data_5555 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5555 _Entry.Title ; Solution structure of the 2nd PHD domain from Mi2b ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-10-10 _Entry.Accession_date 2002-10-10 _Entry.Last_release_date . _Entry.Original_release_date . _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 A. Kwan . H.Y. . 5555 2 D. Gell . A. . 5555 3 J. Mackay . P. . 5555 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5555 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 367 5555 '15N chemical shifts' 50 5555 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 2 . . 2009-08-05 2002-10-10 update author 'Update chemical shifts' 5555 1 . . 2003-08-01 2002-10-10 original author 'original release' 5555 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5556 'Mi2-beta and transcription factor WSTF' 5555 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5555 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22728194 _Citation.DOI . _Citation.PubMed_ID 12842043 _Citation.Full_citation . _Citation.Title 'Engineering a Protein Scaffold from a PHD Finger' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full Structure _Citation.Journal_volume 11 _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 803 _Citation.Page_last 813 _Citation.Year 2003 _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 A. Kwan . H.Y. . 5555 1 2 D. Gell . A. . 5555 1 3 A. Verger . . . 5555 1 4 M. Crossley . . . 5555 1 5 J. Matthews . M. . 5555 1 6 J. Mackay . P. . 5555 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID PHD 5555 1 'zinc finger' 5555 1 'protein scaffold' 5555 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PHD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PHD _Assembly.Entry_ID 5555 _Assembly.ID 1 _Assembly.Name 'Chromodomain helicase-DNA-binding protein 4' _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 'not reported' _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 5555 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 Mi2-beta 1 $Mi2_beta . . . native . . . . . 5555 1 2 'ZINC ION 1' 2 $ZN . . . native . . . . . 5555 1 3 'ZINC ION 2' 2 $ZN . . . native . . . . . 5555 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 'metal coordination' single . 1 . 1 HIS 32 32 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5555 1 2 'metal coordination' single . 1 . 1 CYS 12 12 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5555 1 3 'metal coordination' single . 1 . 1 CYS 15 15 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5555 1 4 'metal coordination' single . 1 . 1 CYS 35 35 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5555 1 5 'metal coordination' single . 1 . 1 CYS 24 24 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5555 1 6 'metal coordination' single . 1 . 1 CYS 27 27 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5555 1 7 'metal coordination' single . 1 . 1 CYS 50 50 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5555 1 8 'metal coordination' single . 1 . 1 CYS 53 53 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5555 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 1MM2 . . . . . . 5555 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Chromodomain helicase-DNA-binding protein 4' system 5555 1 PHD abbreviation 5555 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mi2_beta _Entity.Sf_category entity _Entity.Sf_framecode Mi2_beta _Entity.Entry_ID 5555 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PHD _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 ; GPLGSDHHMEFCRVCKDGGE LLCCDTCPSSYHIHCLNPPL PEIPNGEWLCPRCTCPALKG K ; _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 . . PDB 1MM2 . 'Solution Structure Of The 2nd Phd Domain From Mi2b' . . . . . 100.00 61 100.00 100.00 2.09e-27 . . . . 5555 1 . . DBJ BAE32198 . 'unnamed protein product [Mus musculus]' . . . . . 93.44 895 98.25 98.25 8.84e-28 . . . . 5555 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PHD common 5555 1 PHD abbreviation 5555 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 1 GLY . 5555 1 2 2 PRO . 5555 1 3 3 LEU . 5555 1 4 4 GLY . 5555 1 5 5 SER . 5555 1 6 446 ASP . 5555 1 7 447 HIS . 5555 1 8 448 HIS . 5555 1 9 449 MET . 5555 1 10 450 GLU . 5555 1 11 451 PHE . 5555 1 12 452 CYS . 5555 1 13 453 ARG . 5555 1 14 454 VAL . 5555 1 15 455 CYS . 5555 1 16 456 LYS . 5555 1 17 457 ASP . 5555 1 18 458 GLY . 5555 1 19 459 GLY . 5555 1 20 460 GLU . 5555 1 21 461 LEU . 5555 1 22 462 LEU . 5555 1 23 463 CYS . 5555 1 24 464 CYS . 5555 1 25 465 ASP . 5555 1 26 466 THR . 5555 1 27 467 CYS . 5555 1 28 468 PRO . 5555 1 29 469 SER . 5555 1 30 470 SER . 5555 1 31 471 TYR . 5555 1 32 472 HIS . 5555 1 33 473 ILE . 5555 1 34 474 HIS . 5555 1 35 475 CYS . 5555 1 36 476 LEU . 5555 1 37 477 ASN . 5555 1 38 478 PRO . 5555 1 39 479 PRO . 