 353 . . . 5203 1 205 . 1 1 24 24 MET HA H 1 4.945 0.021 . 1 . . . . 353 . . . 5203 1 206 . 1 1 24 24 MET CB C 13 36.60 0.07 . 1 . . . . 353 . . . 5203 1 207 . 1 1 24 24 MET HB2 H 1 1.382 0.000 . 2 . . . . 353 . . . 5203 1 208 . 1 1 24 24 MET HB3 H 1 1.337 0.012 . 2 . . . . 353 . . . 5203 1 209 . 1 1 24 24 MET CG C 13 29.98 0.10 . 1 . . . . 353 . . . 5203 1 210 . 1 1 24 24 MET HG2 H 1 1.938 0.006 . 2 . . . . 353 . . . 5203 1 211 . 1 1 24 24 MET HG3 H 1 1.758 0.012 . 2 . . . . 353 . . . 5203 1 212 . 1 1 25 25 ILE N N 15 118.42 0.09 . 1 . . . . 354 . . . 5203 1 213 . 1 1 25 25 ILE H H 1 8.706 0.007 . 1 . . . . 354 . . . 5203 1 214 . 1 1 25 25 ILE CA C 13 61.14 0.08 . 1 . . . . 354 . . . 5203 1 215 . 1 1 25 25 ILE HA H 1 4.859 0.023 . 1 . . . . 354 . . . 5203 1 216 . 1 1 25 25 ILE CB C 13 39.18 0.19 . 1 . . . . 354 . . . 5203 1 217 . 1 1 25 25 ILE HB H 1 2.311 0.006 . 1 . . . . 354 . . . 5203 1 218 . 1 1 25 25 ILE CG1 C 13 26.30 0.06 . 1 . . . . 354 . . . 5203 1 219 . 1 1 25 25 ILE HG12 H 1 1.547 0.016 . 2 . . . . 354 . . . 5203 1 220 . 1 1 25 25 ILE HG13 H 1 1.335 0.007 . 2 . . . . 354 . . . 5203 1 221 . 1 1 25 25 ILE CG2 C 13 17.58 0.07 . 1 . . . . 354 . . . 5203 1 222 . 1 1 25 25 ILE HG21 H 1 0.964 0.016 . 1 . . . . 354 . . . 5203 1 223 . 1 1 25 25 ILE HG22 H 1 0.964 0.016 . 1 . . . . 354 . . . 5203 1 224 . 1 1 25 25 ILE HG23 H 1 0.964 0.016 . 1 . . . . 354 . . . 5203 1 225 . 1 1 25 25 ILE CD1 C 13 13.35 0.06 . 1 . . . . 354 . . . 5203 1 226 . 1 1 25 25 ILE HD11 H 1 1.033 0.007 . 1 . . . . 354 . . . 5203 1 227 . 1 1 25 25 ILE HD12 H 1 1.033 0.007 . 1 . . . . 354 . . . 5203 1 228 . 1 1 25 25 ILE HD13 H 1 1.033 0.007 . 1 . . . . 354 . . . 5203 1 229 . 1 1 26 26 PHE N N 15 119.81 0.13 . 1 . . . . 355 . . . 5203 1 230 . 1 1 26 26 PHE H H 1 7.949 0.010 . 1 . . . . 355 . . . 5203 1 231 . 1 1 26 26 PHE CA C 13 56.68 0.07 . 1 . . . . 355 . . . 5203 1 232 . 1 1 26 26 PHE HA H 1 5.463 0.004 . 1 . . . . 355 . . . 5203 1 233 . 1 1 26 26 PHE CB C 13 41.74 0.09 . 1 . . . . 355 . . . 5203 1 234 . 1 1 26 26 PHE HB2 H 1 3.283 0.014 . 2 . . . . 355 . . . 5203 1 235 . 1 1 26 26 PHE HB3 H 1 3.232 0.018 . 