data_4182 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4182 _Entry.Title ; Solution Structure of Reduced Clostridium pasteurianum Rubredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-13 _Entry.Accession_date 1998-08-13 _Entry.Last_release_date 2001-08-09 _Entry.Original_release_date 2001-08-09 _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 Ivano Bertini . . . 4182 2 Donald Kurtz . M. Jr. 4182 3 Marly Eidsness . K. . 4182 4 Gaohua Liu . . . 4182 5 Claudio Luchinat . . . 4182 6 Antonio Rosato . . . 4182 7 R. Scott . A. . 4182 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4182 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 285 4182 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-08-09 1998-08-13 original author . 4182 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4181 ferredoxin 4182 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4182 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of Reduced Clostridium pasteurianum Rubredoxin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full 'Journal of Biological Inorganic Chemistry' _Citation.Journal_volume 3 _Citation.Journal_issue 4 _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 401 _Citation.Page_last 410 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ivano Bertini . . . 4182 1 2 Donald Kurtz . M. Jr. 4182 1 3 Marly Eidsness . K. . 4182 1 4 Gaohua Liu . . . 4182 1 5 Claudio Luchinat . . . 4182 1 6 Antonio Rosato . . . 4182 1 7 Robert Scott . A. . 4182 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'nuclear relaxation' 4182 1 paramagnetism 4182 1 rubredoxin 4182 1 'solution structure' 4182 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_reduced_rubredoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_reduced_rubredoxin _Assembly.Entry_ID 4182 _Assembly.ID 1 _Assembly.Name 'reduced rubredoxin' _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 yes _Assembly.Thiol_state 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.18.1.1 _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 4182 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 cprd 1 $cprd . . . native . . . . . 4182 1 2 Fe 2 $FE2 . . . native . . . . . 4182 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID cprd abbreviation 4182 1 'reduced rubredoxin' system 4182 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cprd _Entity.Sf_category entity _Entity.Sf_framecode cprd _Entity.Entry_ID 4182 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'reduced rubredoxin' _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 ; MKKYTCTVCGYIYNPEDGDP DNGVNPGTDFKDIPDDWVCP LCGVGKDQFEEVEE ; _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 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4050 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 2 no BMRB 4051 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 3 no BMRB 4066 . rubredoxin . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 4 no BMRB 4137 . rubredoxin . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 5 no BMRB 4319 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 6 no BMRB 4320 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 7 no PDB 1B13 . "Clostridium Pasteurianum Rubredoxin G10a Mutant" . . . . . 100.00 54 98.15 98.15 2.01e-29 . . . . 4182 1 8 no PDB 1B2J . "Clostridium Pasteurianum Rubredoxin G43a Mutant" . . . . . 100.00 54 98.15 98.15 2.01e-29 . . . . 4182 1 9 no PDB 1BE7 . "Clostridium Pasteurianum Rubredoxin C42s Mutant" . . . . . 100.00 54 98.15 98.15 4.89e-29 . . . . 4182 1 10 no PDB 1BFY . "Solution Structure Of Reduced Clostridium Pasteurianum Rubredoxin, Nmr, 20 Structures" . . . . . 98.15 54 100.00 100.00 7.15e-29 . . . . 