data_16849 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16849 _Entry.Title ; NMR Structure of Ni Substitued Desulfovibrio vulgaris Rubredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-08 _Entry.Accession_date 2010-04-08 _Entry.Last_release_date 2010-05-19 _Entry.Original_release_date 2010-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Sofia Nunes . G. . 16849 2 Brian Volkman . F. . 16849 3 Jose Moura . J.G. . 16849 4 Isabel Moura . . . 16849 5 Anjos Macedo . L. . 16849 6 John Markley . L. . 16849 7 Iven Duarte . C. . 16849 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16849 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'electron transport' . 16849 [Fe-4S] . 16849 iron . 16849 metal-binding . 16849 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16849 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 304 16849 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 . . 2010-05-19 2010-04-08 original author . 16849 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KKD 'BMRB Entry Tracking System' 16849 PDB 2QL0 'NMR stucture of the Zn substituted form of the same protein' 16849 PDB 8RXN 'X-ray stucture of same protein but with native Fe centre' 16849 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16849 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19997764 _Citation.Full_citation . _Citation.Title 'An NMR structural study of nickel-substituted 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 15 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 409 _Citation.Page_last 420 _Citation.Year 2010 _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 Brian Goodfellow . J. . 16849 1 2 Iven Duarte . C.N. . 16849 1 3 Anjos Macedo . L. . 16849 1 4 Brian Volkman . F. . 16849 1 5 Sofia Nunes . G. . 16849 1 6 I. Moura . . . 16849 1 7 John Markley . L. . 16849 1 8 Jose Moura . J.G. . 16849 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16849 _Assembly.ID 1 _Assembly.Name rubredoxin _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 rubredoxin 1 $rubredoxin A . yes native no no . . . 16849 1 2 'Nickel II ion' 2 $NI B . no native no no . . . 16849 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rubredoxin _Entity.Sf_category entity _Entity.Sf_framecode rubredoxin _Entity.Entry_ID 16849 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rubredoxin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKKYVCTVCGYEYDPAEGDP DNGVKPGTSFDDLPADWVCP VCGAPKSEFEAA ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5618.896 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 15374 . rubredoxin . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 2 no BMRB 15375 . rubredoxin . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 3 no PDB 1RB9 . "Rubredoxin From Desulfovibrio Vulgaris Refined Anisotropically At 0.92 Angstroms Resolution" . . . . . 98.08 52 100.00 100.00 1.82e-27 . . . . 16849 1 4 no PDB 2KKD . "Nmr Structure Of Ni Substitued Desulfovibrio Vulgaris Rubredoxin" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 5 no PDB 2QL0 . "Zinc-Substituted Rubredoxin From Desulfovibrio Vulgaris" . . . . . 98.08 52 100.00 100.00 7.98e-28 . . . . 16849 1 6 no PDB 7RXN . "Structure Of Rubredoxin From Desulfovibrio Vulgaris At 1.5 A Resolution" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 7 no PDB 8RXN . "Refinement Of Rubredoxin From Desulfovibrio Vulgaris At 1.0 Angstroms With And Without Restraints" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 8 no GB AAA21088 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 9 no GB AAA23381 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 10 no GB AAA64798 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 11 no GB AAS97654 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 12 no GB ABM27227 . "Rubredoxin-type Fe(Cys)4 protein [Desulfovibrio vulgaris DP4]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 13 no REF WP_010940442 . "rubredoxin [Desulfovibrio vulgaris]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 14 no REF YP_012394 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 1 15 no SP P00269 . "RecName: Full=Rubredoxin; Short=Rd" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 16849 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 . 