2 . . . . 355 . . . 5203 1 236 . 1 1 27 27 GLY N N 15 112.60 0.12 . 1 . . . . 356 . . . 5203 1 237 . 1 1 27 27 GLY H H 1 8.357 0.009 . 1 . . . . 356 . . . 5203 1 238 . 1 1 27 27 GLY CA C 13 45.61 0.06 . 1 . . . . 356 . . . 5203 1 239 . 1 1 27 27 GLY HA2 H 1 4.440 0.017 . 2 . . . . 356 . . . 5203 1 240 . 1 1 27 27 GLY HA3 H 1 4.179 0.015 . 2 . . . . 356 . . . 5203 1 241 . 1 1 28 28 VAL N N 15 113.83 0.14 . 1 . . . . 357 . . . 5203 1 242 . 1 1 28 28 VAL H H 1 9.212 0.016 . 1 . . . . 357 . . . 5203 1 243 . 1 1 28 28 VAL CA C 13 57.99 0.17 . 1 . . . . 357 . . . 5203 1 244 . 1 1 28 28 VAL HA H 1 5.384 0.013 . 1 . . . . 357 . . . 5203 1 245 . 1 1 28 28 VAL CB C 13 36.53 0.11 . 1 . . . . 357 . . . 5203 1 246 . 1 1 28 28 VAL HB H 1 1.736 0.017 . 1 . . . . 357 . . . 5203 1 247 . 1 1 28 28 VAL CG1 C 13 21.77 0.08 . 1 . . . . 357 . . . 5203 1 248 . 1 1 28 28 VAL HG11 H 1 0.692 0.014 . 1 . . . . 357 . . . 5203 1 249 . 1 1 28 28 VAL HG12 H 1 0.692 0.014 . 1 . . . . 357 . . . 5203 1 250 . 1 1 28 28 VAL HG13 H 1 0.692 0.014 . 1 . . . . 357 . . . 5203 1 251 . 1 1 28 28 VAL CG2 C 13 19.18 0.08 . 1 . . . . 357 . . . 5203 1 252 . 1 1 28 28 VAL HG21 H 1 0.004 0.009 . 1 . . . . 357 . . . 5203 1 253 . 1 1 28 28 VAL HG22 H 1 0.004 0.009 . 1 . . . . 357 . . . 5203 1 254 . 1 1 28 28 VAL HG23 H 1 0.004 0.009 . 1 . . . . 357 . . . 5203 1 255 . 1 1 29 29 LYS N N 15 117.18 0.21 . 1 . . . . 358 . . . 5203 1 256 . 1 1 29 29 LYS H H 1 8.787 0.016 . 1 . . . . 358 . . . 5203 1 257 . 1 1 29 29 LYS CA C 13 53.11 0.08 . 1 . . . . 358 . . . 5203 1 258 . 1 1 29 29 LYS HA H 1 5.957 0.012 . 1 . . . . 358 . . . 5203 1 259 . 1 1 29 29 LYS CB C 13 37.51 0.13 . 1 . . . . 358 . . . 5203 1 260 . 1 1 29 29 LYS HB2 H 1 1.879 0.008 . 2 . . . . 358 . . . 5203 1 261 . 1 1 29 29 LYS HB3 H 1 1.817 0.014 . 2 . . . . 358 . . . 5203 1 262 . 1 1 29 29 LYS CG C 13 24.85 0.06 . 1 . . . . 358 . . . 5203 1 263 . 1 1 29 29 LYS HG2 H 1 1.399 0.007 . 2 . . . . 358 . . . 5203 1 264 . 1 1 29 29 LYS HG3 H 1 1.248 0.011 . 2 . . . . 358 . . . 5203 1 265 . 1 1 29 29 LYS HE2 H 1 3.036 0.000 . 1 . . . . 358 . . . 5203 1 266 . 1 1 30 30 CYS N N 15 129.39 0.12 . 