data_5926 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5926 _Entry.Title ; Residual Dipolar Couplings of rubredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-29 _Entry.Accession_date 2003-08-29 _Entry.Last_release_date 2003-08-29 _Entry.Original_release_date 2003-08-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 F. Tian . . . . 5926 2 H. Valafar . . . . 5926 3 J. Prestegard . H. . . 5926 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 2 5926 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'residual dipolar couplings' 419 5926 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2003-10-06 . original author 'original release' 5926 1 . . 2003-12-18 . update author 'update PDB ID (1RWD)' 5926 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5926 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11716736 _Citation.Full_citation . _Citation.Title ; A Dipolar Coupling Based Strategy for Simultaneous Resonance Assignment and Structure Determination of Protein Backbones ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 123 _Citation.Journal_issue 47 _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 11791 _Citation.Page_last 11796 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Tian . . . . 5926 1 2 H. Valafar . . . . 5926 1 3 J. Prestegard . H. . . 5926 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'residual dipolar couplings' 5926 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_rubredoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_rubredoxin _Assembly.Entry_ID 5926 _Assembly.ID 1 _Assembly.Name 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 no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5926 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 Rubredoxin 1 $Rubredoxin . . . native . . . . . 5926 1 2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 5926 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 5 5 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5926 1 2 coordination single . 1 . 1 CYS 8 8 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5926 1 3 coordination single . 1 . 1 CYS 38 38 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5926 1 4 coordination single . 1 . 1 CYS 41 41 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5926 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1M2Y . . . . . 'The structure was produced with an incorrect sign for CN.' 5926 1 yes PDB 1RWD . . . . . 'This is the correct one that should be used.' 5926 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Rubredoxin system 5926 1 rubredoxin abbreviation 5926 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rubredoxin _Entity.Sf_category entity _Entity.Sf_framecode Rubredoxin _Entity.Entry_ID 5926 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AKYVCKICGYIYDEDAGDPD NGVSPGTKFEEIPDDWVCPI CGAPKSEFEKLED ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'W3Y, I23V, L32I' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Rubredoxin common 5926 1 'W3Y, I23V, L32I' variant 5926 1 rub abbreviation 5926 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 . ALA . 5926 1 2 . LYS . 5926 1 3 . TYR . 5926 1 4 . VAL . 5926 1 5 . CYS . 5926 1 6 . LYS . 5926 1 7 . ILE . 5926 1 8 . CYS . 5926 1 9 . GLY . 5926 1 10 . TYR . 5926 1 11 . ILE . 5926 1 12 . TYR . 5926 1 13 . ASP . 5926 1 14 . GLU . 5926 1 15 . ASP . 5926 1 16 . ALA . 5926 1 17 . GLY . 5926 1 18 . ASP . 5926 1 19 . PRO . 5926 1 20 . ASP . 5926 1 21 . ASN . 5926 1 22 . GLY . 5926 1 23 . VAL . 5926 1 24 . SER . 5926 1 25 . PRO . 5926 1 26 . GLY . 5926 1 27 . THR . 5926 1 28 . LYS . 5926 1 29 . PHE . 5926 1 30 . GLU . 5926 1 31 . GLU . 5926 1 32 . ILE . 5926 1 33 . PRO . 5926 1 34 . ASP . 5926 1 35 . ASP . 5926 1 36 . TRP . 5926 1 37 . VAL . 5926 1 38 . CYS . 5926 1 39 . PRO . 5926 1 40 . ILE . 5926 1 41 . CYS . 5926 1 42 . GLY . 5926 1 43 . ALA . 5926 1 44 . PRO . 5926 1 45 . LYS . 5926 1 46 . SER . 5926 1 47 . GLU . 5926 1 48 . PHE . 5926 1 49 . GLU . 5926 1 50 . LYS . 5926 1 51 . LEU . 5926 1 52 . GLU . 5926 1 53 . ASP . 