5555 1 40 480 LEU . 5555 1 41 481 PRO . 5555 1 42 482 GLU . 5555 1 43 483 ILE . 5555 1 44 484 PRO . 5555 1 45 485 ASN . 5555 1 46 486 GLY . 5555 1 47 487 GLU . 5555 1 48 488 TRP . 5555 1 49 489 LEU . 5555 1 50 490 CYS . 5555 1 51 491 PRO . 5555 1 52 492 ARG . 5555 1 53 493 CYS . 5555 1 54 494 THR . 5555 1 55 495 CYS . 5555 1 56 496 PRO . 5555 1 57 497 ALA . 5555 1 58 498 LEU . 5555 1 59 499 LYS . 5555 1 60 500 GLY . 5555 1 61 501 LYS . 5555 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 5555 1 . PRO 2 2 5555 1 . LEU 3 3 5555 1 . GLY 4 4 5555 1 . SER 5 5 5555 1 . ASP 6 6 5555 1 . HIS 7 7 5555 1 . HIS 8 8 5555 1 . MET 9 9 5555 1 . GLU 10 10 5555 1 . PHE 11 11 5555 1 . CYS 12 12 5555 1 . ARG 13 13 5555 1 . VAL 14 14 5555 1 . CYS 15 15 5555 1 . LYS 16 16 5555 1 . ASP 17 17 5555 1 . GLY 18 18 5555 1 . GLY 19 19 5555 1 . GLU 20 20 5555 1 . LEU 21 21 5555 1 . LEU 22 22 5555 1 . CYS 23 23 5555 1 . CYS 24 24 5555 1 . ASP 25 25 5555 1 . THR 26 26 5555 1 . CYS 27 27 5555 1 . PRO 28 28 5555 1 . SER 29 29 5555 1 . SER 30 30 5555 1 . TYR 31 31 5555 1 . HIS 32 32 5555 1 . ILE 33 33 5555 1 . HIS 34 34 5555 1 . CYS 35 35 5555 1 . LEU 36 36 5555 1 . ASN 37 37 5555 1 . PRO 38 38 5555 1 . PRO 39 39 5555 1 . LEU 40 40 5555 1 . PRO 41 41 5555 1 . GLU 42 42 5555 1 . ILE 43 43 5555 1 . PRO 44 44 5555 1 . ASN 45 45 5555 1 . GLY 46 46 5555 1 . GLU 47 47 5555 1 . TRP 48 48 5555 1 . LEU 49 49 5555 1 . CYS 50 50 5555 1 . PRO 51 51 5555 1 . ARG 52 52 5555 1 . CYS 53 53 5555 1 . THR 54 54 5555 1 . CYS 55 55 5555 1 . PRO 56 56 5555 1 . ALA 57 57 5555 1 . LEU 58 58 5555 1 . LYS 59 59 5555 1 . GLY 60 60 5555 1 . LYS 61 61 5555 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5555 _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 . 5555 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 5555 _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 $Mi2_beta . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5555 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 5555 _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 $Mi2_beta . 'recombinant technology' 'Escherichia coli' E.coli . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . 'plasmid PGEX-6p' . . . . . . 5555 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 5555 _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 Jul 25 12:24:02 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 5555 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5555 ZN [Zn++] SMILES CACTVS 3.341 5555 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5555 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5555 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5555 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5555 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 5555 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5555 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 . 5555 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5555 _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 PHD . . . 1 $Mi2_beta . . 1 . . mM . . . . 5555 1 2 DTT . . . . . . . 1 . . mM . . . . 5555 1 3 'sodium phosphate buffer' . . . . . . . 10 . . mM . . . . 5555 1 4 NaCl . . . . . . . 150 . . mM . . . . 5555 1 5 H2O . . . . . . . 95 . . % . . . . 5555 1 6 D2O . . . . . . . 5 . . % . . . . 5555 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5555 _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 PHD [U-15N] . . 1 $Mi2_beta . . 0.2 . . mM . . . . 5555 2 2 DTT . . . . . . . 1 . . mM . . . . 5555 2 3 'sodium phosphate buffer' . . . . . . . 10 . . mM . . . . 5555 2 4 NaCl . . . . . . . 150 . . mM . . . . 5555 2 5 H2O . . . . . . . 95 . . % . . . . 5555 2 6 D2O . . . . . . . 5 . . % . . . . 5555 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5555 _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 0.1 n/a 5555 1 temperature 298 0.1 K 5555 1 pressure 1 . atm 5555 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5555 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5555 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5555 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details 'Bartels et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5555 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5555 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guntert et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5555 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 5555 _Software.ID 4 _Software.Name ARIA _Software.Version 1.1.2 _Software.Details 'Linge et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5555 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5555 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 5555 _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 Bruker DRX . 600 . . . 