1 . . . . 359 . . . 5203 1 267 . 1 1 30 30 CYS H H 1 9.497 0.009 . 1 . . . . 359 . . . 5203 1 268 . 1 1 30 30 CYS CA C 13 57.86 0.13 . 1 . . . . 359 . . . 5203 1 269 . 1 1 30 30 CYS HA H 1 4.772 0.009 . 1 . . . . 359 . . . 5203 1 270 . 1 1 30 30 CYS CB C 13 30.59 0.10 . 1 . . . . 359 . . . 5203 1 271 . 1 1 30 30 CYS HB2 H 1 3.351 0.009 . 1 . . . . 359 . . . 5203 1 272 . 1 1 30 30 CYS HB3 H 1 2.543 0.005 . 1 . . . . 359 . . . 5203 1 273 . 1 1 31 31 LYS N N 15 128.90 0.13 . 1 . . . . 360 . . . 5203 1 274 . 1 1 31 31 LYS H H 1 8.809 0.012 . 1 . . . . 360 . . . 5203 1 275 . 1 1 31 31 LYS CA C 13 58.35 0.07 . 1 . . . . 360 . . . 5203 1 276 . 1 1 31 31 LYS HA H 1 4.180 0.005 . 1 . . . . 360 . . . 5203 1 277 . 1 1 31 31 LYS CB C 13 33.23 0.10 . 1 . . . . 360 . . . 5203 1 278 . 1 1 31 31 LYS HB2 H 1 1.888 0.018 . 2 . . . . 360 . . . 5203 1 279 . 1 1 31 31 LYS HB3 H 1 1.838 0.018 . 2 . . . . 360 . . . 5203 1 280 . 1 1 31 31 LYS CG C 13 24.40 0.60 . 1 . . . . 360 . . . 5203 1 281 . 1 1 31 31 LYS HG2 H 1 1.570 0.002 . 2 . . . . 360 . . . 5203 1 282 . 1 1 31 31 LYS HG3 H 1 1.525 0.041 . 2 . . . . 360 . . . 5203 1 283 . 1 1 31 31 LYS CD C 13 28.94 0.13 . 1 . . . . 360 . . . 5203 1 284 . 1 1 31 31 LYS HD2 H 1 1.760 0.005 . 1 . . . . 360 . . . 5203 1 285 . 1 1 31 31 LYS HD3 H 1 1.263 0.018 . 1 . . . . 360 . . . 5203 1 286 . 1 1 31 31 LYS CE C 13 41.60 0.19 . 1 . . . . 360 . . . 5203 1 287 . 1 1 31 31 LYS HE2 H 1 3.065 0.019 . 1 . . . . 360 . . . 5203 1 288 . 1 1 32 32 HIS N N 15 118.14 0.12 . 1 . . . . 361 . . . 5203 1 289 . 1 1 32 32 HIS H H 1 9.153 0.019 . 1 . . . . 361 . . . 5203 1 290 . 1 1 32 32 HIS CA C 13 56.91 0.12 . 1 . . . . 361 . . . 5203 1 291 . 1 1 32 32 HIS HA H 1 4.880 0.029 . 1 . . . . 361 . . . 5203 1 292 . 1 1 32 32 HIS CB C 13 31.81 0.31 . 1 . . . . 361 . . . 5203 1 293 . 1 1 32 32 HIS HB2 H 1 3.129 0.018 . 2 . . . . 361 . . . 5203 1 294 . 1 1 32 32 HIS HB3 H 1 3.063 0.060 . 2 . . . . 361 . . . 5203 1 295 . 1 1 33 33 CYS N N 15 116.73 0.11 . 1 . . . . 362 . . . 5203 1 296 . 1 1 33 33 CYS H H 1 8.326 0.010 . 1 . . . . 362 . . . 5203 1 297 . 1 1 33 33 CYS CA C 13 58.48 0.14 . 1 . . . . 