5926 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 . ALA 1 1 5926 1 . LYS 2 2 5926 1 . TYR 3 3 5926 1 . VAL 4 4 5926 1 . CYS 5 5 5926 1 . LYS 6 6 5926 1 . ILE 7 7 5926 1 . CYS 8 8 5926 1 . GLY 9 9 5926 1 . TYR 10 10 5926 1 . ILE 11 11 5926 1 . TYR 12 12 5926 1 . ASP 13 13 5926 1 . GLU 14 14 5926 1 . ASP 15 15 5926 1 . ALA 16 16 5926 1 . GLY 17 17 5926 1 . ASP 18 18 5926 1 . PRO 19 19 5926 1 . ASP 20 20 5926 1 . ASN 21 21 5926 1 . GLY 22 22 5926 1 . VAL 23 23 5926 1 . SER 24 24 5926 1 . PRO 25 25 5926 1 . GLY 26 26 5926 1 . THR 27 27 5926 1 . LYS 28 28 5926 1 . PHE 29 29 5926 1 . GLU 30 30 5926 1 . GLU 31 31 5926 1 . ILE 32 32 5926 1 . PRO 33 33 5926 1 . ASP 34 34 5926 1 . ASP 35 35 5926 1 . TRP 36 36 5926 1 . VAL 37 37 5926 1 . CYS 38 38 5926 1 . PRO 39 39 5926 1 . ILE 40 40 5926 1 . CYS 41 41 5926 1 . GLY 42 42 5926 1 . ALA 43 43 5926 1 . PRO 44 44 5926 1 . LYS 45 45 5926 1 . SER 46 46 5926 1 . GLU 47 47 5926 1 . PHE 48 48 5926 1 . GLU 49 49 5926 1 . LYS 50 50 5926 1 . LEU 51 51 5926 1 . GLU 52 52 5926 1 . ASP 53 53 5926 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5926 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5926 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 5926 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Rubredoxin . 2261 organism . 'Pyrococcus furiosus' 'Pyrococcus furiosus' . . Archaea . Pyrococcus furiosus . . . . . . . . . . . . . 5926 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 5926 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Rubredoxin . 'recombinant technology' . . . . . . . . . . . . . . . . 5926 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5926 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 09:56:56 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 InChI=1S/Zn/q+2 InChI InChI 1.03 5926 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5926 ZN [Zn++] SMILES CACTVS 3.341 5926 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5926 ZN [Zn+2] SMILES ACDLabs 10.04 5926 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5926 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5926 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5926 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5926 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5926 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5926 _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 Rubredoxin [U-15N] . . 1 $Rubredoxin . . 4.5 . . mM . . . . 5926 1 2 'Na phosphate buffer' . . . . . . . 50 . . mM . . . . 5926 1 3 NaCl . . . . . . . 100 . . mM . . . . 5926 1 4 D2O . . . . . . . 10 . . % . . . . 5926 1 5 H2O . . . . . . . 90 . . % . . . . 5926 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5926 _Sample.ID 2 _Sample.Type Bi-cell _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 Rubredoxin [U-15N] . . 1 $Rubredoxin . . 2.5 . . mM . . . . 5926 2 2 'Na phosphate buffer' . . . . . . . 50 . . mM . . . . 5926 2 3 NaCl . . . . . . . 50 . . mM . . . . 5926 2 4 '3:1 DMPC:DHPC' . . . . . . . 7 . . % . . . . 5926 2 5 CTAB . . . . . . . 0.21 . . % . . . . 5926 2 6 D2O . . . . . . . 10 . . % . . . . 5926 2 7 H2O . . . . . . . 90 . . % . . . . 5926 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5926 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Rubredoxin [U-15N] . . 1 $Rubredoxin . . 4.5 . . mM . . . . 5926 3 2 'Na phosphate buffer' . . . . . . . 50 . . mM . . . . 5926 3 3 NaCl . . . . . . . 100 . . mM . . . . 5926 3 4 'pf1 phage' . . . . . . . . . . mM . . . . 5926 3 5 D2O . . . . . . . 10 . . % . . . . 5926 3 6 H2O . . . . . . . 90 . . % . . . . 5926 3 stop_ save_ ####################### # Sample conditions # ####################### save_Phage_cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Phage_cond _Sample_condition_list.Entry_ID 5926 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 0.2 n/a 5926 1 temperature 298 1 K 5926 1 stop_ save_ save_Bicelle_cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Bicelle_cond _Sample_condition_list.Entry_ID 5926 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 0.2 n/a 5926 2 temperature 310 1 K 5926 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5926 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5926 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5926 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian Inova . 