5555 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 5555 _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 NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5555 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5555 1 3 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5555 1 4 N15-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5555 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 5555 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5555 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5555 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _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 5555 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name N15-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_ #################### # 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 5555 _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 . . . . . . . 1 $entry_citation . . 1 $entry_citation 5555 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5555 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_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 . 5555 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 1 1 GLY HA2 H 1 4.018 0.010 . . . . . . . . . . 5555 1 2 . 1 1 2 2 PRO HA H 1 4.495 0.010 . . . . . . . . . . 5555 1 3 . 1 1 2 2 PRO HB2 H 1 2.311 0.010 . . . . . . . . . . 5555 1 4 . 1 1 2 2 PRO HB3 H 1 1.972 0.001 . . . . . . . . . . 5555 1 5 . 1 1 2 2 PRO HG2 H 1 2.003 0.003 . . . . . . . . . . 5555 1 6 . 1 1 2 2 PRO HG3 H 1 1.952 0.004 . . . . . . . . . . 5555 1 7 . 1 1 2 2 PRO HD2 H 1 3.589 0.007 . . . . . . . . . . 5555 1 8 . 1 1 3 3 LEU N N 15 122.178 0.001 . . . . . . . . . . 5555 1 9 . 1 1 3 3 LEU H H 1 8.497 0.001 . . . . . . . . . . 5555 1 10 . 1 1 3 3 LEU HA H 1 4.365 0.002 . . . . . . . . . . 5555 1 11 . 1 1 3 3 LEU HB2 H 1 1.652 0.010 . . . . . . . . . . 5555 1 12 . 1 1 3 3 LEU HG H 1 1.606 0.002 . . . . . . . . . . 5555 1 13 . 1 1 3 3 LEU HD11 H 1 0.891 0.008 . . . . . . . . . . 5555 1 14 . 1 1 3 3 LEU HD12 H 1 0.891 0.008 . . . . . . . . . . 5555 1 15 . 1 1 3 3 LEU HD13 H 1 0.891 0.008 . . . . . . . . . . 5555 1 16 . 1 1 3 3 LEU HD21 H 1 0.852 0.007 . . . . . . . . . . 5555 1 17 . 1 1 3 3 LEU HD22 H 1 0.852 0.007 . . . . . . . . . . 5555 1 18 . 1 1 3 3 LEU HD23 H 1 0.852 0.007 . . . . . . . . . . 5555 1 19 . 1 1 4 4 GLY H H 1 8.444 0.001 . . . . . . . . . . 5555 1 20 . 1 1 4 4 GLY HA2 H 1 4.043 0.004 . . . . . . . . . . 5555 1 21 . 1 1 4 4 GLY HA3 H 1 3.981 0.001 . . . . . . . . . . 5555 1 22 . 1 1 5 5 SER H H 1 8.258 0.010 . . . . . . . . . . 5555 1 23 . 1 1 5 5 SER HA H 1 4.417 0.011 . . . . . . . . . . 5555 1 24 . 1 1 5 5 SER HB2 H 1 3.843 0.007 . . . . . . . . . . 5555 1 25 . 1 1 5 5 SER HB3 H 1 3.776 0.010 . . . . . . . . . . 5555 1 26 . 1 1 6 6 ASP H H 1 8.404 0.010 . . . . . . . . . . 5555 1 27 . 1 1 6 6 ASP HA H 1 4.586 0.001 . . . . . . . . . . 5555 1 28 . 1 1 6 6 ASP HB2 H 1 2.633 0.006 . . . . . . . . . . 5555 1 29 . 1 1 7 7 HIS H H 1 8.186 0.001 . . . . . . . . . . 5555 1 30 . 1 1 7 7 HIS HA H 1 4.672 0.004 . . . . . . . . . . 5555 1 31 . 1 1 7 7 HIS HB2 H 1 3.145 0.008 . . . . . . . . . . 5555 1 32 . 1 1 7 7 HIS HB3 H 1 3.080 0.009 . . . . . . . . . . 5555 1 33 . 1 1 7 7 HIS HD2 H 1 7.019 0.001 . . . . . . . . . . 5555 1 34 . 1 1 8 8 HIS H H 1 8.266 0.002 . . . . . . . . . . 5555 1 35 . 1 1 8 8 HIS HA H 1 4.721 0.003 . . . . . . . . . . 5555 1 36 . 1 1 8 8 HIS HB2 H 1 3.288 0.007 . . . . . . . . . . 5555 1 37 . 1 1 8 8 HIS HB3 H 1 2.913 0.009 . . . . . . . . . . 5555 1 38 . 1 1 8 8 HIS HD2 H 1 7.506 0.005 . . . . . . . . . . 5555 1 39 . 1 1 8 8 HIS HE1 H 1 8.603 0.008 . . . . . . . . . . 5555 1 40 . 1 1 9 9 MET N N 15 119.906 0.005 . . . . . . . . . . 5555 1 41 . 1 1 9 9 MET H H 1 8.750 0.005 . . . . . . . . . . 5555 1 42 . 1 1 9 9 MET HA H 1 4.178 0.005 . . . . . . . . . . 5555 1 43 . 1 1 9 9 MET HB2 H 1 1.872 0.009 . . . . . . . . . . 5555 1 44 . 1 1 9 9 MET HB3 H 1 1.688 0.012 . . . . . . . . . . 5555 1 45 . 1 1 9 9 MET HG2 H 1 2.644 0.005 . . . . . . . . . . 5555 1 46 . 1 1 10 10 GLU N N 15 122.157 0.001 . . . . . . . . . . 5555 1 47 . 1 1 10 10 GLU H H 1 8.895 0.001 . . . . . . . . . . 5555 1 48 . 1 1 10 10 GLU HA H 1 4.109 0.002 . . . . . . . . . . 5555 1 49 . 1 1 10 10 GLU HB2 H 1 1.827 0.008 . . . . . . . . . . 5555 1 50 . 1 1 10 10 GLU HG2 H 1 2.269 0.006 . . . . . . . . . . 5555 1 51 . 1 1 10 10 GLU HG3 H 1 2.136 0.008 . . . . . . . . . . 5555 1 52 . 1 1 11 11 PHE N N 15 115.044 0.005 . . . . . . . . . . 5555 1 53 . 1 1 11 11 PHE H H 1 6.744 0.005 . . . . . . . . . . 5555 1 54 . 1 1 11 11 PHE HA H 1 4.464 0.006 . . . . . . . . . . 5555 1 55 . 1 1 11 11 PHE HB2 H 1 2.707 0.009 . . . . . . . . . . 5555 1 56 . 1 1 11 11 PHE HB3 H 1 2.456 0.007 . . . . . . . . . . 5555 1 57 . 1 1 11 11 PHE HD2 H 1 6.921 0.007 . . . . . . . . . . 5555 1 58 . 