362 . . . 5203 1 298 . 1 1 33 33 CYS HA H 1 5.028 0.011 . 1 . . . . 362 . . . 5203 1 299 . 1 1 33 33 CYS CB C 13 31.90 0.08 . 1 . . . . 362 . . . 5203 1 300 . 1 1 33 33 CYS HB2 H 1 3.551 0.011 . 2 . . . . 362 . . . 5203 1 301 . 1 1 33 33 CYS HB3 H 1 3.332 0.011 . 2 . . . . 362 . . . 5203 1 302 . 1 1 34 34 ARG N N 15 114.11 0.13 . 1 . . . . 363 . . . 5203 1 303 . 1 1 34 34 ARG H H 1 7.690 0.013 . 1 . . . . 363 . . . 5203 1 304 . 1 1 34 34 ARG CA C 13 58.03 0.17 . 1 . . . . 363 . . . 5203 1 305 . 1 1 34 34 ARG HA H 1 4.136 0.012 . 1 . . . . 363 . . . 5203 1 306 . 1 1 34 34 ARG CB C 13 26.61 0.14 . 1 . . . . 363 . . . 5203 1 307 . 1 1 34 34 ARG HB2 H 1 2.326 0.017 . 2 . . . . 363 . . . 5203 1 308 . 1 1 34 34 ARG HB3 H 1 2.217 0.025 . 2 . . . . 363 . . . 5203 1 309 . 1 1 34 34 ARG CG C 13 27.45 0.06 . 1 . . . . 363 . . . 5203 1 310 . 1 1 34 34 ARG CD C 13 42.93 0.10 . 1 . . . . 363 . . . 5203 1 311 . 1 1 34 34 ARG HG2 H 1 1.621 0.018 . 1 . . . . 363 . . . 5203 1 312 . 1 1 34 34 ARG HD2 H 1 3.279 0.026 . 1 . . . . 363 . . . 5203 1 313 . 1 1 35 35 LEU N N 15 122.56 0.11 . 1 . . . . 364 . . . 5203 1 314 . 1 1 35 35 LEU H H 1 8.428 0.022 . 1 . . . . 364 . . . 5203 1 315 . 1 1 35 35 LEU CA C 13 57.08 0.10 . 1 . . . . 364 . . . 5203 1 316 . 1 1 35 35 LEU HA H 1 4.200 0.011 . 1 . . . . 364 . . . 5203 1 317 . 1 1 35 35 LEU CB C 13 43.55 0.15 . 1 . . . . 364 . . . 5203 1 318 . 1 1 35 35 LEU HB2 H 1 2.113 0.019 . 2 . . . . 364 . . . 5203 1 319 . 1 1 35 35 LEU HB3 H 1 1.510 0.015 . 2 . . . . 364 . . . 5203 1 320 . 1 1 35 35 LEU CG C 13 24.68 0.12 . 1 . . . . 364 . . . 5203 1 321 . 1 1 35 35 LEU HG H 1 1.004 0.015 . 1 . . . . 364 . . . 5203 1 322 . 1 1 35 35 LEU CD1 C 13 27.36 0.08 . 1 . . . . 364 . . . 5203 1 323 . 1 1 35 35 LEU HD11 H 1 0.688 0.011 . 1 . . . . 364 . . . 5203 1 324 . 1 1 35 35 LEU HD12 H 1 0.688 0.011 . 1 . . . . 364 . . . 5203 1 325 . 1 1 35 35 LEU HD13 H 1 0.688 0.011 . 1 . . . . 364 . . . 5203 1 326 . 1 1 35 35 LEU CD2 C 13 27.24 0.15 . 1 . . . . 364 . . . 5203 1 327 . 1 1 35 35 LEU HD21 H 1 1.531 0.009 . 1 . . . . 364 . . . 5203 1 328 . 1 1 35 35 LEU HD22 H 1 1.531 0.009 . 1 . . . . 