4182 1 11 no PDB 1C09 . "Rubredoxin V44a Cp" . . . . . 100.00 54 98.15 98.15 1.62e-29 . . . . 4182 1 12 no PDB 1FHH . "X-Ray Crystal Structure Of Oxidized Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 13 no PDB 1FHM . "X-Ray Crystal Structure Of Reduced Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 14 no PDB 1IRN . "Rubredoxin (zn-substituted) At 1.2 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 15 no PDB 1IRO . "Rubredoxin (Oxidized, Fe(Iii)) At 1.1 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 16 no PDB 1R0F . "Gallium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 17 no PDB 1R0G . "Mercury-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 18 no PDB 1R0H . "Cobalt-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 19 no PDB 1R0I . "Cadmium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 20 no PDB 1R0J . "Nickel-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 21 no PDB 1SMM . "Crystal Structure Of Cp Rd L41a Mutant In Oxidized State" . . . . . 100.00 54 98.15 98.15 3.38e-29 . . . . 4182 1 22 no PDB 1SMU . "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 1 (Drop-Reduced)" . . . . . 100.00 54 98.15 98.15 3.38e-29 . . . . 4182 1 23 no PDB 1SMW . "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 2 (Soaked)" . . . . . 100.00 54 98.15 98.15 3.38e-29 . . . . 4182 1 24 no PDB 1T9O . "Crystal Structure Of V44g Cp Rubredoxin" . . . . . 100.00 54 98.15 98.15 8.42e-29 . . . . 4182 1 25 no PDB 1T9Q . "Crystal Structure Of V44l Cp Rubredoxin" . . . . . 100.00 54 98.15 100.00 1.33e-29 . . . . 4182 1 26 no PDB 4MBS . "Crystal Structure Of The Ccr5 Chemokine Receptor" . . . . . 100.00 414 100.00 100.00 3.47e-35 . . . . 4182 1 27 no PDB 4XNV . "The Human P2y1 Receptor In Complex With Bptu" . . . . . 100.00 421 100.00 100.00 4.74e-35 . . . . 4182 1 28 no PDB 4XNW . "The Human P2y1 Receptor In Complex With Mrs2500" . . . . . 100.00 421 100.00 100.00 4.74e-35 . . . . 4182 1 29 no GB AAA23279 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 30 no GB AJA49845 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 31 no GB AJA53833 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 32 no GB ELP57804 . "Rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 33 no GB KER11884 . "Rubredoxin domain containing protein [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 34 no REF WP_003447684 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 35 no SP P00268 . "RecName: Full=Rubredoxin; Short=Rd" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4182 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID cprd abbreviation 4182 1 'reduced rubredoxin' common 4182 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 . MET . 4182 1 2 . LYS . 4182 1 3 . LYS . 4182 1 4 . TYR . 4182 1 5 . THR . 4182 1 6 . CYS . 4182 1 7 . THR . 4182 1 8 . VAL . 4182 1 9 . CYS . 4182 1 10 . GLY . 4182 1 11 . TYR . 4182 1 12 . ILE . 4182 1 13 . TYR . 4182 1 14 . ASN . 4182 1 15 . PRO . 4182 1 16 . GLU . 4182 1 17 . ASP . 4182 1 18 . GLY . 4182 1 19 . ASP . 4182 1 20 . PRO . 4182 1 21 . ASP . 4182 1 22 . ASN . 4182 1 23 . GLY . 4182 1 24 . VAL . 4182 1 25 . ASN . 4182 1 26 . PRO . 4182 1 27 . GLY . 4182 1 28 . THR . 4182 1 29 . ASP . 4182 1 30 . PHE . 4182 1 31 . LYS . 4182 1 32 . ASP . 4182 1 33 . ILE . 4182 1 34 . PRO . 4182 1 35 . ASP . 4182 1 36 . ASP . 4182 1 37 . TRP . 4182 1 38 . VAL . 4182 1 39 . CYS . 4182 1 40 . PRO . 4182 1 41 . LEU . 4182 1 42 . CYS . 4182 1 43 . GLY . 4182 1 44 . VAL . 4182 1 45 . GLY . 4182 1 46 . LYS . 4182 1 47 . ASP . 4182 1 48 . GLN . 4182 1 49 . PHE . 4182 1 50 . GLU . 4182 1 51 . GLU . 4182 1 52 . VAL . 4182 1 53 . GLU . 4182 1 54 . GLU . 