1 1 11 11 PHE HE2 H 1 7.282 0.001 . . . . . . . . . . 5555 1 59 . 1 1 12 12 CYS N N 15 120.973 0.002 . . . . . . . . . . 5555 1 60 . 1 1 12 12 CYS H H 1 8.274 0.002 . . . . . . . . . . 5555 1 61 . 1 1 12 12 CYS HA H 1 3.886 0.009 . . . . . . . . . . 5555 1 62 . 1 1 12 12 CYS HB2 H 1 3.339 0.008 . . . . . . . . . . 5555 1 63 . 1 1 12 12 CYS HB3 H 1 1.824 0.013 . . . . . . . . . . 5555 1 64 . 1 1 12 12 CYS HG H 1 7.392 0.009 . . . . . . . . . . 5555 1 65 . 1 1 13 13 ARG N N 15 129.064 0.015 . . . . . . . . . . 5555 1 66 . 1 1 13 13 ARG H H 1 8.646 0.015 . . . . . . . . . . 5555 1 67 . 1 1 13 13 ARG HB2 H 1 1.985 0.007 . . . . . . . . . . 5555 1 68 . 1 1 13 13 ARG HB3 H 1 1.369 0.006 . . . . . . . . . . 5555 1 69 . 1 1 13 13 ARG HG2 H 1 1.699 0.009 . . . . . . . . . . 5555 1 70 . 1 1 13 13 ARG HG3 H 1 1.613 0.008 . . . . . . . . . . 5555 1 71 . 1 1 13 13 ARG HD2 H 1 3.287 0.005 . . . . . . . . . . 5555 1 72 . 1 1 13 13 ARG HD3 H 1 3.151 0.005 . . . . . . . . . . 5555 1 73 . 1 1 13 13 ARG HE H 1 8.640 0.002 . . . . . . . . . . 5555 1 74 . 1 1 14 14 VAL N N 15 120.597 0.002 . . . . . . . . . . 5555 1 75 . 1 1 14 14 VAL H H 1 8.869 0.002 . . . . . . . . . . 5555 1 76 . 1 1 14 14 VAL HA H 1 4.008 0.002 . . . . . . . . . . 5555 1 77 . 1 1 14 14 VAL HB H 1 2.298 0.008 . . . . . . . . . . 5555 1 78 . 1 1 14 14 VAL HG11 H 1 1.305 0.008 . . . . . . . . . . 5555 1 79 . 1 1 14 14 VAL HG12 H 1 1.305 0.008 . . . . . . . . . . 5555 1 80 . 1 1 14 14 VAL HG13 H 1 1.305 0.008 . . . . . . . . . . 5555 1 81 . 1 1 14 14 VAL HG21 H 1 1.125 0.006 . . . . . . . . . . 5555 1 82 . 1 1 14 14 VAL HG22 H 1 1.125 0.006 . . . . . . . . . . 5555 1 83 . 1 1 14 14 VAL HG23 H 1 1.125 0.006 . . . . . . . . . . 5555 1 84 . 1 1 15 15 CYS N N 15 117.929 0.005 . . . . . . . . . . 5555 1 85 . 1 1 15 15 CYS H H 1 8.097 0.005 . . . . . . . . . . 5555 1 86 . 1 1 15 15 CYS HA H 1 4.929 0.003 . . . . . . . . . . 5555 1 87 . 1 1 15 15 CYS HB2 H 1 3.397 0.005 . . . . . . . . . . 5555 1 88 . 1 1 15 15 CYS HB3 H 1 2.999 0.010 . . . . . . . . . . 5555 1 89 . 1 1 16 16 LYS N N 15 116.975 0.008 . . . . . . . . . . 5555 1 90 . 1 1 16 16 LYS H H 1 8.144 0.008 . . . . . . . . . . 5555 1 91 . 1 1 16 16 LYS HA H 1 4.175 0.003 . . . . . . . . . . 5555 1 92 . 1 1 16 16 LYS HB2 H 1 2.209 0.007 . . . . . . . . . . 5555 1 93 . 1 1 16 16 LYS HB3 H 1 1.811 0.010 . . . . . . . . . . 5555 1 94 . 1 1 16 16 LYS HG2 H 1 1.307 0.007 . . . . . . . . . . 5555 1 95 . 1 1 16 16 LYS HG3 H 1 1.197 0.009 . . . . . . . . . . 5555 1 96 . 1 1 16 16 LYS HD2 H 1 1.624 0.006 . . . . . . . . . . 5555 1 97 . 1 1 16 16 LYS HD3 H 1 1.485 0.007 . . . . . . . . . . 5555 1 98 . 1 1 16 16 LYS HE2 H 1 2.975 0.003 . . . . . . . . . . 5555 1 99 . 1 1 17 17 ASP N N 15 121.842 0.011 . . . . . . . . . . 5555 1 100 . 1 1 17 17 ASP H H 1 8.615 0.011 . . . . . . . . . . 5555 1 101 . 1 1 17 17 ASP HA H 1 5.306 0.004 . . . . . . . . . . 5555 1 102 . 1 1 17 17 ASP HB2 H 1 3.090 0.005 . . . . . . . . . . 5555 1 103 . 1 1 17 17 ASP HB3 H 1 2.985 0.012 . . . . . . . . . . 5555 1 104 . 1 1 18 18 GLY N N 15 107.978 0.003 . . . . . . . . . . 5555 1 105 . 1 1 18 18 GLY H H 1 8.576 0.003 . . . . . . . . . . 5555 1 106 . 1 1 18 18 GLY HA2 H 1 4.504 0.001 . . . . . . . . . . 5555 1 107 . 1 1 18 18 GLY HA3 H 1 3.905 0.003 . . . . . . . . . . 5555 1 108 . 1 1 19 19 GLY N N 15 110.712 0.003 . . . . . . . . . . 5555 1 109 . 1 1 19 19 GLY H H 1 8.625 0.003 . . . . . . . . . . 5555 1 110 . 1 1 19 19 GLY HA2 H 1 4.551 0.001 . . . . . . . . . . 5555 1 111 . 1 1 19 19 GLY HA3 H 1 3.671 0.007 . . . . . . . . . . 5555 1 112 . 1 1 20 20 GLU N N 15 125.080 0.001 . . . . . . . . . . 5555 1 113 . 1 1 20 20 GLU H H 1 8.769 0.001 . . . . . . . . . . 5555 1 114 . 1 1 20 20 GLU HA H 1 4.192 0.003 . . . . . . . . . . 5555 1 115 . 1 1 20 20 GLU HB2 H 1 2.086 0.006 . . . . . . . . . . 5555 1 116 . 1 1 20 20 GLU HB3 H 1 2.015 0.009 . . . . . . . . . . 5555 1 117 . 1 1 20 20 GLU HG2 H 1 2.247 0.010 . . . . . . . . . . 5555 1 118 . 1 1 20 20 GLU HG3 H 1 2.170 0.005 . . . . . . . . . . 5555 1 119 . 1 1 21 21 LEU N N 15 124.822 0.006 . . . . . . . . . . 5555 1 120 . 1 1 21 21 LEU H H 1 7.945 0.006 . . . . . . . . . . 5555 1 121 . 1 1 21 21 LEU HA H 1 4.354 0.003 . . . . . . . . . . 5555 1 122 . 1 1 21 21 LEU HB2 H 1 1.441 0.011 . . . . . . . . . . 5555 1 123 . 1 1 21 21 LEU HB3 H 1 0.906 0.007 . . . . . . . . . . 5555 1 124 . 1 1 21 21 LEU HG H 1 1.248 0.008 . . . . . . . . . . 5555 1 125 . 1 1 21 21 LEU HD11 H 1 0.411 0.008 . . . . . . . . . . 5555 1 126 . 1 1 21 21 LEU HD12 H 1 0.411 0.008 . . . . . . . . . . 5555 1 127 . 1 1 21 21 LEU HD13 H 1 0.411 0.008 . . . . . . . . . . 5555 1 128 . 1 1 21 21 LEU HD21 H 1 0.144 0.008 . . . . . . . . . . 5555 1 129 . 1 1 21 21 LEU HD22 H 1 0.144 0.008 . . . . . . . . . . 5555 1 130 . 1 1 21 21 LEU HD23 H 1 0.144 0.008 . . . . . . . . . . 