364 . . . 5203 1 329 . 1 1 35 35 LEU HD23 H 1 1.531 0.009 . 1 . . . . 364 . . . 5203 1 330 . 1 1 36 36 LYS N N 15 123.80 0.15 . 1 . . . . 365 . . . 5203 1 331 . 1 1 36 36 LYS H H 1 8.186 0.017 . 1 . . . . 365 . . . 5203 1 332 . 1 1 36 36 LYS CA C 13 53.69 0.23 . 1 . . . . 365 . . . 5203 1 333 . 1 1 36 36 LYS HA H 1 5.696 0.012 . 1 . . . . 365 . . . 5203 1 334 . 1 1 36 36 LYS CB C 13 33.95 0.14 . 1 . . . . 365 . . . 5203 1 335 . 1 1 36 36 LYS HB2 H 1 1.540 0.013 . 2 . . . . 365 . . . 5203 1 336 . 1 1 36 36 LYS HB3 H 1 1.407 0.038 . 2 . . . . 365 . . . 5203 1 337 . 1 1 36 36 LYS CG C 13 23.52 0.00 . 1 . . . . 365 . . . 5203 1 338 . 1 1 36 36 LYS HG2 H 1 1.696 0.003 . 1 . . . . 365 . . . 5203 1 339 . 1 1 36 36 LYS HG3 H 1 1.480 0.011 . 1 . . . . 365 . . . 5203 1 340 . 1 1 36 36 LYS HD2 H 1 1.272 0.000 . 1 . . . . 365 . . . 5203 1 341 . 1 1 36 36 LYS HE2 H 1 3.077 0.000 . 1 . . . . 365 . . . 5203 1 342 . 1 1 37 37 CYS N N 15 115.77 0.12 . 1 . . . . 366 . . . 5203 1 343 . 1 1 37 37 CYS H H 1 9.169 0.010 . 1 . . . . 366 . . . 5203 1 344 . 1 1 37 37 CYS CA C 13 55.19 0.09 . 1 . . . . 366 . . . 5203 1 345 . 1 1 37 37 CYS HA H 1 5.901 0.012 . 1 . . . . 366 . . . 5203 1 346 . 1 1 37 37 CYS CB C 13 32.66 0.08 . 1 . . . . 366 . . . 5203 1 347 . 1 1 37 37 CYS HB2 H 1 2.606 0.013 . 2 . . . . 366 . . . 5203 1 348 . 1 1 37 37 CYS HB3 H 1 3.157 0.013 . 2 . . . . 366 . . . 5203 1 349 . 1 1 38 38 HIS N N 15 117.54 0.12 . 1 . . . . 367 . . . 5203 1 350 . 1 1 38 38 HIS H H 1 8.389 0.012 . 1 . . . . 367 . . . 5203 1 351 . 1 1 38 38 HIS CA C 13 58.71 0.04 . 1 . . . . 367 . . . 5203 1 352 . 1 1 38 38 HIS HA H 1 4.623 0.002 . 1 . . . . 367 . . . 5203 1 353 . 1 1 38 38 HIS CB C 13 30.86 0.12 . 1 . . . . 367 . . . 5203 1 354 . 1 1 38 38 HIS HD2 H 1 7.752 0.011 . 1 . . . . 367 . . . 5203 1 355 . 1 1 38 38 HIS HB2 H 1 3.842 0.012 . 1 . . . . 367 . . . 5203 1 356 . 1 1 39 39 ASN N N 15 121.46 0.13 . 1 . . . . 368 . . . 5203 1 357 . 1 1 39 39 ASN H H 1 9.771 0.008 . 1 . . . . 368 . . . 5203 1 358 . 1 1 39 39 ASN CA C 13 57.60 0.10 . 1 . . . . 368 . . . 5203 1 359 . 1 1 39 39 ASN HA H 1 4.242 0.019 . 1 . . . . 368 . . . 