4182 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 . MET 1 1 4182 1 . LYS 2 2 4182 1 . LYS 3 3 4182 1 . TYR 4 4 4182 1 . THR 5 5 4182 1 . CYS 6 6 4182 1 . THR 7 7 4182 1 . VAL 8 8 4182 1 . CYS 9 9 4182 1 . GLY 10 10 4182 1 . TYR 11 11 4182 1 . ILE 12 12 4182 1 . TYR 13 13 4182 1 . ASN 14 14 4182 1 . PRO 15 15 4182 1 . GLU 16 16 4182 1 . ASP 17 17 4182 1 . GLY 18 18 4182 1 . ASP 19 19 4182 1 . PRO 20 20 4182 1 . ASP 21 21 4182 1 . ASN 22 22 4182 1 . GLY 23 23 4182 1 . VAL 24 24 4182 1 . ASN 25 25 4182 1 . PRO 26 26 4182 1 . GLY 27 27 4182 1 . THR 28 28 4182 1 . ASP 29 29 4182 1 . PHE 30 30 4182 1 . LYS 31 31 4182 1 . ASP 32 32 4182 1 . ILE 33 33 4182 1 . PRO 34 34 4182 1 . ASP 35 35 4182 1 . ASP 36 36 4182 1 . TRP 37 37 4182 1 . VAL 38 38 4182 1 . CYS 39 39 4182 1 . PRO 40 40 4182 1 . LEU 41 41 4182 1 . CYS 42 42 4182 1 . GLY 43 43 4182 1 . VAL 44 44 4182 1 . GLY 45 45 4182 1 . LYS 46 46 4182 1 . ASP 47 47 4182 1 . GLN 48 48 4182 1 . PHE 49 49 4182 1 . GLU 50 50 4182 1 . GLU 51 51 4182 1 . VAL 52 52 4182 1 . GLU 53 53 4182 1 . GLU 54 54 4182 1 stop_ save_ save_FE2 _Entity.Sf_category entity _Entity.Sf_framecode FE2 _Entity.Entry_ID 4182 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FE2 _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 FE2 _Entity.Nonpolymer_comp_label $chem_comp_FE2 _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 . FE2 . 4182 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 4182 _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 $cprd . 1501 organism . 'clostridium pasteurianum' 'clostridium pasteurianum' . . Eubacteria . clostridium pasteurianum . . . . . . . . . . . . . . . . . . . . . 4182 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 4182 _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 $cprd . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4182 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FE2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FE2 _Chem_comp.Entry_ID 4182 _Chem_comp.ID FE2 _Chem_comp.Provenance . _Chem_comp.Name 'FE (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FE2 _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 FE2 _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 Fe _Chem_comp.Formula_weight 55.845 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 13:51:02 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 CWYNVVGOOAEACU-UHFFFAOYSA-N InChIKey InChI 1.03 4182 FE2 [Fe++] SMILES CACTVS 3.341 4182 FE2 [Fe++] SMILES_CANONICAL CACTVS 3.341 4182 FE2 [Fe+2] SMILES ACDLabs 10.04 4182 FE2 [Fe+2] SMILES 'OpenEye OEToolkits' 1.5.0 4182 FE2 [Fe+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4182 FE2 InChI=1S/Fe/q+2 InChI InChI 1.03 4182 FE2 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 iron(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 4182 FE2 'iron(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4182 FE2 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 FE . FE . . FE . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4182 FE2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4182 _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 'reduced rubredoxin' . . . 1 $cprd . . . 3.5 4 mM . . . . 4182 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4182 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 4182 1 pH 6.8 0.1 n/a 4182 1 temperature 298 0.1 K 4182 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4182 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Brucker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4182 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Brucker _NMR_spectrometer.Model AMX _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 4182 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_one Brucker Avance . 