16849 1 2 . LYS . 16849 1 3 . LYS . 16849 1 4 . TYR . 16849 1 5 . VAL . 16849 1 6 . CYS . 16849 1 7 . THR . 16849 1 8 . VAL . 16849 1 9 . CYS . 16849 1 10 . GLY . 16849 1 11 . TYR . 16849 1 12 . GLU . 16849 1 13 . TYR . 16849 1 14 . ASP . 16849 1 15 . PRO . 16849 1 16 . ALA . 16849 1 17 . GLU . 16849 1 18 . GLY . 16849 1 19 . ASP . 16849 1 20 . PRO . 16849 1 21 . ASP . 16849 1 22 . ASN . 16849 1 23 . GLY . 16849 1 24 . VAL . 16849 1 25 . LYS . 16849 1 26 . PRO . 16849 1 27 . GLY . 16849 1 28 . THR . 16849 1 29 . SER . 16849 1 30 . PHE . 16849 1 31 . ASP . 16849 1 32 . ASP . 16849 1 33 . LEU . 16849 1 34 . PRO . 16849 1 35 . ALA . 16849 1 36 . ASP . 16849 1 37 . TRP . 16849 1 38 . VAL . 16849 1 39 . CYS . 16849 1 40 . PRO . 16849 1 41 . VAL . 16849 1 42 . CYS . 16849 1 43 . GLY . 16849 1 44 . ALA . 16849 1 45 . PRO . 16849 1 46 . LYS . 16849 1 47 . SER . 16849 1 48 . GLU . 16849 1 49 . PHE . 16849 1 50 . GLU . 16849 1 51 . ALA . 16849 1 52 . ALA . 16849 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 16849 1 . LYS 2 2 16849 1 . LYS 3 3 16849 1 . TYR 4 4 16849 1 . VAL 5 5 16849 1 . CYS 6 6 16849 1 . THR 7 7 16849 1 . VAL 8 8 16849 1 . CYS 9 9 16849 1 . GLY 10 10 16849 1 . TYR 11 11 16849 1 . GLU 12 12 16849 1 . TYR 13 13 16849 1 . ASP 14 14 16849 1 . PRO 15 15 16849 1 . ALA 16 16 16849 1 . GLU 17 17 16849 1 . GLY 18 18 16849 1 . ASP 19 19 16849 1 . PRO 20 20 16849 1 . ASP 21 21 16849 1 . ASN 22 22 16849 1 . GLY 23 23 16849 1 . VAL 24 24 16849 1 . LYS 25 25 16849 1 . PRO 26 26 16849 1 . GLY 27 27 16849 1 . THR 28 28 16849 1 . SER 29 29 16849 1 . PHE 30 30 16849 1 . ASP 31 31 16849 1 . ASP 32 32 16849 1 . LEU 33 33 16849 1 . PRO 34 34 16849 1 . ALA 35 35 16849 1 . ASP 36 36 16849 1 . TRP 37 37 16849 1 . VAL 38 38 16849 1 . CYS 39 39 16849 1 . PRO 40 40 16849 1 . VAL 41 41 16849 1 . CYS 42 42 16849 1 . GLY 43 43 16849 1 . ALA 44 44 16849 1 . PRO 45 45 16849 1 . LYS 46 46 16849 1 . SER 47 47 16849 1 . GLU 48 48 16849 1 . PHE 49 49 16849 1 . GLU 50 50 16849 1 . ALA 51 51 16849 1 . ALA 52 52 16849 1 stop_ save_ save_NI _Entity.Sf_category entity _Entity.Sf_framecode NI _Entity.Entry_ID 16849 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NI _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 NI _Entity.Nonpolymer_comp_label $chem_comp_NI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . NI . 16849 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 16849 _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 $rubredoxin . 881 organism . 'Desulfovibrio vulgaris' 'Desulfovibrio vulgaris' . . Bacteria . Desulfovibrio vulgaris 'Hidenborough/ATCC 29579/NCIMB 8303' . . . . . . . . . . . . . . . . . . . . 16849 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 16849 _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 $rubredoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pT7-7 . . . . . . 16849 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NI _Chem_comp.Entry_ID 16849 _Chem_comp.ID NI _Chem_comp.Provenance . _Chem_comp.Name 'NICKEL (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NI _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NI _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 no _Chem_comp.Aromatic no _Chem_comp.Formula Ni _Chem_comp.Formula_weight 58.693 _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 Tue Jun 9 15:25:25 2009 ; _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 InChI=1/Ni/q+2 InChI InChI 1.02b 16849 NI [Ni++] SMILES CACTVS 3.341 16849 NI [Ni++] SMILES_CANONICAL CACTVS 3.341 16849 NI [Ni+2] SMILES ACDLabs 10.04 16849 NI [Ni+2] SMILES 'OpenEye OEToolkits' 1.5.0 16849 NI [Ni+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16849 NI VEQPNABPJHWNSG-UHFFFAOYAL InChIKey InChI 1.02b 16849 NI 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 nickel(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 16849 NI 'nickel(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16849 NI 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 NI . NI . . NI . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16849 NI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_1 _Sample.Sf_category sample _Sample.Sf_framecode 1 _Sample.Entry_ID 16849 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Ni-rubredoxin U-15N' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 rubredoxin . . . 1 $rubredoxin . . . . . mM . . . . 16849 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16849 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16849 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16849 1 stop_ save_ save_2 _Sample.Sf_category sample _Sample.Sf_framecode 2 _Sample.Entry_ID 16849 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Ni-rubredoxin unlabeled' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 rubredoxin . . . 1 $rubredoxin . . . . . mM . . . . 16849 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16849 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16849 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16849 2 stop_ save_ save_3 _Sample.Sf_category sample _Sample.Sf_framecode 3 _Sample.Entry_ID 16849 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details Ni-rubredoxin _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 rubredoxin . . . 1 $rubredoxin . . . . . mM . . . . 16849 3 2 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 16849 3 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16849 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16849 _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' 0.05 . M 16849 1 pH 7.2 . pH 16849 1 pressure 1 . atm 16849 1 temperature 296 . K 16849 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16849 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G??ntert P.' . . 16849 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16849 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16849 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16849 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16849 _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 spectrometer_1 Bruker DRX . 500 . . . 16849 1 2 spectrometer_2 Bruker DRX . 600 . . . 16849 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 16849 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16849 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16849 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16849 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16849 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16849 1 6 '2D NOESY with fast recycle' no . . . . . . . . . . 2 $2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16849 1 7 '1D NOE difference with super-WEFT' no . . . . . . . . . . 3 $3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16849 1 8 '2D NOESY with fast recycle' no . . . . . . . . . . 3 $3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16849 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16849 1 10 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16849 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16849 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16849 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16849 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16849 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D 1H-15N TOCSY' . . . 16849 1 3 '2D 1H-15N HSQC' . . . 16849 1 5 '2D 1H-1H TOCSY' . . . 16849 1 7 '1D NOE difference with super-WEFT' . . . 16849 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS HA H 1 4.493 0.002 . 1 . . . . 2 LYS HA . 16849 1 2 . 1 1 2 2 LYS HB2 H 1 2.045 0.005 . 2 . . . . 2 LYS HB2 . 16849 1 3 . 1 1 2 2 LYS HB3 H 1 1.975 0.000 . 2 . . . . 2 LYS HB3 . 16849 1 4 . 1 1 2 2 LYS HD2 H 1 1.853 0.007 . 2 . . . . 2 LYS HD2 . 16849 1 5 . 1 1 2 2 LYS HD3 H 1 1.853 0.007 . 2 . . . . 2 LYS HD3 . 16849 1 6 . 1 1 2 2 LYS HE2 H 1 3.108 0.000 . 2 . . . . 2 LYS HE2 . 16849 1 7 . 1 1 2 2 LYS HE3 H 1 3.108 0.000 . 2 . . . . 2 LYS HE3 . 16849 1 8 . 1 1 2 2 LYS HG2 H 1 1.706 0.007 . 2 . . . . 2 LYS HG2 . 16849 1 9 . 1 1 2 2 LYS HG3 H 1 1.596 0.007 . 2 . . . . 2 LYS HG3 . 16849 1 10 . 1 1 3 3 LYS H H 1 8.546 0.004 . 1 . . . . 3 LYS HN . 16849 1 11 . 1 1 3 3 LYS HA H 1 5.217 0.002 . 1 . . . . 3 LYS HA . 16849 1 12 . 1 1 3 3 LYS HB2 H 1 1.902 0.008 . 2 . . . . 3 LYS HB2 . 16849 1 13 . 1 1 3 3 LYS HB3 H 1 1.902 0.008 . 