5203 1 360 . 1 1 39 39 ASN CB C 13 37.47 0.10 . 1 . . . . 368 . . . 5203 1 361 . 1 1 39 39 ASN HB2 H 1 2.920 0.019 . 2 . . . . 368 . . . 5203 1 362 . 1 1 39 39 ASN HB3 H 1 2.876 0.010 . 2 . . . . 368 . . . 5203 1 363 . 1 1 40 40 LYS CA C 13 57.98 0.08 . 1 . . . . 369 . . . 5203 1 364 . 1 1 40 40 LYS HA H 1 4.362 0.024 . 1 . . . . 369 . . . 5203 1 365 . 1 1 40 40 LYS CB C 13 31.40 0.10 . 1 . . . . 369 . . . 5203 1 366 . 1 1 40 40 LYS CG C 13 24.45 0.00 . 1 . . . . 369 . . . 5203 1 367 . 1 1 40 40 LYS CD C 13 28.92 0.01 . 1 . . . . 369 . . . 5203 1 368 . 1 1 40 40 LYS HB2 H 1 2.009 0.002 . 1 . . . . 369 . . . 5203 1 369 . 1 1 40 40 LYS HG2 H 1 1.533 0.004 . 1 . . . . 369 . . . 5203 1 370 . 1 1 40 40 LYS HD2 H 1 1.723 0.016 . 1 . . . . 369 . . . 5203 1 371 . 1 1 40 40 LYS HE2 H 1 2.927 0.000 . 1 . . . . 369 . . . 5203 1 372 . 1 1 41 41 CYS N N 15 117.54 0.12 . 1 . . . . 370 . . . 5203 1 373 . 1 1 41 41 CYS H H 1 7.384 0.017 . 1 . . . . 370 . . . 5203 1 374 . 1 1 41 41 CYS CA C 13 61.66 0.07 . 1 . . . . 370 . . . 5203 1 375 . 1 1 41 41 CYS HA H 1 4.393 0.018 . 1 . . . . 370 . . . 5203 1 376 . 1 1 41 41 CYS CB C 13 30.04 0.09 . 1 . . . . 370 . . . 5203 1 377 . 1 1 41 41 CYS HB2 H 1 3.169 0.014 . 2 . . . . 370 . . . 5203 1 378 . 1 1 41 41 CYS HB3 H 1 2.995 0.012 . 2 . . . . 370 . . . 5203 1 379 . 1 1 42 42 THR N N 15 109.47 0.12 . 1 . . . . 371 . . . 5203 1 380 . 1 1 42 42 THR H H 1 7.400 0.016 . 1 . . . . 371 . . . 5203 1 381 . 1 1 42 42 THR CA C 13 65.15 0.06 . 1 . . . . 371 . . . 5203 1 382 . 1 1 42 42 THR HA H 1 3.738 0.020 . 1 . . . . 371 . . . 5203 1 383 . 1 1 42 42 THR CB C 13 68.20 0.10 . 1 . . . . 371 . . . 5203 1 384 . 1 1 42 42 THR HB H 1 4.138 0.023 . 1 . . . . 371 . . . 5203 1 385 . 1 1 42 42 THR CG2 C 13 23.03 0.08 . 1 . . . . 371 . . . 5203 1 386 . 1 1 42 42 THR HG21 H 1 0.706 0.008 . 1 . . . . 371 . . . 5203 1 387 . 1 1 42 42 THR HG22 H 1 0.706 0.008 . 1 . . . . 371 . . . 5203 1 388 . 1 1 42 42 THR HG23 H 1 0.706 0.008 . 1 . . . . 371 . . . 5203 1 389 . 1 1 43 43 LYS N N 15 118.86 0.15 . 1 . . . . 372 . . . 5203 1 390 . 1 1 43 43 LYS H H 1 7.656 0.007 . 1 . . . . 372 . . . 