800 . . . 4182 1 2 NMR_spectrometer_two Brucker AMX . 600 . . . 4182 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 4182 _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 NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4182 1 2 TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4182 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4182 1 4 IR-NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4182 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4182 _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 H2O proton . . . . ppm 4.81 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4182 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4182 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4182 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 MET HA H 1 4.224 . . . . . . . . . . . 4182 1 2 . 1 1 1 1 MET HB3 H 1 2.335 . . . . . . . . . . . 4182 1 3 . 1 1 1 1 MET HB2 H 1 2.085 . . . . . . . . . . . 4182 1 4 . 1 1 1 1 MET HG2 H 1 2.785 . . . . . . . . . . . 4182 1 5 . 1 1 1 1 MET HG3 H 1 2.677 . . . . . . . . . . . 4182 1 6 . 1 1 2 2 LYS H H 1 9.122 . . . . . . . . . . . 4182 1 7 . 1 1 2 2 LYS HA H 1 4.545 . . . . . . . . . . . 4182 1 8 . 1 1 2 2 LYS HB2 H 1 1.932 . . . . . . . . . . . 4182 1 9 . 1 1 2 2 LYS HB3 H 1 1.932 . . . . . . . . . . . 4182 1 10 . 1 1 2 2 LYS HG3 H 1 1.649 . . . . . . . . . . . 4182 1 11 . 1 1 2 2 LYS HG2 H 1 1.548 . . . . . . . . . . . 4182 1 12 . 1 1 2 2 LYS HD2 H 1 1.751 . . . . . . . . . . . 4182 1 13 . 1 1 2 2 LYS HD3 H 1 1.751 . . . . . . . . . . . 4182 1 14 . 1 1 2 2 LYS HE2 H 1 3.093 . . . . . . . . . . . 4182 1 15 . 1 1 2 2 LYS HE3 H 1 3.093 . . . . . . . . . . . 4182 1 16 . 1 1 3 3 LYS H H 1 8.801 . . . . . . . . . . . 4182 1 17 . 1 1 3 3 LYS HA H 1 4.964 . . . . . . . . . . . 4182 1 18 . 1 1 3 3 LYS HB2 H 1 1.665 . . . . . . . . . . . 4182 1 19 . 1 1 3 3 LYS HG3 H 1 1.748 . . . . . . . . . . . 4182 1 20 . 1 1 3 3 LYS HG2 H 1 1.405 . . . . . . . . . . . 4182 1 21 . 1 1 3 3 LYS HB3 H 1 1.825 . . . . . . . . . . . 4182 1 22 . 1 1 3 3 LYS HD2 H 1 1.651 . . . . . . . . . . . 4182 1 23 . 1 1 3 3 LYS HD3 H 1 1.651 . . . . . . . . . . . 4182 1 24 . 1 1 3 3 LYS HE2 H 1 2.896 . . . . . . . . . . . 4182 1 25 . 1 1 3 3 LYS HE3 H 1 2.896 . . . . . . . . . . . 4182 1 26 . 1 1 4 4 TYR H H 1 8.521 . . . . . . . . . . . 4182 1 27 . 1 1 4 4 TYR HA H 1 5.506 . . . . . . . . . . . 4182 1 28 . 1 1 4 4 TYR HB3 H 1 2.809 . . . . . . . . . . . 4182 1 29 . 1 1 4 4 TYR HB2 H 1 2.606 . . . . . . . . . . . 4182 1 30 . 1 1 4 4 TYR HD1 H 1 6.737 . . . . . . . . . . . 4182 1 31 . 1 1 4 4 TYR HD2 H 1 6.737 . . . . . . . . . . . 4182 1 32 . 1 1 4 4 TYR HE1 H 1 6.850 . . . . . . . . . . . 4182 1 33 . 1 1 4 4 TYR HE2 H 1 6.850 . . . . . . . . . . . 4182 1 34 . 1 1 5 5 THR H H 1 10.418 . . . . . . . . . . . 4182 1 35 . 1 1 5 5 THR HB H 1 3.118 . . . . . . . . . . . 4182 1 36 . 1 1 5 5 THR HG21 H 1 2.421 . . . . . . . . . . . 4182 1 37 . 1 1 5 5 THR HG22 H 1 2.421 . . . . . . . . . . . 4182 1 38 . 1 1 5 5 THR HG23 H 1 2.421 . . . . . . . . . . . 4182 1 39 . 1 1 11 11 TYR HB2 H 1 3.224 . . . . . . . . . . . 4182 1 40 . 1 1 11 11 TYR HB3 H 1 3.224 . . . . . . . . . . . 4182 1 41 . 1 1 11 11 TYR HE1 H 1 6.925 . . . . . . . . . . . 4182 1 42 . 1 1 11 11 TYR HD1 H 1 7.213 . . . . . . . . . . . 4182 1 43 . 1 1 11 11 TYR HE2 H 1 6.925 . . . . . . . . . . . 4182 1 44 . 1 1 11 11 TYR HD2 H 1 7.213 . . . . . . . . . . . 4182 1 45 . 1 1 12 12 ILE HA H 1 4.557 . . . . . . . . . . . 4182 1 46 . 1 1 12 12 ILE HB H 1 1.076 . . . . . . . . . . . 4182 1 47 . 1 1 12 12 ILE HG21 H 1 0.586 . . . . . . . . . . . 4182 1 48 . 1 1 12 12 ILE HG22 H 1 0.586 . . . . . . . . . . . 4182 1 49 . 