2 . . . . 3 LYS HB3 . 16849 1 14 . 1 1 3 3 LYS HD2 H 1 1.622 0.006 . 2 . . . . 3 LYS HD2 . 16849 1 15 . 1 1 3 3 LYS HD3 H 1 1.543 0.004 . 2 . . . . 3 LYS HD3 . 16849 1 16 . 1 1 3 3 LYS HG2 H 1 1.751 0.006 . 2 . . . . 3 LYS HG2 . 16849 1 17 . 1 1 3 3 LYS HG3 H 1 1.751 0.006 . 2 . . . . 3 LYS HG3 . 16849 1 18 . 1 1 4 4 TYR H H 1 9.122 0.002 . 1 . . . . 4 TYR HN . 16849 1 19 . 1 1 4 4 TYR HA H 1 5.717 0.003 . 1 . . . . 4 TYR HA . 16849 1 20 . 1 1 4 4 TYR HB2 H 1 3.500 0.005 . 2 . . . . 4 TYR HB2 . 16849 1 21 . 1 1 4 4 TYR HB3 H 1 3.672 0.004 . 2 . . . . 4 TYR HB3 . 16849 1 22 . 1 1 4 4 TYR HD1 H 1 7.061 0.003 . 1 . . . . 4 TYR HD1 . 16849 1 23 . 1 1 4 4 TYR HD2 H 1 7.061 0.003 . 1 . . . . 4 TYR HD2 . 16849 1 24 . 1 1 4 4 TYR HE1 H 1 6.904 0.003 . 1 . . . . 4 TYR HE1 . 16849 1 25 . 1 1 4 4 TYR HE2 H 1 6.904 0.003 . 1 . . . . 4 TYR HE2 . 16849 1 26 . 1 1 5 5 VAL H H 1 10.621 0.002 . 1 . . . . 5 VAL HN . 16849 1 27 . 1 1 5 5 VAL HA H 1 7.121 0.003 . 1 . . . . 5 VAL HA . 16849 1 28 . 1 1 5 5 VAL HB H 1 3.016 0.002 . 1 . . . . 5 VAL HB . 16849 1 29 . 1 1 5 5 VAL HG11 H 1 1.785 0.004 . 2 . . . . 5 VAL QG1 . 16849 1 30 . 1 1 5 5 VAL HG12 H 1 1.785 0.004 . 2 . . . . 5 VAL QG1 . 16849 1 31 . 1 1 5 5 VAL HG13 H 1 1.785 0.004 . 2 . . . . 5 VAL QG1 . 16849 1 32 . 1 1 5 5 VAL HG21 H 1 1.956 0.003 . 2 . . . . 5 VAL QG2 . 16849 1 33 . 1 1 5 5 VAL HG22 H 1 1.956 0.003 . 2 . . . . 5 VAL QG2 . 16849 1 34 . 1 1 5 5 VAL HG23 H 1 1.956 0.003 . 2 . . . . 5 VAL QG2 . 16849 1 35 . 1 1 6 6 CYS H H 1 11.340 0.001 . 1 . . . . 6 CYS HN . 16849 1 36 . 1 1 6 6 CYS HA H 1 -9.858 0.001 . 1 . . . . 6 CYS HA . 16849 1 37 . 1 1 6 6 CYS HB2 H 1 199.610 0.001 . 2 . . . . 6 CYS HB2 . 16849 1 38 . 1 1 6 6 CYS HB3 H 1 162.630 0.001 . 2 . . . . 6 CYS HB3 . 16849 1 39 . 1 1 7 7 THR H H 1 7.018 0.003 . 1 . . . . 7 THR HN . 16849 1 40 . 1 1 7 7 THR HA H 1 5.519 0.002 . 1 . . . . 7 THR HA . 16849 1 41 . 1 1 7 7 THR HB H 1 3.339 0.002 . 1 . . . . 7 THR HB . 16849 1 42 . 1 1 7 7 THR HG21 H 1 1.103 0.002 . 1 . . . . 7 THR QG2 . 16849 1 43 . 1 1 7 7 THR HG22 H 1 1.103 0.002 . 1 . . . . 7 THR QG2 . 16849 1 44 . 1 1 7 7 THR HG23 H 1 1.103 0.002 . 1 . . . . 7 THR QG2 . 16849 1 45 . 1 1 8 8 VAL H H 1 14.710 0.002 . 1 . . . . 8 VAL HN . 16849 1 46 . 1 1 8 8 VAL HA H 1 4.991 0.002 . 1 . . . . 8 VAL HA . 16849 1 47 . 1 1 8 8 VAL HB H 1 -27.480 0.002 . 1 . . . . 8 VAL HB . 16849 1 48 . 1 1 8 8 VAL HG11 H 1 -8.398 0.003 . 2 . . . . 8 VAL QG1 . 16849 1 49 . 1 1 8 8 VAL HG12 H 1 -8.398 0.003 . 2 . . . . 8 VAL QG1 . 16849 1 50 . 1 1 8 8 VAL HG13 H 1 -8.398 0.003 . 2 . . . . 8 VAL QG1 . 16849 1 51 . 1 1 8 8 VAL HG21 H 1 -2.300 0.003 . 2 . . . . 8 VAL QG2 . 16849 1 52 . 1 1 8 8 VAL HG22 H 1 -2.300 0.003 . 2 . . . . 8 VAL QG2 . 16849 1 53 . 1 1 8 8 VAL HG23 H 1 -2.300 0.003 . 2 . . . . 8 VAL QG2 . 16849 1 54 . 1 1 9 9 CYS HA H 1 8.785 0.001 . 1 . . . . 9 CYS HA . 16849 1 55 . 1 1 9 9 CYS HB2 H 1 363.580 0.003 . 2 . . . . 9 CYS HB2 . 16849 1 56 . 1 1 9 9 CYS HB3 H 1 363.580 0.003 . 2 . . . . 9 CYS HB3 . 16849 1 57 . 1 1 11 11 TYR HA H 1 0.442 0.000 . 1 . . . . 11 TYR HA . 16849 1 58 . 1 1 11 11 TYR HB2 H 1 -21.230 0.002 . 2 . . . . 11 TYR HB2 . 16849 1 59 . 1 1 11 11 TYR HB3 H 1 -21.230 0.002 . 2 . . . . 11 TYR HB3 . 16849 1 60 . 1 1 11 11 TYR HD1 H 1 0.190 0.010 . 1 . . . . 11 TYR HD1 . 16849 1 61 . 1 1 12 12 GLU H H 1 5.706 0.002 . 1 . . . . 12 GLU HN . 16849 1 62 . 1 1 12 12 GLU HA H 1 5.355 0.005 . 1 . . . . 12 GLU HA . 16849 1 63 . 1 1 12 12 GLU HB2 H 1 1.427 0.005 . 2 . . . . 12 GLU HB2 . 16849 1 64 . 1 1 12 12 GLU HB3 H 1 1.427 0.005 . 2 . . . . 12 GLU HB3 . 16849 1 65 . 1 1 12 12 GLU HG2 H 1 1.870 0.005 . 2 . . . . 12 GLU HG2 . 16849 1 66 . 1 1 12 12 GLU HG3 H 1 2.171 0.003 . 2 . . . . 12 GLU HG3 . 16849 1 67 . 1 1 13 13 TYR H H 1 10.338 0.002 . 1 . . . . 13 TYR HN . 16849 1 68 . 1 1 13 13 TYR HA H 1 4.486 0.000 . 1 . . . . 13 TYR HA . 16849 1 69 . 1 1 13 13 TYR HB2 H 1 4.381 0.005 . 2 . . . . 13 TYR HB2 . 16849 1 70 . 1 1 13 13 TYR HB3 H 1 4.033 0.006 . 2 . . . . 13 TYR HB3 . 16849 1 71 . 1 1 13 13 TYR HD1 H 1 7.643 0.007 . 1 . . . . 13 TYR HD1 . 16849 1 72 . 1 1 13 13 TYR HD2 H 1 7.643 0.007 . 1 . . . . 13 TYR HD2 . 16849 1 73 . 1 1 13 13 TYR HE1 H 1 6.626 0.005 . 