5555 1 131 . 1 1 22 22 LEU N N 15 125.097 0.003 . . . . . . . . . . 5555 1 132 . 1 1 22 22 LEU H H 1 9.014 0.003 . . . . . . . . . . 5555 1 133 . 1 1 22 22 LEU HA H 1 4.339 0.007 . . . . . . . . . . 5555 1 134 . 1 1 22 22 LEU HB2 H 1 1.246 0.007 . . . . . . . . . . 5555 1 135 . 1 1 22 22 LEU HB3 H 1 0.785 0.007 . . . . . . . . . . 5555 1 136 . 1 1 22 22 LEU HG H 1 0.594 0.006 . . . . . . . . . . 5555 1 137 . 1 1 22 22 LEU HD11 H 1 0.377 0.010 . . . . . . . . . . 5555 1 138 . 1 1 22 22 LEU HD12 H 1 0.377 0.010 . . . . . . . . . . 5555 1 139 . 1 1 22 22 LEU HD13 H 1 0.377 0.010 . . . . . . . . . . 5555 1 140 . 1 1 22 22 LEU HD21 H 1 0.628 0.008 . . . . . . . . . . 5555 1 141 . 1 1 22 22 LEU HD22 H 1 0.628 0.008 . . . . . . . . . . 5555 1 142 . 1 1 22 22 LEU HD23 H 1 0.628 0.008 . . . . . . . . . . 5555 1 143 . 1 1 23 23 CYS N N 15 124.354 0.005 . . . . . . . . . . 5555 1 144 . 1 1 23 23 CYS H H 1 8.406 0.005 . . . . . . . . . . 5555 1 145 . 1 1 23 23 CYS HA H 1 4.867 0.003 . . . . . . . . . . 5555 1 146 . 1 1 23 23 CYS HB2 H 1 2.233 0.008 . . . . . . . . . . 5555 1 147 . 1 1 23 23 CYS HB3 H 1 1.559 0.008 . . . . . . . . . . 5555 1 148 . 1 1 24 24 CYS N N 15 126.581 0.006 . . . . . . . . . . 5555 1 149 . 1 1 24 24 CYS H H 1 8.615 0.006 . . . . . . . . . . 5555 1 150 . 1 1 24 24 CYS HA H 1 4.683 0.004 . . . . . . . . . . 5555 1 151 . 1 1 24 24 CYS HB2 H 1 3.875 0.005 . . . . . . . . . . 5555 1 152 . 1 1 24 24 CYS HB3 H 1 2.724 0.006 . . . . . . . . . . 5555 1 153 . 1 1 25 25 ASP N N 15 128.400 0.005 . . . . . . . . . . 5555 1 154 . 1 1 25 25 ASP H H 1 9.181 0.005 . . . . . . . . . . 5555 1 155 . 1 1 25 25 ASP HA H 1 4.889 0.002 . . . . . . . . . . 5555 1 156 . 1 1 25 25 ASP HB2 H 1 2.803 0.010 . . . . . . . . . . 5555 1 157 . 1 1 25 25 ASP HB3 H 1 2.736 0.006 . . . . . . . . . . 5555 1 158 . 1 1 26 26 THR N N 15 111.684 0.002 . . . . . . . . . . 5555 1 159 . 1 1 26 26 THR H H 1 9.690 0.002 . . . . . . . . . . 5555 1 160 . 1 1 26 26 THR HA H 1 4.659 0.004 . . . . . . . . . . 5555 1 161 . 1 1 26 26 THR HG21 H 1 1.056 0.008 . . . . . . . . . . 5555 1 162 . 1 1 26 26 THR HG22 H 1 1.056 0.008 . . . . . . . . . . 5555 1 163 . 1 1 26 26 THR HG23 H 1 1.056 0.008 . . . . . . . . . . 5555 1 164 . 1 1 27 27 CYS N N 15 126.954 0.008 . . . . . . . . . . 5555 1 165 . 1 1 27 27 CYS H H 1 8.247 0.008 . . . . . . . . . . 5555 1 166 . 1 1 27 27 CYS HA H 1 5.039 0.002 . . . . . . . . . . 5555 1 167 . 1 1 27 27 CYS HB2 H 1 3.271 0.010 . . . . . . . . . . 5555 1 168 . 1 1 27 27 CYS HB3 H 1 2.710 0.010 . . . . . . . . . . 5555 1 169 . 1 1 28 28 PRO HA H 1 4.354 0.005 . . . . . . . . . . 5555 1 170 . 1 1 28 28 PRO HB2 H 1 2.213 0.006 . . . . . . . . . . 5555 1 171 . 1 1 28 28 PRO HB3 H 1 1.916 0.009 . . . . . . . . . . 5555 1 172 . 1 1 28 28 PRO HG2 H 1 1.784 0.001 . . . . . . . . . . 5555 1 173 . 1 1 28 28 PRO HD2 H 1 3.732 0.006 . . . . . . . . . . 5555 1 174 . 1 1 28 28 PRO HD3 H 1 3.521 0.007 . . . . . . . . . . 5555 1 175 . 1 1 29 29 SER N N 15 119.235 0.001 . . . . . . . . . . 5555 1 176 . 1 1 29 29 SER H H 1 9.277 0.001 . . . . . . . . . . 5555 1 177 . 1 1 29 29 SER HA H 1 4.433 0.003 . . . . . . . . . . 5555 1 178 . 1 1 29 29 SER HB2 H 1 4.326 0.008 . . . . . . . . . . 5555 1 179 . 1 1 29 29 SER HB3 H 1 3.857 0.008 . . . . . . . . . . 5555 1 180 . 1 1 30 30 SER N N 15 117.497 0.007 . . . . . . . . . . 5555 1 181 . 1 1 30 30 SER H H 1 7.595 0.007 . . . . . . . . . . 5555 1 182 . 1 1 30 30 SER HA H 1 5.730 0.004 . . . . . . . . . . 5555 1 183 . 1 1 30 30 SER HB2 H 1 3.511 0.006 . . . . . . . . . . 5555 1 184 . 1 1 30 30 SER HB3 H 1 3.331 0.008 . . . . . . . . . . 5555 1 185 . 1 1 31 31 TYR N N 15 119.767 0.001 . . . . . . . . . . 5555 1 186 . 1 1 31 31 TYR H H 1 9.168 0.001 . . . . . . . . . . 5555 1 187 . 1 1 31 31 TYR HA H 1 5.536 0.002 . . . . . . . . . . 5555 1 188 . 1 1 31 31 TYR HB2 H 1 2.972 0.006 . . . . . . . . . . 5555 1 189 . 1 1 31 31 TYR HB3 H 1 2.420 0.009 . . . . . . . . . . 5555 1 190 . 1 1 31 31 TYR HD2 H 1 7.111 0.008 . . . . . . . . . . 5555 1 191 . 1 1 31 31 TYR HE2 H 1 6.882 0.010 . . . . . . . . . . 5555 1 192 . 1 1 32 32 HIS N N 15 119.600 0.004 . . . . . . . . . . 5555 1 193 . 1 1 32 32 HIS H H 1 8.654 0.004 . . . . . . . . . . 5555 1 194 . 1 1 32 32 HIS HA H 1 4.881 0.001 . . . . . . . . . . 5555 1 195 . 1 1 32 32 HIS HB2 H 1 3.321 0.005 . . . . . . . . . . 5555 1 196 . 1 1 32 32 HIS HB3 H 1 2.793 0.006 . . . . . . . . . . 5555 1 197 . 1 1 32 32 HIS HE1 H 1 7.464 0.007 . . . . . . . . . . 5555 1 198 . 1 1 32 32 HIS HD2 H 1 7.629 0.001 . . . . . . . . . . 5555 1 199 . 1 1 33 33 ILE N N 15 118.073 0.002 . . . . . . . . . . 5555 1 200 . 1 1 33 33 ILE H H 1 9.204 0.002 . . . . . . . . . . 5555 1 201 . 1 1 33 33 ILE HA H 1 3.886 0.002 . . . . . . . . . . 5555 1 202 . 1 1 33 33 ILE HB H 1 2.087 0.006 . . . . . . . . . . 