1 1 12 12 ILE HG23 H 1 0.586 . . . . . . . . . . . 4182 1 50 . 1 1 12 12 ILE HG12 H 1 0.920 . . . . . . . . . . . 4182 1 51 . 1 1 12 12 ILE HG13 H 1 0.920 . . . . . . . . . . . 4182 1 52 . 1 1 12 12 ILE HD11 H 1 0.384 . . . . . . . . . . . 4182 1 53 . 1 1 12 12 ILE HD12 H 1 0.384 . . . . . . . . . . . 4182 1 54 . 1 1 12 12 ILE HD13 H 1 0.384 . . . . . . . . . . . 4182 1 55 . 1 1 13 13 TYR H H 1 9.440 . . . . . . . . . . . 4182 1 56 . 1 1 13 13 TYR HA H 1 4.023 . . . . . . . . . . . 4182 1 57 . 1 1 13 13 TYR HB2 H 1 3.077 . . . . . . . . . . . 4182 1 58 . 1 1 13 13 TYR HB3 H 1 3.077 . . . . . . . . . . . 4182 1 59 . 1 1 13 13 TYR HD1 H 1 7.064 . . . . . . . . . . . 4182 1 60 . 1 1 13 13 TYR HE1 H 1 6.372 . . . . . . . . . . . 4182 1 61 . 1 1 13 13 TYR HD2 H 1 7.064 . . . . . . . . . . . 4182 1 62 . 1 1 13 13 TYR HE2 H 1 6.372 . . . . . . . . . . . 4182 1 63 . 1 1 13 13 TYR HH H 1 9.084 . . . . . . . . . . . 4182 1 64 . 1 1 14 14 ASN H H 1 8.211 . . . . . . . . . . . 4182 1 65 . 1 1 14 14 ASN HA H 1 5.002 . . . . . . . . . . . 4182 1 66 . 1 1 14 14 ASN HB3 H 1 2.842 . . . . . . . . . . . 4182 1 67 . 1 1 14 14 ASN HB2 H 1 2.315 . . . . . . . . . . . 4182 1 68 . 1 1 14 14 ASN HD21 H 1 7.339 . . . . . . . . . . . 4182 1 69 . 1 1 14 14 ASN HD22 H 1 7.071 . . . . . . . . . . . 4182 1 70 . 1 1 15 15 PRO HA H 1 4.023 . . . . . . . . . . . 4182 1 71 . 1 1 15 15 PRO HB3 H 1 2.596 . . . . . . . . . . . 4182 1 72 . 1 1 15 15 PRO HB2 H 1 1.927 . . . . . . . . . . . 4182 1 73 . 1 1 15 15 PRO HG3 H 1 2.179 . . . . . . . . . . . 4182 1 74 . 1 1 15 15 PRO HG2 H 1 1.982 . . . . . . . . . . . 4182 1 75 . 1 1 15 15 PRO HD3 H 1 3.971 . . . . . . . . . . . 4182 1 76 . 1 1 15 15 PRO HD2 H 1 3.929 . . . . . . . . . . . 4182 1 77 . 1 1 16 16 GLU H H 1 7.532 . . . . . . . . . . . 4182 1 78 . 1 1 16 16 GLU HA H 1 3.808 . . . . . . . . . . . 4182 1 79 . 1 1 16 16 GLU HB3 H 1 1.845 . . . . . . . . . . . 4182 1 80 . 1 1 16 16 GLU HB2 H 1 1.747 . . . . . . . . . . . 4182 1 81 . 1 1 16 16 GLU HG3 H 1 2.248 . . . . . . . . . . . 4182 1 82 . 1 1 16 16 GLU HG2 H 1 2.173 . . . . . . . . . . . 4182 1 83 . 1 1 17 17 ASP H H 1 7.086 . . . . . . . . . . . 4182 1 84 . 1 1 17 17 ASP HA H 1 4.566 . . . . . . . . . . . 4182 1 85 . 1 1 17 17 ASP HB3 H 1 2.544 . . . . . . . . . . . 4182 1 86 . 1 1 17 17 ASP HB2 H 1 2.446 . . . . . . . . . . . 4182 1 87 . 1 1 18 18 GLY H H 1 7.884 . . . . . . . . . . . 4182 1 88 . 1 1 18 18 GLY HA2 H 1 3.943 . . . . . . . . . . . 4182 1 89 . 1 1 18 18 GLY HA3 H 1 3.506 . . . . . . . . . . . 4182 1 90 . 1 1 19 19 ASP H H 1 8.507 . . . . . . . . . . . 4182 1 91 . 1 1 19 19 ASP HA H 1 4.998 . . . . . . . . . . . 4182 1 92 . 1 1 19 19 ASP HB2 H 1 2.893 . . . . . . . . . . . 4182 1 93 . 1 1 19 19 ASP HB3 H 1 2.893 . . . . . . . . . . . 4182 1 94 . 1 1 20 20 PRO HA H 1 4.116 . . . . . . . . . . . 4182 1 95 . 1 1 20 20 PRO HB3 H 1 2.327 . . . . . . . . . . . 4182 1 96 . 1 1 20 20 PRO HB2 H 1 2.126 . . . . . . . . . . . 4182 1 97 . 1 1 20 20 PRO HG2 H 1 2.031 . . . . . . . . . . . 4182 1 98 . 1 1 20 20 PRO HG3 H 1 2.031 . . . . . . . . . . . 4182 1 99 . 1 1 20 20 PRO HD2 H 1 3.814 . . . . . . . . . . . 4182 1 100 . 1 1 20 20 PRO HD3 H 1 3.768 . . . . . . . . . . . 4182 1 101 . 1 1 21 21 ASP H H 1 9.315 . . . . . . . . . . . 4182 1 102 . 1 1 21 21 ASP HA H 1 4.491 . . . . . . . . . . . 4182 1 103 . 1 1 21 21 ASP HB3 H 1 2.750 . . . . . . . . . . . 4182 1 104 . 1 1 21 21 ASP HB2 H 1 2.651 . . . . . . . . . . . 4182 1 105 . 1 1 22 22 ASN H H 1 7.769 . . . . . . . . . . . 4182 1 106 . 1 1 22 22 ASN HA H 1 5.317 . . . . . . . . . . . 4182 1 107 . 1 1 22 22 ASN HB3 H 1 3.321 . . . . . . . . . . . 4182 1 108 . 1 1 22 22 ASN HB2 H 1 3.173 . . . . . . . . . . . 4182 1 109 . 