1 . . . . 13 TYR HE1 . 16849 1 74 . 1 1 13 13 TYR HE2 H 1 6.626 0.005 . 1 . . . . 13 TYR HE2 . 16849 1 75 . 1 1 13 13 TYR HH H 1 9.005 0.001 . 1 . . . . 13 TYR HH . 16849 1 76 . 1 1 14 14 ASP H H 1 8.284 0.002 . 1 . . . . 14 ASP HN . 16849 1 77 . 1 1 14 14 ASP HA H 1 5.089 0.003 . 1 . . . . 14 ASP HA . 16849 1 78 . 1 1 14 14 ASP HB2 H 1 2.174 0.003 . 2 . . . . 14 ASP HB2 . 16849 1 79 . 1 1 14 14 ASP HB3 H 1 2.641 0.002 . 2 . . . . 14 ASP HB3 . 16849 1 80 . 1 1 15 15 PRO HA H 1 4.148 0.002 . 1 . . . . 15 PRO HA . 16849 1 81 . 1 1 15 15 PRO HB2 H 1 2.322 0.002 . 2 . . . . 15 PRO HB2 . 16849 1 82 . 1 1 15 15 PRO HB3 H 1 2.525 0.008 . 2 . . . . 15 PRO HB3 . 16849 1 83 . 1 1 15 15 PRO HD2 H 1 3.962 0.003 . 2 . . . . 15 PRO HD2 . 16849 1 84 . 1 1 15 15 PRO HD3 H 1 4.250 0.006 . 2 . . . . 15 PRO HD3 . 16849 1 85 . 1 1 15 15 PRO HG2 H 1 2.192 0.001 . 2 . . . . 15 PRO HG2 . 16849 1 86 . 1 1 15 15 PRO HG3 H 1 1.943 0.005 . 2 . . . . 15 PRO HG3 . 16849 1 87 . 1 1 16 16 ALA H H 1 7.905 0.002 . 1 . . . . 16 ALA HN . 16849 1 88 . 1 1 16 16 ALA HA H 1 3.911 0.004 . 1 . . . . 16 ALA HA . 16849 1 89 . 1 1 16 16 ALA HB1 H 1 1.333 0.001 . 1 . . . . 16 ALA QB . 16849 1 90 . 1 1 16 16 ALA HB2 H 1 1.333 0.001 . 1 . . . . 16 ALA QB . 16849 1 91 . 1 1 16 16 ALA HB3 H 1 1.333 0.001 . 1 . . . . 16 ALA QB . 16849 1 92 . 1 1 17 17 GLU H H 1 7.312 0.001 . 1 . . . . 17 GLU HN . 16849 1 93 . 1 1 17 17 GLU HA H 1 4.212 0.005 . 1 . . . . 17 GLU HA . 16849 1 94 . 1 1 17 17 GLU HB2 H 1 1.894 0.004 . 2 . . . . 17 GLU HB2 . 16849 1 95 . 1 1 17 17 GLU HB3 H 1 2.117 0.011 . 2 . . . . 17 GLU HB3 . 16849 1 96 . 1 1 17 17 GLU HG2 H 1 1.719 0.007 . 2 . . . . 17 GLU HG2 . 16849 1 97 . 1 1 17 17 GLU HG3 H 1 1.719 0.007 . 2 . . . . 17 GLU HG3 . 16849 1 98 . 1 1 18 18 GLY H H 1 8.024 0.004 . 1 . . . . 18 GLY HN . 16849 1 99 . 1 1 18 18 GLY HA2 H 1 4.030 0.009 . 2 . . . . 18 GLY HA1 . 16849 1 100 . 1 1 18 18 GLY HA3 H 1 3.487 0.002 . 2 . . . . 18 GLY HA2 . 16849 1 101 . 1 1 19 19 ASP H H 1 8.115 0.001 . 1 . . . . 19 ASP HN . 16849 1 102 . 1 1 19 19 ASP HA H 1 4.919 0.003 . 1 . . . . 19 ASP HA . 16849 1 103 . 1 1 19 19 ASP HB2 H 1 3.018 0.003 . 2 . . . . 19 ASP HB2 . 16849 1 104 . 1 1 19 19 ASP HB3 H 1 2.934 0.005 . 2 . . . . 19 ASP HB3 . 16849 1 105 . 1 1 20 20 PRO HA H 1 4.083 0.003 . 1 . . . . 20 PRO HA . 16849 1 106 . 1 1 20 20 PRO HB2 H 1 1.960 0.008 . 2 . . . . 20 PRO HB2 . 16849 1 107 . 1 1 20 20 PRO HB3 H 1 2.206 0.002 . 2 . . . . 20 PRO HB3 . 16849 1 108 . 1 1 20 20 PRO HD2 H 1 3.726 0.002 . 2 . . . . 20 PRO HD2 . 16849 1 109 . 1 1 20 20 PRO HD3 H 1 3.726 0.002 . 2 . . . . 20 PRO HD3 . 16849 1 110 . 1 1 21 21 ASP H H 1 9.160 0.002 . 1 . . . . 21 ASP HN . 16849 1 111 . 1 1 21 21 ASP HA H 1 4.324 0.009 . 1 . . . . 21 ASP HA . 16849 1 112 . 1 1 21 21 ASP HB2 H 1 2.368 0.004 . 2 . . . . 21 ASP HB2 . 16849 1 113 . 1 1 21 21 ASP HB3 H 1 2.478 0.006 . 2 . . . . 21 ASP HB3 . 16849 1 114 . 1 1 22 22 ASN H H 1 7.583 0.003 . 1 . . . . 22 ASN HN . 16849 1 115 . 1 1 22 22 ASN HA H 1 5.105 0.003 . 1 . . . . 22 ASN HA . 16849 1 116 . 1 1 22 22 ASN HB2 H 1 2.904 0.005 . 2 . . . . 22 ASN HB2 . 16849 1 117 . 1 1 22 22 ASN HB3 H 1 3.110 0.003 . 2 . . . . 22 ASN HB3 . 16849 1 118 . 1 1 22 22 ASN HD21 H 1 9.152 0.001 . 2 . . . . 22 ASN HD21 . 16849 1 119 . 1 1 22 22 ASN HD22 H 1 6.823 0.002 . 2 . . . . 22 ASN HD22 . 16849 1 120 . 1 1 23 23 GLY H H 1 7.680 0.004 . 1 . . . . 23 GLY HN . 16849 1 121 . 1 1 23 23 GLY HA2 H 1 4.229 0.003 . 2 . . . . 23 GLY HA1 . 16849 1 122 . 1 1 23 23 GLY HA3 H 1 3.809 0.002 . 2 . . . . 23 GLY HA2 . 16849 1 123 . 1 1 24 24 VAL H H 1 7.590 0.010 . 1 . . . . 24 VAL HN . 16849 1 124 . 1 1 24 24 VAL HA H 1 4.278 0.003 . 1 . . . . 24 VAL HA . 16849 1 125 . 1 1 24 24 VAL HB H 1 2.053 0.003 . 1 . . . . 24 VAL HB . 16849 1 126 . 1 1 24 24 VAL HG11 H 1 1.025 0.005 . 2 . . . . 24 VAL QG1 . 16849 1 127 . 1 1 24 24 VAL HG12 H 1 1.025 0.005 . 2 . . . . 24 VAL QG1 . 16849 1 128 . 1 1 24 24 VAL HG13 H 1 1.025 0.005 . 2 . . . . 24 VAL QG1 . 16849 1 129 . 1 1 24 24 VAL HG21 H 1 1.094 0.004 . 2 . . . . 24 VAL QG2 . 16849 1 130 . 1 1 24 24 VAL HG22 H 1 1.094 0.004 . 2 . . . . 24 VAL QG2 . 16849 1 131 . 1 1 24 24 VAL HG23 H 1 1.094 0.004 . 2 . . . . 24 VAL QG2 . 