5555 1 203 . 1 1 33 33 ILE HG21 H 1 0.784 0.008 . . . . . . . . . . 5555 1 204 . 1 1 33 33 ILE HG22 H 1 0.784 0.008 . . . . . . . . . . 5555 1 205 . 1 1 33 33 ILE HG23 H 1 0.784 0.008 . . . . . . . . . . 5555 1 206 . 1 1 33 33 ILE HG12 H 1 1.459 0.008 . . . . . . . . . . 5555 1 207 . 1 1 33 33 ILE HG13 H 1 1.287 0.008 . . . . . . . . . . 5555 1 208 . 1 1 33 33 ILE HD11 H 1 0.636 0.008 . . . . . . . . . . 5555 1 209 . 1 1 33 33 ILE HD12 H 1 0.636 0.008 . . . . . . . . . . 5555 1 210 . 1 1 33 33 ILE HD13 H 1 0.636 0.008 . . . . . . . . . . 5555 1 211 . 1 1 34 34 HIS N N 15 112.654 0.006 . . . . . . . . . . 5555 1 212 . 1 1 34 34 HIS H H 1 7.007 0.006 . . . . . . . . . . 5555 1 213 . 1 1 34 34 HIS HA H 1 4.821 0.010 . . . . . . . . . . 5555 1 214 . 1 1 34 34 HIS HB2 H 1 3.462 0.004 . . . . . . . . . . 5555 1 215 . 1 1 34 34 HIS HB3 H 1 3.121 0.005 . . . . . . . . . . 5555 1 216 . 1 1 34 34 HIS HD2 H 1 7.174 0.002 . . . . . . . . . . 5555 1 217 . 1 1 34 34 HIS HE1 H 1 7.630 0.010 . . . . . . . . . . 5555 1 218 . 1 1 35 35 CYS N N 15 121.387 0.007 . . . . . . . . . . 5555 1 219 . 1 1 35 35 CYS H H 1 7.363 0.007 . . . . . . . . . . 5555 1 220 . 1 1 35 35 CYS HA H 1 4.445 0.007 . . . . . . . . . . 5555 1 221 . 1 1 35 35 CYS HB2 H 1 3.279 0.007 . . . . . . . . . . 5555 1 222 . 1 1 35 35 CYS HB3 H 1 2.873 0.007 . . . . . . . . . . 5555 1 223 . 1 1 36 36 LEU N N 15 120.563 0.006 . . . . . . . . . . 5555 1 224 . 1 1 36 36 LEU H H 1 6.501 0.006 . . . . . . . . . . 5555 1 225 . 1 1 36 36 LEU HA H 1 4.183 0.002 . . . . . . . . . . 5555 1 226 . 1 1 36 36 LEU HB2 H 1 1.466 0.008 . . . . . . . . . . 5555 1 227 . 1 1 36 36 LEU HG H 1 1.731 0.009 . . . . . . . . . . 5555 1 228 . 1 1 36 36 LEU HD11 H 1 0.836 0.008 . . . . . . . . . . 5555 1 229 . 1 1 36 36 LEU HD12 H 1 0.836 0.008 . . . . . . . . . . 5555 1 230 . 1 1 36 36 LEU HD13 H 1 0.836 0.008 . . . . . . . . . . 5555 1 231 . 1 1 36 36 LEU HD21 H 1 0.550 0.009 . . . . . . . . . . 5555 1 232 . 1 1 36 36 LEU HD22 H 1 0.550 0.009 . . . . . . . . . . 5555 1 233 . 1 1 36 36 LEU HD23 H 1 0.550 0.009 . . . . . . . . . . 5555 1 234 . 1 1 37 37 ASN N N 15 116.876 0.001 . . . . . . . . . . 5555 1 235 . 1 1 37 37 ASN ND2 N 15 113.119 0.001 . . . . . . . . . . 5555 1 236 . 1 1 37 37 ASN H H 1 8.297 0.001 . . . . . . . . . . 5555 1 237 . 1 1 37 37 ASN HA H 1 4.996 0.002 . . . . . . . . . . 5555 1 238 . 1 1 37 37 ASN HB2 H 1 2.916 0.008 . . . . . . . . . . 5555 1 239 . 1 1 37 37 ASN HB3 H 1 2.620 0.010 . . . . . . . . . . 5555 1 240 . 1 1 37 37 ASN HD21 H 1 7.594 0.002 . . . . . . . . . . 5555 1 241 . 1 1 37 37 ASN HD22 H 1 6.915 0.007 . . . . . . . . . . 5555 1 242 . 1 1 38 38 PRO HA H 1 5.096 0.004 . . . . . . . . . . 5555 1 243 . 1 1 38 38 PRO HB2 H 1 2.445 0.006 . . . . . . . . . . 5555 1 244 . 1 1 38 38 PRO HB3 H 1 2.072 0.009 . . . . . . . . . . 5555 1 245 . 1 1 38 38 PRO HG2 H 1 2.121 0.002 . . . . . . . . . . 5555 1 246 . 1 1 38 38 PRO HG3 H 1 2.015 0.003 . . . . . . . . . . 5555 1 247 . 1 1 38 38 PRO HD2 H 1 3.801 0.006 . . . . . . . . . . 5555 1 248 . 1 1 38 38 PRO HD3 H 1 3.694 0.008 . . . . . . . . . . 5555 1 249 . 1 1 39 39 PRO HA H 1 4.434 0.002 . . . . . . . . . . 5555 1 250 . 1 1 39 39 PRO HB2 H 1 2.303 0.005 . . . . . . . . . . 5555 1 251 . 1 1 39 39 PRO HB3 H 1 1.858 0.002 . . . . . . . . . . 5555 1 252 . 1 1 39 39 PRO HG2 H 1 2.084 0.001 . . . . . . . . . . 5555 1 253 . 1 1 39 39 PRO HD2 H 1 3.791 0.006 . . . . . . . . . . 5555 1 254 . 1 1 39 39 PRO HD3 H 1 3.686 0.005 . . . . . . . . . . 5555 1 255 . 1 1 40 40 LEU N N 15 121.573 0.001 . . . . . . . . . . 5555 1 256 . 1 1 40 40 LEU H H 1 7.554 0.001 . . . . . . . . . . 5555 1 257 . 1 1 40 40 LEU HA H 1 4.835 0.003 . . . . . . . . . . 5555 1 258 . 1 1 40 40 LEU HB2 H 1 1.533 0.005 . . . . . . . . . . 5555 1 259 . 1 1 40 40 LEU HB3 H 1 1.450 0.009 . . . . . . . . . . 5555 1 260 . 1 1 40 40 LEU HG H 1 1.752 0.007 . . . . . . . . . . 5555 1 261 . 1 1 40 40 LEU HD11 H 1 0.924 0.008 . . . . . . . . . . 5555 1 262 . 1 1 40 40 LEU HD12 H 1 0.924 0.008 . . . . . . . . . . 5555 1 263 . 1 1 40 40 LEU HD13 H 1 0.924 0.008 . . . . . . . . . . 5555 1 264 . 1 1 40 40 LEU HD21 H 1 0.702 0.008 . . . . . . . . . . 5555 1 265 . 1 1 40 40 LEU HD22 H 1 0.702 0.008 . . . . . . . . . . 5555 1 266 . 1 1 40 40 LEU HD23 H 1 0.702 0.008 . . . . . . . . . . 5555 1 267 . 1 1 41 41 PRO HA H 1 4.407 0.004 . . . . . . . . . . 5555 1 268 . 1 1 41 41 PRO HB2 H 1 2.243 0.006 . . . . . . . . . . 5555 1 269 . 1 1 41 41 PRO HB3 H 1 1.839 0.002 . . . . . . . . . . 5555 1 270 . 1 1 41 41 PRO HG2 H 1 2.121 0.001 . . . . . . . . . . 5555 1 271 . 1 1 41 41 PRO HG3 H 1 1.536 0.006 . . . . . . . . . . 5555 1 272 . 1 1 41 41 PRO HD2 H 1 3.905 0.006 . . . . . . . . . . 5555 1 273 . 1 1 41 41 PRO HD3 H 1 3.788 0.010 . . . . . . . . . . 5555 1 274 . 