1 1 22 22 ASN HD22 H 1 7.277 . . . . . . . . . . . 4182 1 110 . 1 1 22 22 ASN HD21 H 1 9.428 . . . . . . . . . . . 4182 1 111 . 1 1 23 23 GLY H H 1 7.696 . . . . . . . . . . . 4182 1 112 . 1 1 23 23 GLY HA3 H 1 4.254 . . . . . . . . . . . 4182 1 113 . 1 1 23 23 GLY HA2 H 1 3.913 . . . . . . . . . . . 4182 1 114 . 1 1 24 24 VAL H H 1 7.510 . . . . . . . . . . . 4182 1 115 . 1 1 24 24 VAL HA H 1 4.230 . . . . . . . . . . . 4182 1 116 . 1 1 24 24 VAL HB H 1 1.924 . . . . . . . . . . . 4182 1 117 . 1 1 24 24 VAL HG11 H 1 0.813 . . . . . . . . . . . 4182 1 118 . 1 1 24 24 VAL HG12 H 1 0.813 . . . . . . . . . . . 4182 1 119 . 1 1 24 24 VAL HG13 H 1 0.813 . . . . . . . . . . . 4182 1 120 . 1 1 24 24 VAL HG21 H 1 0.754 . . . . . . . . . . . 4182 1 121 . 1 1 24 24 VAL HG22 H 1 0.754 . . . . . . . . . . . 4182 1 122 . 1 1 24 24 VAL HG23 H 1 0.754 . . . . . . . . . . . 4182 1 123 . 1 1 25 25 ASN H H 1 8.873 . . . . . . . . . . . 4182 1 124 . 1 1 25 25 ASN HA H 1 4.783 . . . . . . . . . . . 4182 1 125 . 1 1 25 25 ASN HB3 H 1 2.762 . . . . . . . . . . . 4182 1 126 . 1 1 25 25 ASN HB2 H 1 2.458 . . . . . . . . . . . 4182 1 127 . 1 1 25 25 ASN HD22 H 1 7.028 . . . . . . . . . . . 4182 1 128 . 1 1 25 25 ASN HD21 H 1 7.693 . . . . . . . . . . . 4182 1 129 . 1 1 26 26 PRO HA H 1 3.682 . . . . . . . . . . . 4182 1 130 . 1 1 26 26 PRO HB3 H 1 2.407 . . . . . . . . . . . 4182 1 131 . 1 1 26 26 PRO HB2 H 1 1.757 . . . . . . . . . . . 4182 1 132 . 1 1 26 26 PRO HG2 H 1 2.095 . . . . . . . . . . . 4182 1 133 . 1 1 26 26 PRO HG3 H 1 1.976 . . . . . . . . . . . 4182 1 134 . 1 1 26 26 PRO HD2 H 1 3.616 . . . . . . . . . . . 4182 1 135 . 1 1 26 26 PRO HD3 H 1 3.616 . . . . . . . . . . . 4182 1 136 . 1 1 27 27 GLY H H 1 8.659 . . . . . . . . . . . 4182 1 137 . 1 1 27 27 GLY HA3 H 1 4.160 . . . . . . . . . . . 4182 1 138 . 1 1 27 27 GLY HA2 H 1 3.439 . . . . . . . . . . . 4182 1 139 . 1 1 28 28 THR H H 1 7.041 . . . . . . . . . . . 4182 1 140 . 1 1 28 28 THR HA H 1 4.193 . . . . . . . . . . . 4182 1 141 . 1 1 28 28 THR HB H 1 3.800 . . . . . . . . . . . 4182 1 142 . 1 1 28 28 THR HG21 H 1 1.075 . . . . . . . . . . . 4182 1 143 . 1 1 28 28 THR HG22 H 1 1.075 . . . . . . . . . . . 4182 1 144 . 1 1 28 28 THR HG23 H 1 1.075 . . . . . . . . . . . 4182 1 145 . 1 1 28 28 THR HG1 H 1 6.506 . . . . . . . . . . . 4182 1 146 . 1 1 29 29 ASP H H 1 9.437 . . . . . . . . . . . 4182 1 147 . 1 1 29 29 ASP HA H 1 4.623 . . . . . . . . . . . 4182 1 148 . 1 1 29 29 ASP HB2 H 1 2.714 . . . . . . . . . . . 4182 1 149 . 1 1 29 29 ASP HB3 H 1 2.668 . . . . . . . . . . . 4182 1 150 . 1 1 30 30 PHE H H 1 9.566 . . . . . . . . . . . 4182 1 151 . 1 1 30 30 PHE HA H 1 3.322 . . . . . . . . . . . 4182 1 152 . 1 1 30 30 PHE HB2 H 1 2.786 . . . . . . . . . . . 4182 1 153 . 1 1 30 30 PHE HB3 H 1 2.296 . . . . . . . . . . . 4182 1 154 . 1 1 30 30 PHE HZ H 1 6.925 . . . . . . . . . . . 4182 1 155 . 1 1 30 30 PHE HE1 H 1 6.622 . . . . . . . . . . . 4182 1 156 . 1 1 30 30 PHE HE2 H 1 6.622 . . . . . . . . . . . 4182 1 157 . 1 1 30 30 PHE HD1 H 1 6.055 . . . . . . . . . . . 4182 1 158 . 1 1 30 30 PHE HD2 H 1 6.055 . . . . . . . . . . . 4182 1 159 . 1 1 31 31 LYS H H 1 8.997 . . . . . . . . . . . 4182 1 160 . 1 1 31 31 LYS HA H 1 3.860 . . . . . . . . . . . 4182 1 161 . 1 1 31 31 LYS HB2 H 1 1.832 . . . . . . . . . . . 4182 1 162 . 1 1 31 31 LYS HB3 H 1 1.832 . . . . . . . . . . . 4182 1 163 . 1 1 31 31 LYS HG3 H 1 1.449 . . . . . . . . . . . 4182 1 164 . 1 1 31 31 LYS HG2 H 1 1.386 . . . . . . . . . . . 4182 1 165 . 1 1 31 31 LYS HD2 H 1 1.754 . . . . . . . . . . . 4182 1 166 . 1 1 31 31 LYS HD3 H 1 1.754 . . . . . . . . . . . 4182 1 167 . 1 1 31 31 LYS HE2 H 1 3.082 . . . . . . . . . . . 4182 1 168 . 