16849 1 132 . 1 1 25 25 LYS H H 1 8.634 0.001 . 1 . . . . 25 LYS HN . 16849 1 133 . 1 1 25 25 LYS HA H 1 4.413 0.002 . 1 . . . . 25 LYS HA . 16849 1 134 . 1 1 25 25 LYS HB2 H 1 1.784 0.004 . 2 . . . . 25 LYS HB2 . 16849 1 135 . 1 1 25 25 LYS HB3 H 1 1.784 0.004 . 2 . . . . 25 LYS HB3 . 16849 1 136 . 1 1 25 25 LYS HD2 H 1 1.502 0.010 . 2 . . . . 25 LYS HD2 . 16849 1 137 . 1 1 25 25 LYS HD3 H 1 1.502 0.010 . 2 . . . . 25 LYS HD3 . 16849 1 138 . 1 1 25 25 LYS HE2 H 1 3.018 0.004 . 2 . . . . 25 LYS HE2 . 16849 1 139 . 1 1 25 25 LYS HE3 H 1 3.018 0.004 . 2 . . . . 25 LYS HE3 . 16849 1 140 . 1 1 25 25 LYS HG2 H 1 1.669 0.001 . 2 . . . . 25 LYS HG2 . 16849 1 141 . 1 1 25 25 LYS HG3 H 1 1.669 0.001 . 2 . . . . 25 LYS HG3 . 16849 1 142 . 1 1 26 26 PRO HA H 1 3.671 0.001 . 1 . . . . 26 PRO HA . 16849 1 143 . 1 1 26 26 PRO HB2 H 1 1.701 0.006 . 2 . . . . 26 PRO HB2 . 16849 1 144 . 1 1 26 26 PRO HB3 H 1 2.355 0.003 . 2 . . . . 26 PRO HB3 . 16849 1 145 . 1 1 26 26 PRO HD2 H 1 3.771 0.003 . 2 . . . . 26 PRO HD2 . 16849 1 146 . 1 1 26 26 PRO HD3 H 1 3.579 0.002 . 2 . . . . 26 PRO HD3 . 16849 1 147 . 1 1 26 26 PRO HG2 H 1 2.029 0.002 . 2 . . . . 26 PRO HG2 . 16849 1 148 . 1 1 26 26 PRO HG3 H 1 1.921 0.000 . 2 . . . . 26 PRO HG3 . 16849 1 149 . 1 1 27 27 GLY H H 1 8.747 0.000 . 1 . . . . 27 GLY HN . 16849 1 150 . 1 1 27 27 GLY HA2 H 1 4.213 0.004 . 2 . . . . 27 GLY HA1 . 16849 1 151 . 1 1 27 27 GLY HA3 H 1 3.468 0.005 . 2 . . . . 27 GLY HA2 . 16849 1 152 . 1 1 28 28 THR H H 1 7.221 0.002 . 1 . . . . 28 THR HN . 16849 1 153 . 1 1 28 28 THR HA H 1 4.324 0.008 . 1 . . . . 28 THR HA . 16849 1 154 . 1 1 28 28 THR HB H 1 3.939 0.001 . 1 . . . . 28 THR HB . 16849 1 155 . 1 1 28 28 THR HG1 H 1 6.598 0.007 . 1 . . . . 28 THR HG1 . 16849 1 156 . 1 1 28 28 THR HG21 H 1 1.262 0.002 . 1 . . . . 28 THR QG2 . 16849 1 157 . 1 1 28 28 THR HG22 H 1 1.262 0.002 . 1 . . . . 28 THR QG2 . 16849 1 158 . 1 1 28 28 THR HG23 H 1 1.262 0.002 . 1 . . . . 28 THR QG2 . 16849 1 159 . 1 1 29 29 SER H H 1 9.731 0.001 . 1 . . . . 29 SER HN . 16849 1 160 . 1 1 29 29 SER HA H 1 4.338 0.007 . 1 . . . . 29 SER HA . 16849 1 161 . 1 1 29 29 SER HB2 H 1 4.505 0.001 . 2 . . . . 29 SER HB2 . 16849 1 162 . 1 1 29 29 SER HB3 H 1 4.141 0.004 . 2 . . . . 29 SER HB3 . 16849 1 163 . 1 1 30 30 PHE H H 1 9.874 0.001 . 1 . . . . 30 PHE HN . 16849 1 164 . 1 1 30 30 PHE HA H 1 3.808 0.002 . 1 . . . . 30 PHE HA . 16849 1 165 . 1 1 30 30 PHE HB2 H 1 3.191 0.002 . 2 . . . . 30 PHE HB2 . 16849 1 166 . 1 1 30 30 PHE HB3 H 1 2.755 0.006 . 2 . . . . 30 PHE HB3 . 16849 1 167 . 1 1 30 30 PHE HD1 H 1 6.828 0.002 . 1 . . . . 30 PHE HD1 . 16849 1 168 . 1 1 30 30 PHE HD2 H 1 6.828 0.002 . 1 . . . . 30 PHE HD2 . 16849 1 169 . 1 1 30 30 PHE HE1 H 1 7.532 0.001 . 1 . . . . 30 PHE HE1 . 16849 1 170 . 1 1 30 30 PHE HE2 H 1 7.532 0.001 . 1 . . . . 30 PHE HE2 . 16849 1 171 . 1 1 30 30 PHE HZ H 1 8.057 0.007 . 1 . . . . 30 PHE HZ . 16849 1 172 . 1 1 31 31 ASP H H 1 8.235 0.002 . 1 . . . . 31 ASP HN . 16849 1 173 . 1 1 31 31 ASP HA H 1 4.307 0.004 . 1 . . . . 31 ASP HA . 16849 1 174 . 1 1 31 31 ASP HB2 H 1 2.783 0.003 . 2 . . . . 31 ASP HB2 . 16849 1 175 . 1 1 31 31 ASP HB3 H 1 2.538 0.002 . 2 . . . . 31 ASP HB3 . 16849 1 176 . 1 1 32 32 ASP H H 1 7.583 0.002 . 1 . . . . 32 ASP HN . 16849 1 177 . 1 1 32 32 ASP HA H 1 4.710 0.003 . 1 . . . . 32 ASP HA . 16849 1 178 . 1 1 32 32 ASP HB2 H 1 2.889 0.007 . 2 . . . . 32 ASP HB2 . 16849 1 179 . 1 1 32 32 ASP HB3 H 1 2.626 0.005 . 2 . . . . 32 ASP HB3 . 16849 1 180 . 1 1 33 33 LEU H H 1 7.185 0.001 . 1 . . . . 33 LEU HN . 16849 1 181 . 1 1 33 33 LEU HA H 1 4.118 0.002 . 1 . . . . 33 LEU HA . 16849 1 182 . 1 1 33 33 LEU HB2 H 1 1.117 0.008 . 2 . . . . 33 LEU HB2 . 16849 1 183 . 1 1 33 33 LEU HB3 H 1 0.842 0.005 . 2 . . . . 33 LEU HB3 . 16849 1 184 . 1 1 33 33 LEU HD11 H 1 -0.848 0.004 . 2 . . . . 33 LEU QD1 . 16849 1 185 . 1 1 33 33 LEU HD12 H 1 -0.848 0.004 . 2 . . . . 33 LEU QD1 . 16849 1 186 . 1 1 33 33 LEU HD13 H 1 -0.848 0.004 . 2 . . . . 33 LEU QD1 . 16849 1 187 . 1 1 33 33 LEU HD21 H 1 0.102 0.002 . 2 . . . . 33 LEU QD2 . 16849 1 188 . 1 1 33 33 LEU HD22 H 1 0.102 0.002 . 2 . . . . 33 LEU QD2 . 16849 1 189 . 1 1 33 33 LEU HD23 H 1 0.102 0.002 . 2 . . . . 