1 1 42 42 GLU N N 15 113.213 0.005 . . . . . . . . . . 5555 1 275 . 1 1 42 42 GLU H H 1 6.981 0.005 . . . . . . . . . . 5555 1 276 . 1 1 42 42 GLU HA H 1 4.404 0.004 . . . . . . . . . . 5555 1 277 . 1 1 42 42 GLU HB2 H 1 1.830 0.008 . . . . . . . . . . 5555 1 278 . 1 1 42 42 GLU HG2 H 1 2.054 0.009 . . . . . . . . . . 5555 1 279 . 1 1 42 42 GLU HG3 H 1 2.013 0.006 . . . . . . . . . . 5555 1 280 . 1 1 43 43 ILE N N 15 124.243 0.002 . . . . . . . . . . 5555 1 281 . 1 1 43 43 ILE H H 1 8.657 0.002 . . . . . . . . . . 5555 1 282 . 1 1 43 43 ILE HA H 1 3.924 0.008 . . . . . . . . . . 5555 1 283 . 1 1 43 43 ILE HB H 1 1.776 0.007 . . . . . . . . . . 5555 1 284 . 1 1 43 43 ILE HG21 H 1 0.903 0.009 . . . . . . . . . . 5555 1 285 . 1 1 43 43 ILE HG22 H 1 0.903 0.009 . . . . . . . . . . 5555 1 286 . 1 1 43 43 ILE HG23 H 1 0.903 0.009 . . . . . . . . . . 5555 1 287 . 1 1 43 43 ILE HG12 H 1 1.589 0.005 . . . . . . . . . . 5555 1 288 . 1 1 43 43 ILE HG13 H 1 1.074 0.007 . . . . . . . . . . 5555 1 289 . 1 1 43 43 ILE HD11 H 1 0.779 0.005 . . . . . . . . . . 5555 1 290 . 1 1 43 43 ILE HD12 H 1 0.779 0.005 . . . . . . . . . . 5555 1 291 . 1 1 43 43 ILE HD13 H 1 0.779 0.005 . . . . . . . . . . 5555 1 292 . 1 1 44 44 PRO HA H 1 4.474 0.004 . . . . . . . . . . 5555 1 293 . 1 1 44 44 PRO HB2 H 1 2.325 0.009 . . . . . . . . . . 5555 1 294 . 1 1 44 44 PRO HB3 H 1 1.964 0.010 . . . . . . . . . . 5555 1 295 . 1 1 44 44 PRO HG2 H 1 1.837 0.008 . . . . . . . . . . 5555 1 296 . 1 1 44 44 PRO HG3 H 1 1.818 0.009 . . . . . . . . . . 5555 1 297 . 1 1 44 44 PRO HD2 H 1 3.674 0.004 . . . . . . . . . . 5555 1 298 . 1 1 44 44 PRO HD3 H 1 3.407 0.006 . . . . . . . . . . 5555 1 299 . 1 1 45 45 ASN N N 15 119.314 0.001 . . . . . . . . . . 5555 1 300 . 1 1 45 45 ASN ND2 N 15 112.216 0.001 . . . . . . . . . . 5555 1 301 . 1 1 45 45 ASN H H 1 8.533 0.001 . . . . . . . . . . 5555 1 302 . 1 1 45 45 ASN HA H 1 4.780 0.003 . . . . . . . . . . 5555 1 303 . 1 1 45 45 ASN HB2 H 1 2.772 0.004 . . . . . . . . . . 5555 1 304 . 1 1 45 45 ASN HD21 H 1 7.585 0.001 . . . . . . . . . . 5555 1 305 . 1 1 45 45 ASN HD22 H 1 6.877 0.010 . . . . . . . . . . 5555 1 306 . 1 1 46 46 GLY N N 15 110.254 0.007 . . . . . . . . . . 5555 1 307 . 1 1 46 46 GLY H H 1 8.090 0.007 . . . . . . . . . . 5555 1 308 . 1 1 46 46 GLY HA2 H 1 4.048 0.001 . . . . . . . . . . 5555 1 309 . 1 1 46 46 GLY HA3 H 1 3.984 0.002 . . . . . . . . . . 5555 1 310 . 1 1 47 47 GLU N N 15 121.768 0.005 . . . . . . . . . . 5555 1 311 . 1 1 47 47 GLU H H 1 8.373 0.005 . . . . . . . . . . 5555 1 312 . 1 1 47 47 GLU HA H 1 4.368 0.006 . . . . . . . . . . 5555 1 313 . 1 1 47 47 GLU HB2 H 1 1.984 0.006 . . . . . . . . . . 5555 1 314 . 1 1 47 47 GLU HB3 H 1 1.895 0.010 . . . . . . . . . . 5555 1 315 . 1 1 47 47 GLU HG2 H 1 2.233 0.007 . . . . . . . . . . 5555 1 316 . 1 1 48 48 TRP N N 15 126.773 0.004 . . . . . . . . . . 5555 1 317 . 1 1 48 48 TRP NE1 N 15 129.513 0.004 . . . . . . . . . . 5555 1 318 . 1 1 48 48 TRP H H 1 9.105 0.004 . . . . . . . . . . 5555 1 319 . 1 1 48 48 TRP HA H 1 4.535 0.004 . . . . . . . . . . 5555 1 320 . 1 1 48 48 TRP HB2 H 1 3.210 0.007 . . . . . . . . . . 5555 1 321 . 1 1 48 48 TRP HB3 H 1 2.962 0.009 . . . . . . . . . . 5555 1 322 . 1 1 48 48 TRP HD1 H 1 7.294 0.006 . . . . . . . . . . 5555 1 323 . 1 1 48 48 TRP HE3 H 1 7.286 0.008 . . . . . . . . . . 5555 1 324 . 1 1 48 48 TRP HE1 H 1 9.815 0.001 . . . . . . . . . . 5555 1 325 . 1 1 48 48 TRP HZ3 H 1 6.645 0.008 . . . . . . . . . . 5555 1 326 . 1 1 48 48 TRP HZ2 H 1 7.109 0.008 . . . . . . . . . . 5555 1 327 . 1 1 48 48 TRP HH2 H 1 6.511 0.008 . . . . . . . . . . 5555 1 328 . 1 1 49 49 LEU N N 15 127.291 0.008 . . . . . . . . . . 5555 1 329 . 1 1 49 49 LEU H H 1 6.847 0.008 . . . . . . . . . . 5555 1 330 . 1 1 49 49 LEU HA H 1 4.895 0.003 . . . . . . . . . . 5555 1 331 . 1 1 49 49 LEU HB2 H 1 1.178 0.009 . . . . . . . . . . 5555 1 332 . 1 1 49 49 LEU HB3 H 1 0.880 0.009 . . . . . . . . . . 5555 1 333 . 1 1 49 49 LEU HG H 1 1.582 0.008 . . . . . . . . . . 5555 1 334 . 1 1 49 49 LEU HD11 H 1 0.817 0.011 . . . . . . . . . . 5555 1 335 . 1 1 49 49 LEU HD12 H 1 0.817 0.011 . . . . . . . . . . 5555 1 336 . 1 1 49 49 LEU HD13 H 1 0.817 0.011 . . . . . . . . . . 5555 1 337 . 1 1 49 49 LEU HD21 H 1 0.742 0.009 . . . . . . . . . . 5555 1 338 . 1 1 49 49 LEU HD22 H 1 0.742 0.009 . . . . . . . . . . 5555 1 339 . 1 1 49 49 LEU HD23 H 1 0.742 0.009 . . . . . . . . . . 5555 1 340 . 1 1 50 50 CYS N N 15 126.871 0.005 . . . . . . . . . . 5555 1 341 . 1 1 50 50 CYS H H 1 9.087 0.005 . . . . . . . . . . 5555 1 342 . 1 1 50 50 CYS HA H 1 3.469 0.007 . . . . . . . . . . 5555 1 343 . 1 1 50 50 CYS HB2 H 1 3.321 0.009 . . . . . . . . . . 5555 1 344 . 1 1 50 50 CYS HB3 H 1 2.428 0.006 . . . . . . . . . . 5555 1 345 . 1 1 51 51 PRO HA H 1 4.184 0.005 . . . . . . . . . . 5555 1 346 . 