5203 1 391 . 1 1 43 43 LYS CA C 13 58.21 0.03 . 1 . . . . 372 . . . 5203 1 392 . 1 1 43 43 LYS HA H 1 4.304 0.016 . 1 . . . . 372 . . . 5203 1 393 . 1 1 43 43 LYS CB C 13 31.71 0.10 . 1 . . . . 372 . . . 5203 1 394 . 1 1 43 43 LYS CG C 13 24.36 0.09 . 1 . . . . 372 . . . 5203 1 395 . 1 1 43 43 LYS CD C 13 28.62 0.11 . 1 . . . . 372 . . . 5203 1 396 . 1 1 43 43 LYS HB2 H 1 2.009 0.008 . 1 . . . . 372 . . . 5203 1 397 . 1 1 43 43 LYS HG2 H 1 1.579 0.010 . 1 . . . . 372 . . . 5203 1 398 . 1 1 43 43 LYS HD2 H 1 1.818 0.009 . 1 . . . . 372 . . . 5203 1 399 . 1 1 43 43 LYS HE2 H 1 3.132 0.000 . 1 . . . . 372 . . . 5203 1 400 . 1 1 44 44 GLU N N 15 115.62 0.12 . 1 . . . . 373 . . . 5203 1 401 . 1 1 44 44 GLU H H 1 7.444 0.015 . 1 . . . . 373 . . . 5203 1 402 . 1 1 44 44 GLU CA C 13 54.54 0.07 . 1 . . . . 373 . . . 5203 1 403 . 1 1 44 44 GLU HA H 1 4.651 0.018 . 1 . . . . 373 . . . 5203 1 404 . 1 1 44 44 GLU CB C 13 30.12 0.11 . 1 . . . . 373 . . . 5203 1 405 . 1 1 44 44 GLU HB2 H 1 2.397 0.022 . 2 . . . . 373 . . . 5203 1 406 . 1 1 44 44 GLU HB3 H 1 1.875 0.009 . 2 . . . . 373 . . . 5203 1 407 . 1 1 44 44 GLU CG C 13 36.06 0.11 . 1 . . . . 373 . . . 5203 1 408 . 1 1 44 44 GLU HG2 H 1 2.285 0.005 . 1 . . . . 373 . . . 5203 1 409 . 1 1 45 45 ALA N N 15 121.70 0.10 . 1 . . . . 374 . . . 5203 1 410 . 1 1 45 45 ALA H H 1 7.353 0.012 . 1 . . . . 374 . . . 5203 1 411 . 1 1 45 45 ALA CA C 13 50.63 0.06 . 1 . . . . 374 . . . 5203 1 412 . 1 1 45 45 ALA HA H 1 4.386 0.011 . 1 . . . . 374 . . . 5203 1 413 . 1 1 45 45 ALA CB C 13 17.82 0.08 . 1 . . . . 374 . . . 5203 1 414 . 1 1 45 45 ALA HB1 H 1 1.547 0.012 . 1 . . . . 374 . . . 5203 1 415 . 1 1 45 45 ALA HB2 H 1 1.547 0.012 . 1 . . . . 374 . . . 5203 1 416 . 1 1 45 45 ALA HB3 H 1 1.547 0.012 . 1 . . . . 374 . . . 5203 1 417 . 1 1 46 46 PRO CA C 13 61.97 0.08 . 1 . . . . 375 . . . 5203 1 418 . 1 1 46 46 PRO HA H 1 4.739 0.005 . 1 . . . . 375 . . . 5203 1 419 . 1 1 46 46 PRO CB C 13 32.21 0.10 . 1 . . . . 375 . . . 5203 1 420 . 1 1 46 46 PRO HB2 H 1 2.485 0.014 . 2 . . . . 375 . . . 5203 1 421 . 1 1 46 46 PRO HB3 H 1 2.240 0.025 . 2 . . . . 375 . . . 5203 1 422 . 