1 1 31 31 LYS HE3 H 1 3.082 . . . . . . . . . . . 4182 1 169 . 1 1 32 32 ASP H H 1 7.760 . . . . . . . . . . . 4182 1 170 . 1 1 32 32 ASP HA H 1 4.615 . . . . . . . . . . . 4182 1 171 . 1 1 32 32 ASP HB3 H 1 2.801 . . . . . . . . . . . 4182 1 172 . 1 1 32 32 ASP HB2 H 1 2.533 . . . . . . . . . . . 4182 1 173 . 1 1 33 33 ILE H H 1 6.917 . . . . . . . . . . . 4182 1 174 . 1 1 33 33 ILE HA H 1 3.669 . . . . . . . . . . . 4182 1 175 . 1 1 33 33 ILE HB H 1 0.695 . . . . . . . . . . . 4182 1 176 . 1 1 33 33 ILE HG21 H 1 0.384 . . . . . . . . . . . 4182 1 177 . 1 1 33 33 ILE HG22 H 1 0.384 . . . . . . . . . . . 4182 1 178 . 1 1 33 33 ILE HG23 H 1 0.384 . . . . . . . . . . . 4182 1 179 . 1 1 33 33 ILE HG13 H 1 1.064 . . . . . . . . . . . 4182 1 180 . 1 1 33 33 ILE HG12 H 1 0.150 . . . . . . . . . . . 4182 1 181 . 1 1 34 34 PRO HA H 1 4.383 . . . . . . . . . . . 4182 1 182 . 1 1 34 34 PRO HB3 H 1 2.515 . . . . . . . . . . . 4182 1 183 . 1 1 34 34 PRO HB2 H 1 2.201 . . . . . . . . . . . 4182 1 184 . 1 1 34 34 PRO HG2 H 1 2.242 . . . . . . . . . . . 4182 1 185 . 1 1 34 34 PRO HG3 H 1 2.062 . . . . . . . . . . . 4182 1 186 . 1 1 34 34 PRO HD3 H 1 3.880 . . . . . . . . . . . 4182 1 187 . 1 1 34 34 PRO HD2 H 1 3.436 . . . . . . . . . . . 4182 1 188 . 1 1 35 35 ASP H H 1 8.450 . . . . . . . . . . . 4182 1 189 . 1 1 35 35 ASP HA H 1 4.321 . . . . . . . . . . . 4182 1 190 . 1 1 35 35 ASP HB3 H 1 2.776 . . . . . . . . . . . 4182 1 191 . 1 1 35 35 ASP HB2 H 1 2.663 . . . . . . . . . . . 4182 1 192 . 1 1 36 36 ASP H H 1 8.371 . . . . . . . . . . . 4182 1 193 . 1 1 36 36 ASP HA H 1 4.740 . . . . . . . . . . . 4182 1 194 . 1 1 36 36 ASP HB2 H 1 3.043 . . . . . . . . . . . 4182 1 195 . 1 1 36 36 ASP HB3 H 1 2.761 . . . . . . . . . . . 4182 1 196 . 1 1 37 37 TRP H H 1 7.885 . . . . . . . . . . . 4182 1 197 . 1 1 37 37 TRP HA H 1 4.662 . . . . . . . . . . . 4182 1 198 . 1 1 37 37 TRP HB2 H 1 3.257 . . . . . . . . . . . 4182 1 199 . 1 1 37 37 TRP HB3 H 1 3.207 . . . . . . . . . . . 4182 1 200 . 1 1 37 37 TRP HD1 H 1 7.428 . . . . . . . . . . . 4182 1 201 . 1 1 37 37 TRP HE3 H 1 7.176 . . . . . . . . . . . 4182 1 202 . 1 1 37 37 TRP HE1 H 1 11.811 . . . . . . . . . . . 4182 1 203 . 1 1 37 37 TRP HZ3 H 1 6.932 . . . . . . . . . . . 4182 1 204 . 1 1 37 37 TRP HZ2 H 1 7.350 . . . . . . . . . . . 4182 1 205 . 1 1 37 37 TRP HH2 H 1 7.068 . . . . . . . . . . . 4182 1 206 . 1 1 38 38 VAL H H 1 7.217 . . . . . . . . . . . 4182 1 207 . 1 1 38 38 VAL HA H 1 4.496 . . . . . . . . . . . 4182 1 208 . 1 1 38 38 VAL HB H 1 1.963 . . . . . . . . . . . 4182 1 209 . 1 1 40 40 PRO HB2 H 1 2.039 . . . . . . . . . . . 4182 1 210 . 1 1 40 40 PRO HB3 H 1 1.964 . . . . . . . . . . . 4182 1 211 . 1 1 40 40 PRO HG2 H 1 1.295 . . . . . . . . . . . 4182 1 212 . 1 1 40 40 PRO HD2 H 1 3.485 . . . . . . . . . . . 4182 1 213 . 1 1 40 40 PRO HD3 H 1 3.485 . . . . . . . . . . . 4182 1 214 . 1 1 41 41 LEU HG H 1 1.743 . . . . . . . . . . . 4182 1 215 . 1 1 41 41 LEU HD11 H 1 0.940 . . . . . . . . . . . 4182 1 216 . 1 1 41 41 LEU HD12 H 1 0.940 . . . . . . . . . . . 4182 1 217 . 1 1 41 41 LEU HD13 H 1 0.940 . . . . . . . . . . . 4182 1 218 . 1 1 41 41 LEU HD21 H 1 1.125 . . . . . . . . . . . 4182 1 219 . 1 1 41 41 LEU HD22 H 1 1.125 . . . . . . . . . . . 4182 1 220 . 1 1 41 41 LEU HD23 H 1 1.125 . . . . . . . . . . . 4182 1 221 . 1 1 43 43 GLY H H 1 8.047 . . . . . . . . . . . 4182 1 222 . 1 1 43 43 GLY HA2 H 1 4.388 . . . . . . . . . . . 4182 1 223 . 1 1 45 45 GLY H H 1 6.946 . . . . . . . . . . . 4182 1 224 . 1 1 45 45 GLY HA2 H 1 4.415 . . . . . . . . . . . 4182 1 225 . 1 1 45 45 GLY HA3 H 1 3.615 . . . . . . . . . . . 4182 1 226 . 1 1 46 46 LYS H H 1 8.424 . . . . . . . . . . . 4182 1 227 . 