33 LEU QD2 . 16849 1 190 . 1 1 33 33 LEU HG H 1 1.263 0.002 . 1 . . . . 33 LEU HG . 16849 1 191 . 1 1 34 34 PRO HA H 1 4.524 0.007 . 1 . . . . 34 PRO HA . 16849 1 192 . 1 1 34 34 PRO HB2 H 1 2.326 0.004 . 2 . . . . 34 PRO HB2 . 16849 1 193 . 1 1 34 34 PRO HB3 H 1 2.481 0.006 . 2 . . . . 34 PRO HB3 . 16849 1 194 . 1 1 34 34 PRO HD2 H 1 4.029 0.001 . 2 . . . . 34 PRO HD2 . 16849 1 195 . 1 1 34 34 PRO HD3 H 1 3.554 0.005 . 2 . . . . 34 PRO HD3 . 16849 1 196 . 1 1 34 34 PRO HG2 H 1 2.654 0.008 . 2 . . . . 34 PRO HG2 . 16849 1 197 . 1 1 34 34 PRO HG3 H 1 2.654 0.008 . 2 . . . . 34 PRO HG3 . 16849 1 198 . 1 1 35 35 ALA H H 1 7.909 0.003 . 1 . . . . 35 ALA HN . 16849 1 199 . 1 1 35 35 ALA HA H 1 4.213 0.002 . 1 . . . . 35 ALA HA . 16849 1 200 . 1 1 35 35 ALA HB1 H 1 1.570 0.000 . 1 . . . . 35 ALA QB . 16849 1 201 . 1 1 35 35 ALA HB2 H 1 1.570 0.000 . 1 . . . . 35 ALA QB . 16849 1 202 . 1 1 35 35 ALA HB3 H 1 1.570 0.000 . 1 . . . . 35 ALA QB . 16849 1 203 . 1 1 36 36 ASP H H 1 8.497 0.001 . 1 . . . . 36 ASP HN . 16849 1 204 . 1 1 36 36 ASP HA H 1 4.858 0.003 . 1 . . . . 36 ASP HA . 16849 1 205 . 1 1 36 36 ASP HB2 H 1 2.783 0.000 . 2 . . . . 36 ASP HB2 . 16849 1 206 . 1 1 36 36 ASP HB3 H 1 3.087 0.003 . 2 . . . . 36 ASP HB3 . 16849 1 207 . 1 1 37 37 TRP H H 1 8.165 0.002 . 1 . . . . 37 TRP HN . 16849 1 208 . 1 1 37 37 TRP HA H 1 4.817 0.003 . 1 . . . . 37 TRP HA . 16849 1 209 . 1 1 37 37 TRP HB2 H 1 3.518 0.002 . 2 . . . . 37 TRP HB2 . 16849 1 210 . 1 1 37 37 TRP HB3 H 1 3.624 0.003 . 2 . . . . 37 TRP HB3 . 16849 1 211 . 1 1 37 37 TRP HD1 H 1 7.668 0.002 . 1 . . . . 37 TRP HD1 . 16849 1 212 . 1 1 37 37 TRP HE1 H 1 11.835 0.001 . 1 . . . . 37 TRP HE1 . 16849 1 213 . 1 1 37 37 TRP HE3 H 1 8.150 0.003 . 1 . . . . 37 TRP HE3 . 16849 1 214 . 1 1 37 37 TRP HH2 H 1 9.587 0.002 . 1 . . . . 37 TRP HH2 . 16849 1 215 . 1 1 37 37 TRP HZ2 H 1 8.120 0.005 . 1 . . . . 37 TRP HZ2 . 16849 1 216 . 1 1 37 37 TRP HZ3 H 1 8.711 0.002 . 1 . . . . 37 TRP HZ3 . 16849 1 217 . 1 1 38 38 VAL H H 1 7.429 0.002 . 1 . . . . 38 VAL HN . 16849 1 218 . 1 1 38 38 VAL HA H 1 6.472 0.002 . 1 . . . . 38 VAL HA . 16849 1 219 . 1 1 38 38 VAL HB H 1 3.425 0.006 . 1 . . . . 38 VAL HB . 16849 1 220 . 1 1 38 38 VAL HG11 H 1 1.577 0.005 . 2 . . . . 38 VAL QG1 . 16849 1 221 . 1 1 38 38 VAL HG12 H 1 1.577 0.005 . 2 . . . . 38 VAL QG1 . 16849 1 222 . 1 1 38 38 VAL HG13 H 1 1.577 0.005 . 2 . . . . 38 VAL QG1 . 16849 1 223 . 1 1 38 38 VAL HG21 H 1 1.318 0.002 . 2 . . . . 38 VAL QG2 . 16849 1 224 . 1 1 38 38 VAL HG22 H 1 1.318 0.002 . 2 . . . . 38 VAL QG2 . 16849 1 225 . 1 1 38 38 VAL HG23 H 1 1.318 0.002 . 2 . . . . 38 VAL QG2 . 16849 1 226 . 1 1 39 39 CYS H H 1 11.767 0.003 . 1 . . . . 39 CYS HN . 16849 1 227 . 1 1 39 39 CYS HB2 H 1 189.410 0.003 . 2 . . . . 39 CYS HB2 . 16849 1 228 . 1 1 39 39 CYS HB3 H 1 167.640 0.003 . 2 . . . . 39 CYS HB3 . 16849 1 229 . 1 1 40 40 PRO HA H 1 5.751 0.000 . 1 . . . . 40 PRO HA . 16849 1 230 . 1 1 40 40 PRO HB2 H 1 0.417 0.007 . 2 . . . . 40 PRO HB2 . 16849 1 231 . 1 1 40 40 PRO HB3 H 1 1.534 0.003 . 2 . . . . 40 PRO HB3 . 16849 1 232 . 1 1 40 40 PRO HD2 H 1 4.460 0.000 . 2 . . . . 40 PRO HD2 . 16849 1 233 . 1 1 40 40 PRO HG2 H 1 -1.721 0.002 . 2 . . . . 40 PRO HG2 . 16849 1 234 . 1 1 40 40 PRO HG3 H 1 1.088 0.007 . 2 . . . . 40 PRO HG3 . 16849 1 235 . 1 1 41 41 VAL H H 1 15.050 0.003 . 1 . . . . 41 VAL HN . 16849 1 236 . 1 1 41 41 VAL HA H 1 5.002 0.001 . 1 . . . . 41 VAL HA . 16849 1 237 . 1 1 41 41 VAL HB H 1 -26.120 0.003 . 1 . . . . 41 VAL HB . 16849 1 238 . 1 1 41 41 VAL HG11 H 1 -1.692 0.003 . 2 . . . . 41 VAL QG1 . 16849 1 239 . 1 1 41 41 VAL HG12 H 1 -1.692 0.003 . 2 . . . . 41 VAL QG1 . 16849 1 240 . 1 1 41 41 VAL HG13 H 1 -1.692 0.003 . 2 . . . . 41 VAL QG1 . 16849 1 241 . 1 1 41 41 VAL HG21 H 1 -7.639 0.003 . 2 . . . . 41 VAL QG2 . 16849 1 242 . 1 1 41 41 VAL HG22 H 1 -7.639 0.003 . 2 . . . . 41 VAL QG2 . 16849 1 243 . 1 1 41 41 VAL HG23 H 1 -7.639 0.003 . 2 . . . . 41 VAL QG2 . 16849 1 244 . 1 1 42 42 CYS HA H 1 8.461 0.003 . 1 . . . . 42 CYS HA . 16849 1 245 . 1 1 42 42 CYS HB2 H 1 362.040 0.003 . 2 . . . . 42 CYS HB2 . 16849 1 246 . 1 1 42 42 CYS HB3 H 1 270.560 0.003 . 2 . . . . 42 CYS HB3 . 16849 1 247 . 