1 1 46 46 PRO CG C 13 26.75 0.06 . 1 . . . . 375 . . . 5203 1 423 . 1 1 46 46 PRO CD C 13 50.15 0.05 . 1 . . . . 375 . . . 5203 1 424 . 1 1 46 46 PRO HD2 H 1 3.900 0.010 . 2 . . . . 375 . . . 5203 1 425 . 1 1 46 46 PRO HD3 H 1 3.569 0.005 . 2 . . . . 375 . . . 5203 1 426 . 1 1 46 46 PRO HG2 H 1 2.178 0.010 . 1 . . . . 375 . . . 5203 1 427 . 1 1 47 47 ALA N N 15 119.70 0.10 . 1 . . . . 376 . . . 5203 1 428 . 1 1 47 47 ALA H H 1 8.339 0.008 . 1 . . . . 376 . . . 5203 1 429 . 1 1 47 47 ALA CA C 13 52.01 0.09 . 1 . . . . 376 . . . 5203 1 430 . 1 1 47 47 ALA HA H 1 4.161 0.018 . 1 . . . . 376 . . . 5203 1 431 . 1 1 47 47 ALA CB C 13 19.03 0.09 . 1 . . . . 376 . . . 5203 1 432 . 1 1 47 47 ALA HB1 H 1 1.456 0.012 . 1 . . . . 376 . . . 5203 1 433 . 1 1 47 47 ALA HB2 H 1 1.456 0.012 . 1 . . . . 376 . . . 5203 1 434 . 1 1 47 47 ALA HB3 H 1 1.456 0.012 . 1 . . . . 376 . . . 5203 1 435 . 1 1 48 48 CYS N N 15 122.96 0.14 . 1 . . . . 377 . . . 5203 1 436 . 1 1 48 48 CYS H H 1 7.964 0.017 . 1 . . . . 377 . . . 5203 1 437 . 1 1 48 48 CYS CA C 13 61.19 0.06 . 1 . . . . 377 . . . 5203 1 438 . 1 1 48 48 CYS HA H 1 3.913 0.016 . 1 . . . . 377 . . . 5203 1 439 . 1 1 48 48 CYS CB C 13 28.61 0.10 . 1 . . . . 377 . . . 5203 1 440 . 1 1 48 48 CYS HB2 H 1 2.359 0.007 . 2 . . . . 377 . . . 5203 1 441 . 1 1 48 48 CYS HB3 H 1 1.153 0.012 . 2 . . . . 377 . . . 5203 1 442 . 1 1 49 49 ARG N N 15 127.23 0.07 . 1 . . . . 378 . . . 5203 1 443 . 1 1 49 49 ARG H H 1 7.918 0.012 . 1 . . . . 378 . . . 5203 1 444 . 1 1 49 49 ARG CA C 13 57.13 0.09 . 1 . . . . 378 . . . 5203 1 445 . 1 1 49 49 ARG HA H 1 4.285 0.008 . 1 . . . . 378 . . . 5203 1 446 . 1 1 49 49 ARG CB C 13 31.72 0.20 . 1 . . . . 378 . . . 5203 1 447 . 1 1 49 49 ARG HB2 H 1 1.902 0.010 . 2 . . . . 378 . . . 5203 1 448 . 1 1 49 49 ARG HB3 H 1 1.795 0.012 . 2 . . . . 378 . . . 5203 1 449 . 1 1 49 49 ARG CG C 13 26.50 0.30 . 1 . . . . 378 . . . 5203 1 450 . 1 1 49 49 ARG CD C 13 43.20 0.09 . 1 . . . . 378 . . . 5203 1 451 . 1 1 49 49 ARG HG2 H 1 1.625 0.007 . 1 . . . . 378 . . . 5203 1 452 . 1 1 49 49 ARG HD2 H 1 3.256 0.001 . 1 . . . . 378 . . . 5203 1 stop_ save_