1 1 46 46 LYS HA H 1 4.137 . . . . . . . . . . . 4182 1 228 . 1 1 46 46 LYS HB2 H 1 1.903 . . . . . . . . . . . 4182 1 229 . 1 1 46 46 LYS HB3 H 1 1.903 . . . . . . . . . . . 4182 1 230 . 1 1 46 46 LYS HG2 H 1 1.188 . . . . . . . . . . . 4182 1 231 . 1 1 46 46 LYS HG3 H 1 1.188 . . . . . . . . . . . 4182 1 232 . 1 1 46 46 LYS HD2 H 1 1.449 . . . . . . . . . . . 4182 1 233 . 1 1 46 46 LYS HD3 H 1 1.336 . . . . . . . . . . . 4182 1 234 . 1 1 46 46 LYS HE2 H 1 2.319 . . . . . . . . . . . 4182 1 235 . 1 1 46 46 LYS HE3 H 1 1.672 . . . . . . . . . . . 4182 1 236 . 1 1 46 46 LYS HZ1 H 1 7.001 . . . . . . . . . . . 4182 1 237 . 1 1 46 46 LYS HZ2 H 1 7.001 . . . . . . . . . . . 4182 1 238 . 1 1 46 46 LYS HZ3 H 1 7.001 . . . . . . . . . . . 4182 1 239 . 1 1 47 47 ASP H H 1 8.545 . . . . . . . . . . . 4182 1 240 . 1 1 47 47 ASP HA H 1 4.388 . . . . . . . . . . . 4182 1 241 . 1 1 47 47 ASP HB2 H 1 2.525 . . . . . . . . . . . 4182 1 242 . 1 1 47 47 ASP HB3 H 1 2.525 . . . . . . . . . . . 4182 1 243 . 1 1 48 48 GLN H H 1 7.228 . . . . . . . . . . . 4182 1 244 . 1 1 48 48 GLN HA H 1 3.891 . . . . . . . . . . . 4182 1 245 . 1 1 49 49 PHE HA H 1 6.517 . . . . . . . . . . . 4182 1 246 . 1 1 49 49 PHE HB3 H 1 4.049 . . . . . . . . . . . 4182 1 247 . 1 1 49 49 PHE HB2 H 1 3.121 . . . . . . . . . . . 4182 1 248 . 1 1 49 49 PHE HE1 H 1 7.155 . . . . . . . . . . . 4182 1 249 . 1 1 49 49 PHE HZ H 1 7.403 . . . . . . . . . . . 4182 1 250 . 1 1 49 49 PHE HE2 H 1 7.150 . . . . . . . . . . . 4182 1 251 . 1 1 49 49 PHE HD1 H 1 6.870 . . . . . . . . . . . 4182 1 252 . 1 1 49 49 PHE HD2 H 1 6.870 . . . . . . . . . . . 4182 1 253 . 1 1 50 50 GLU H H 1 10.076 . . . . . . . . . . . 4182 1 254 . 1 1 50 50 GLU HA H 1 5.184 . . . . . . . . . . . 4182 1 255 . 1 1 50 50 GLU HB3 H 1 2.392 . . . . . . . . . . . 4182 1 256 . 1 1 50 50 GLU HB2 H 1 2.339 . . . . . . . . . . . 4182 1 257 . 1 1 50 50 GLU HG2 H 1 2.750 . . . . . . . . . . . 4182 1 258 . 1 1 50 50 GLU HG3 H 1 2.630 . . . . . . . . . . . 4182 1 259 . 1 1 51 51 GLU H H 1 9.044 . . . . . . . . . . . 4182 1 260 . 1 1 51 51 GLU HA H 1 3.489 . . . . . . . . . . . 4182 1 261 . 1 1 51 51 GLU HB2 H 1 1.814 . . . . . . . . . . . 4182 1 262 . 1 1 51 51 GLU HB3 H 1 1.814 . . . . . . . . . . . 4182 1 263 . 1 1 51 51 GLU HG3 H 1 2.039 . . . . . . . . . . . 4182 1 264 . 1 1 51 51 GLU HG2 H 1 1.942 . . . . . . . . . . . 4182 1 265 . 1 1 52 52 VAL H H 1 8.482 . . . . . . . . . . . 4182 1 266 . 1 1 52 52 VAL HA H 1 4.239 . . . . . . . . . . . 4182 1 267 . 1 1 52 52 VAL HB H 1 2.064 . . . . . . . . . . . 4182 1 268 . 1 1 52 52 VAL HG21 H 1 1.118 . . . . . . . . . . . 4182 1 269 . 1 1 52 52 VAL HG22 H 1 1.118 . . . . . . . . . . . 4182 1 270 . 1 1 52 52 VAL HG23 H 1 1.118 . . . . . . . . . . . 4182 1 271 . 1 1 52 52 VAL HG11 H 1 1.077 . . . . . . . . . . . 4182 1 272 . 1 1 52 52 VAL HG12 H 1 1.077 . . . . . . . . . . . 4182 1 273 . 1 1 52 52 VAL HG13 H 1 1.077 . . . . . . . . . . . 4182 1 274 . 1 1 53 53 GLU H H 1 8.785 . . . . . . . . . . . 4182 1 275 . 1 1 53 53 GLU HA H 1 4.473 . . . . . . . . . . . 4182 1 276 . 1 1 53 53 GLU HB2 H 1 2.183 . . . . . . . . . . . 4182 1 277 . 1 1 53 53 GLU HB3 H 1 2.058 . . . . . . . . . . . 4182 1 278 . 1 1 53 53 GLU HG3 H 1 2.457 . . . . . . . . . . . 4182 1 279 . 1 1 53 53 GLU HG2 H 1 2.390 . . . . . . . . . . . 4182 1 280 . 1 1 54 54 GLU H H 1 8.140 . . . . . . . . . . . 4182 1 281 . 1 1 54 54 GLU HA H 1 4.262 . . . . . . . . . . . 4182 1 282 . 1 1 54 54 GLU HB2 H 1 1.961 . . . . . . . . . . . 4182 1 283 . 1 1 54 54 GLU HB3 H 1 1.961 . . . . . . . . . . . 4182 1 284 . 1 1 54 54 GLU HG2 H 1 2.276 . . . . . . . . . . . 4182 1 285 . 1 1 54 54 GLU HG3 H 1 2.120 . . . . . . . . . . . 4182 1 stop_ save_