1 1 43 43 GLY HA2 H 1 6.946 0.006 . 2 . . . . 43 GLY HA1 . 16849 1 248 . 1 1 43 43 GLY HA3 H 1 6.176 0.007 . 2 . . . . 43 GLY HA2 . 16849 1 249 . 1 1 44 44 ALA HA H 1 2.019 0.003 . 1 . . . . 44 ALA HA . 16849 1 250 . 1 1 44 44 ALA HB1 H 1 -14.040 0.003 . 1 . . . . 44 ALA QB . 16849 1 251 . 1 1 44 44 ALA HB2 H 1 -14.040 0.003 . 1 . . . . 44 ALA QB . 16849 1 252 . 1 1 44 44 ALA HB3 H 1 -14.040 0.003 . 1 . . . . 44 ALA QB . 16849 1 253 . 1 1 45 45 PRO HA H 1 5.165 0.006 . 1 . . . . 45 PRO HA . 16849 1 254 . 1 1 45 45 PRO HB2 H 1 2.043 0.000 . 2 . . . . 45 PRO HB2 . 16849 1 255 . 1 1 45 45 PRO HB3 H 1 1.309 0.007 . 2 . . . . 45 PRO HB3 . 16849 1 256 . 1 1 45 45 PRO HG2 H 1 0.959 0.002 . 2 . . . . 45 PRO HG2 . 16849 1 257 . 1 1 45 45 PRO HG3 H 1 1.040 0.004 . 2 . . . . 45 PRO HG3 . 16849 1 258 . 1 1 46 46 LYS H H 1 8.900 0.003 . 1 . . . . 46 LYS HN . 16849 1 259 . 1 1 46 46 LYS HA H 1 5.447 0.006 . 1 . . . . 46 LYS HA . 16849 1 260 . 1 1 46 46 LYS HB2 H 1 2.591 0.010 . 2 . . . . 46 LYS HB2 . 16849 1 261 . 1 1 46 46 LYS HB3 H 1 2.480 0.003 . 2 . . . . 46 LYS HB3 . 16849 1 262 . 1 1 46 46 LYS HD2 H 1 1.814 0.003 . 2 . . . . 46 LYS HD2 . 16849 1 263 . 1 1 46 46 LYS HD3 H 1 1.814 0.003 . 2 . . . . 46 LYS HD3 . 16849 1 264 . 1 1 46 46 LYS HE2 H 1 2.892 0.006 . 2 . . . . 46 LYS HE2 . 16849 1 265 . 1 1 46 46 LYS HE3 H 1 2.892 0.006 . 2 . . . . 46 LYS HE3 . 16849 1 266 . 1 1 46 46 LYS HG2 H 1 2.031 0.011 . 2 . . . . 46 LYS HG2 . 16849 1 267 . 1 1 46 46 LYS HG3 H 1 2.031 0.011 . 2 . . . . 46 LYS HG3 . 16849 1 268 . 1 1 46 46 LYS HZ1 H 1 8.150 0.001 . 1 . . . . 46 LYS HZ1 . 16849 1 269 . 1 1 46 46 LYS HZ2 H 1 8.150 0.001 . 1 . . . . 46 LYS HZ2 . 16849 1 270 . 1 1 46 46 LYS HZ3 H 1 8.150 0.001 . 1 . . . . 46 LYS HZ2 . 16849 1 271 . 1 1 47 47 SER H H 1 8.079 0.005 . 1 . . . . 47 SER HN . 16849 1 272 . 1 1 47 47 SER HA H 1 4.370 0.000 . 1 . . . . 47 SER HA . 16849 1 273 . 1 1 47 47 SER HB2 H 1 3.787 0.000 . 2 . . . . 47 SER HB2 . 16849 1 274 . 1 1 47 47 SER HB3 H 1 3.849 0.000 . 2 . . . . 47 SER HB3 . 16849 1 275 . 1 1 48 48 GLU H H 1 7.891 0.002 . 1 . . . . 48 GLU HN . 16849 1 276 . 1 1 48 48 GLU HA H 1 3.560 0.001 . 1 . . . . 48 GLU HA . 16849 1 277 . 1 1 48 48 GLU HB2 H 1 -1.470 0.002 . 2 . . . . 48 GLU HB2 . 16849 1 278 . 1 1 48 48 GLU HB3 H 1 -1.633 0.002 . 2 . . . . 48 GLU HB3 . 16849 1 279 . 1 1 48 48 GLU HG2 H 1 -0.674 0.001 . 2 . . . . 48 GLU HG2 . 16849 1 280 . 1 1 48 48 GLU HG3 H 1 0.111 0.003 . 2 . . . . 48 GLU HG3 . 16849 1 281 . 1 1 49 49 PHE H H 1 8.470 0.003 . 1 . . . . 49 PHE HN . 16849 1 282 . 1 1 49 49 PHE HA H 1 6.898 0.001 . 1 . . . . 49 PHE HA . 16849 1 283 . 1 1 49 49 PHE HB2 H 1 5.140 0.004 . 2 . . . . 49 PHE HB2 . 16849 1 284 . 1 1 49 49 PHE HB3 H 1 4.211 0.002 . 2 . . . . 49 PHE HB3 . 16849 1 285 . 1 1 49 49 PHE HD1 H 1 9.756 0.003 . 1 . . . . 49 PHE HD1 . 16849 1 286 . 1 1 49 49 PHE HD2 H 1 9.756 0.003 . 1 . . . . 49 PHE HD2 . 16849 1 287 . 1 1 49 49 PHE HE1 H 1 14.080 0.003 . 1 . . . . 49 PHE HE1 . 16849 1 288 . 1 1 49 49 PHE HZ H 1 20.340 0.003 . 1 . . . . 49 PHE HZ . 16849 1 289 . 1 1 50 50 GLU H H 1 10.109 0.003 . 1 . . . . 50 GLU HN . 16849 1 290 . 1 1 50 50 GLU HA H 1 5.184 0.004 . 1 . . . . 50 GLU HA . 16849 1 291 . 1 1 50 50 GLU HB2 H 1 2.465 0.004 . 2 . . . . 50 GLU HB2 . 16849 1 292 . 1 1 50 50 GLU HB3 H 1 2.386 0.000 . 2 . . . . 50 GLU HB3 . 16849 1 293 . 1 1 50 50 GLU HG2 H 1 2.142 0.004 . 2 . . . . 50 GLU HG2 . 16849 1 294 . 1 1 50 50 GLU HG3 H 1 2.215 0.003 . 2 . . . . 50 GLU HG3 . 16849 1 295 . 1 1 51 51 ALA H H 1 8.919 0.003 . 1 . . . . 51 ALA HN . 16849 1 296 . 1 1 51 51 ALA HA H 1 3.839 0.004 . 1 . . . . 51 ALA HA . 16849 1 297 . 1 1 51 51 ALA HB1 H 1 1.221 0.002 . 1 . . . . 51 ALA QB . 16849 1 298 . 1 1 51 51 ALA HB2 H 1 1.221 0.002 . 1 . . . . 51 ALA QB . 16849 1 299 . 1 1 51 51 ALA HB3 H 1 1.221 0.002 . 1 . . . . 51 ALA QB . 16849 1 300 . 1 1 52 52 ALA H H 1 8.529 0.002 . 1 . . . . 52 ALA HN . 16849 1 301 . 1 1 52 52 ALA HA H 1 4.332 0.001 . 1 . . . . 52 ALA HA . 16849 1 302 . 1 1 52 52 ALA HB1 H 1 1.445 0.000 . 1 . . . . 52 ALA QB . 16849 1 303 . 1 1 52 52 ALA HB2 H 1 1.445 0.000 . 1 . . . . 52 ALA QB . 16849 1 304 . 1 1 52 52 ALA HB3 H 1 1.445 0.000 . 1 . . . . 52 ALA QB . 16849 1 stop_ save_