1 1 51 51 PRO HB2 H 1 2.451 0.005 . . . . . . . . . . 5555 1 347 . 1 1 51 51 PRO HB3 H 1 1.951 0.002 . . . . . . . . . . 5555 1 348 . 1 1 51 51 PRO HG2 H 1 2.070 0.001 . . . . . . . . . . 5555 1 349 . 1 1 51 51 PRO HG3 H 1 1.919 0.014 . . . . . . . . . . 5555 1 350 . 1 1 51 51 PRO HD2 H 1 3.642 0.002 . . . . . . . . . . 5555 1 351 . 1 1 51 51 PRO HD3 H 1 3.510 0.009 . . . . . . . . . . 5555 1 352 . 1 1 52 52 ARG N N 15 118.138 0.002 . . . . . . . . . . 5555 1 353 . 1 1 52 52 ARG H H 1 8.363 0.002 . . . . . . . . . . 5555 1 354 . 1 1 52 52 ARG HA H 1 4.186 0.003 . . . . . . . . . . 5555 1 355 . 1 1 52 52 ARG HB2 H 1 2.402 0.012 . . . . . . . . . . 5555 1 356 . 1 1 52 52 ARG HB3 H 1 1.831 0.009 . . . . . . . . . . 5555 1 357 . 1 1 52 52 ARG HG2 H 1 1.922 0.014 . . . . . . . . . . 5555 1 358 . 1 1 52 52 ARG HG3 H 1 1.784 0.011 . . . . . . . . . . 5555 1 359 . 1 1 52 52 ARG HD2 H 1 3.342 0.008 . . . . . . . . . . 5555 1 360 . 1 1 52 52 ARG HD3 H 1 3.205 0.007 . . . . . . . . . . 5555 1 361 . 1 1 53 53 CYS N N 15 121.987 0.006 . . . . . . . . . . 5555 1 362 . 1 1 53 53 CYS H H 1 8.001 0.006 . . . . . . . . . . 5555 1 363 . 1 1 53 53 CYS HA H 1 4.020 0.006 . . . . . . . . . . 5555 1 364 . 1 1 53 53 CYS HB2 H 1 2.833 0.004 . . . . . . . . . . 5555 1 365 . 1 1 53 53 CYS HB3 H 1 2.627 0.006 . . . . . . . . . . 5555 1 366 . 1 1 54 54 THR N N 15 111.930 0.007 . . . . . . . . . . 5555 1 367 . 1 1 54 54 THR H H 1 7.649 0.007 . . . . . . . . . . 5555 1 368 . 1 1 54 54 THR HA H 1 4.005 0.003 . . . . . . . . . . 5555 1 369 . 1 1 54 54 THR HB H 1 4.050 0.003 . . . . . . . . . . 5555 1 370 . 1 1 54 54 THR HG21 H 1 1.004 0.007 . . . . . . . . . . 5555 1 371 . 1 1 54 54 THR HG22 H 1 1.004 0.007 . . . . . . . . . . 5555 1 372 . 1 1 54 54 THR HG23 H 1 1.004 0.007 . . . . . . . . . . 5555 1 373 . 1 1 55 55 CYS N N 15 122.698 0.001 . . . . . . . . . . 5555 1 374 . 1 1 55 55 CYS H H 1 7.666 0.001 . . . . . . . . . . 5555 1 375 . 1 1 55 55 CYS HA H 1 4.753 0.004 . . . . . . . . . . 5555 1 376 . 1 1 55 55 CYS HB2 H 1 2.912 0.007 . . . . . . . . . . 5555 1 377 . 1 1 56 56 PRO HA H 1 4.388 0.002 . . . . . . . . . . 5555 1 378 . 1 1 56 56 PRO HB2 H 1 2.301 0.004 . . . . . . . . . . 5555 1 379 . 1 1 56 56 PRO HB3 H 1 2.014 0.002 . . . . . . . . . . 5555 1 380 . 1 1 56 56 PRO HG2 H 1 1.965 0.010 . . . . . . . . . . 5555 1 381 . 1 1 56 56 PRO HG3 H 1 1.924 0.007 . . . . . . . . . . 5555 1 382 . 1 1 56 56 PRO HD2 H 1 3.745 0.007 . . . . . . . . . . 5555 1 383 . 1 1 57 57 ALA N N 15 123.105 0.010 . . . . . . . . . . 5555 1 384 . 1 1 57 57 ALA H H 1 8.259 0.010 . . . . . . . . . . 5555 1 385 . 1 1 57 57 ALA HA H 1 4.285 0.002 . . . . . . . . . . 5555 1 386 . 1 1 57 57 ALA HB1 H 1 1.386 0.006 . . . . . . . . . . 5555 1 387 . 1 1 57 57 ALA HB2 H 1 1.386 0.006 . . . . . . . . . . 5555 1 388 . 1 1 57 57 ALA HB3 H 1 1.386 0.006 . . . . . . . . . . 5555 1 389 . 1 1 58 58 LEU N N 15 120.576 0.001 . . . . . . . . . . 5555 1 390 . 1 1 58 58 LEU H H 1 8.045 0.001 . . . . . . . . . . 5555 1 391 . 1 1 58 58 LEU HA H 1 4.339 0.003 . . . . . . . . . . 5555 1 392 . 1 1 58 58 LEU HB2 H 1 1.684 0.008 . . . . . . . . . . 5555 1 393 . 1 1 58 58 LEU HB3 H 1 1.592 0.008 . . . . . . . . . . 5555 1 394 . 1 1 58 58 LEU HG H 1 1.614 0.011 . . . . . . . . . . 5555 1 395 . 1 1 58 58 LEU HD11 H 1 0.928 0.010 . . . . . . . . . . 5555 1 396 . 1 1 58 58 LEU HD12 H 1 0.928 0.010 . . . . . . . . . . 5555 1 397 . 1 1 58 58 LEU HD13 H 1 0.928 0.010 . . . . . . . . . . 5555 1 398 . 1 1 58 58 LEU HD21 H 1 0.869 0.009 . . . . . . . . . . 5555 1 399 . 1 1 58 58 LEU HD22 H 1 0.869 0.009 . . . . . . . . . . 5555 1 400 . 1 1 58 58 LEU HD23 H 1 0.869 0.009 . . . . . . . . . . 5555 1 401 . 1 1 59 59 LYS N N 15 121.843 0.010 . . . . . . . . . . 5555 1 402 . 1 1 59 59 LYS H H 1 8.094 0.010 . . . . . . . . . . 5555 1 403 . 1 1 59 59 LYS HA H 1 4.301 0.010 . . . . . . . . . . 5555 1 404 . 1 1 59 59 LYS HB2 H 1 1.857 0.007 . . . . . . . . . . 5555 1 405 . 1 1 59 59 LYS HB3 H 1 1.675 0.005 . . . . . . . . . . 5555 1 406 . 1 1 59 59 LYS HG2 H 1 1.399 0.010 . . . . . . . . . . 5555 1 407 . 1 1 59 59 LYS HD2 H 1 1.592 0.010 . . . . . . . . . . 5555 1 408 . 1 1 60 60 GLY N N 15 110.323 0.001 . . . . . . . . . . 5555 1 409 . 1 1 60 60 GLY H H 1 8.409 0.001 . . . . . . . . . . 5555 1 410 . 1 1 60 60 GLY HA2 H 1 3.960 0.003 . . . . . . . . . . 5555 1 411 . 1 1 61 61 LYS N N 15 126.105 0.007 . . . . . . . . . . 5555 1 412 . 1 1 61 61 LYS H H 1 7.794 0.007 . . . . . . . . . . 5555 1 413 . 1 1 61 61 LYS HA H 1 4.191 0.001 . . . . . . . . . . 5555 1 414 . 1 1 61 61 LYS HB2 H 1 1.838 0.013 . . . . . . . . . . 5555 1 415 . 1 1 61 61 LYS HB3 H 1 1.741 0.014 . . . . . . . . . . 5555 1 416 . 1 1 61 61 LYS HG2 H 1 1.389 0.010 . . . . . . . . . . 5555 1 417 . 1 1 61 61 LYS HD2 H 1 1.709 0.014 . . . . . . . . . . 5555 1 stop_ save_