500 . . . 5926 1 2 NMR_spectrometer_2 Varian Inova . 800 . . . 5926 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 5926 _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 '15N coupled HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5926 1 2 'soft HNCA-E.COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5926 1 3 'modified HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5926 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_Phage_residual_dipolar_couplings _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode Phage_residual_dipolar_couplings _RDC_list.Entry_ID 5926 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID . _RDC_list.Sample_condition_list_label . _RDC_list.Spectrometer_frequency_1H . _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details ; The data were collected at 500 and 800 MHz. The error is the estimated experimental precision. Our computational methods require the errors to be expanded because the ability to fit the data to a model is more affected by assumptions about local geometry (i.e bond lengths, planarity, orientation, etc.) ; _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '15N coupled HSQC' 3 $sample_3 . 5926 1 2 'soft HNCA-E.COSY' 3 $sample_3 . 5926 1 3 'modified HNCO' 3 $sample_3 . 5926 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DNH . 1 1 2 2 LYS N N 15 . . 1 1 2 2 LYS H H 1 . 6.0 . . . . . . . . . . . . . . 5926 1 2 1DNH . 1 1 3 3 TYR N N 15 . . 1 1 3 3 TYR H H 1 . 0.2 . . . . . . . . . . . . . . 5926 1 3 1DNH . 1 1 4 4 VAL N N 15 . . 1 1 4 4 VAL H H 1 . -3.1 . . . . . . . . . . . . . . 5926 1 4 1DNH . 1 1 5 5 CYS N N 15 . . 1 1 5 5 CYS H H 1 . -6.8 . . . . . . . . . . . . . . 5926 1 5 1DNH . 1 1 6 6 LYS N N 15 . . 1 1 6 6 LYS H H 1 . -3.3 . . . . . . . . . . . . . . 5926 1 6 1DNH . 1 1 7 7 ILE N N 15 . . 1 1 7 7 ILE H H 1 . 1.1 . . . . . . . . . . . . . . 5926 1 7 1DNH . 1 1 8 8 CYS N N 15 . . 1 1 8 8 CYS H H 1 . -0.8 . . . . . . . . . . . . . . 5926 1 8 1DNH . 1 1 9 9 GLY N N 15 . . 1 1 9 9 GLY H H 1 . -7.4 . . . . . . . . . . . . . . 5926 1 9 1DNH . 1 1 10 10 TYR N N 15 . . 1 1 10 10 TYR H H 1 . 3.3 . . . . . . . . . . . . . . 5926 1 10 1DNH . 1 1 11 11 ILE N N 15 . . 1 1 11 11 ILE H H 1 . -7.0 . . . . . . . . . . . . . . 5926 1 11 1DNH . 1 1 12 12 TYR N N 15 . . 1 1 12 12 TYR H H 1 . -1.6 . . . . . . . . . . . . . . 5926 1 12 1DNH . 1 1 13 13 ASP N N 15 . . 1 1 13 13 ASP H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1 13 1DNH . 1 1 14 14 GLU N N 15 . . 1 1 14 14 GLU H H 1 . 5.1 . . . . . . . . . . . . . . 5926 1 14 1DNH . 1 1 15 15 ASP N N 15 . . 1 1 15 15 ASP H H 1 . 4.5 . . . . . . . . . . . . . . 5926 1 15 1DNH . 1 1 16 16 ALA N N 15 . . 1 1 16 16 ALA H H 1 . -0.3 . . . . . . . . . . . . . . 5926 1 16 1DNH . 1 1 17 17 GLY N N 15 . . 1 1 17 17 GLY H H 1 . 4.5 . . . . . . . . . . . . . . 5926 1 17 1DNH . 1 1 18 18 ASP N N 15 . . 1 1 18 18 ASP H H 1 . -0.2 . . . . . . . . . . . . . . 5926 1 18 1DNH . 1 1 20 20 ASP N N 15 . . 1 1 20 20 ASP H H 1 . 6.3 . . . . . . . . . . . . . . 5926 1 19 1DNH . 1 1 21 21 ASN N N 15 . . 1 1 21 21 ASN H H 1 . 8.0 . . . . . . . . . . . . . . 5926 1 20 1DNH . 1 1 22 22 GLY N N 15 . . 1 1 22 22 GLY H H 1 . -6.7 . . . . . . . . . . . . . . 5926 1 21 1DNH . 1 1 23 23 VAL N N 15 . . 1 1 23 23 VAL H H 1 . -5.2 . . . . . . . . . . . . . . 5926 1 22 1DNH . 1 1 24 24 SER N N 15 . . 1 1 24 24 SER H H 1 . -3.3 . . . . . . . . . . . . . . 5926 1 23 1DNH . 1 1 26 26 GLY N N 15 . . 1 1 26 26 GLY H H 1 . 0.3 . . . . . . . . . . . . . . 5926 1 24 1DNH . 1 1 27 27 THR N N 15 . . 1 1 27 27 THR H H 1 . -4.6 . . . . . . . . . . . . . . 5926 1 25 1DNH . 1 1 28 28 LYS N N 15 . . 1 1 28 28 LYS H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 26 1DNH . 1 1 29 29 PHE N N 15 . . 1 1 29 29 PHE H H 1 . 7.4 . . . . . . . . . . . . . . 5926 1 27 1DNH . 1 1 30 30 GLU N N 15 . . 1 1 30 30 GLU H H 1 . 6.8 . . . . . . . . . . . . . . 5926 1 28 1DNH . 1 1 31 31 GLU N N 15 . . 1 1 31 31 GLU H H 1 . -0.4 . . . . . . . . . . . . . . 5926 1 29 1DNH . 1 1 32 32 ILE N N 15 . . 1 1 32 32 ILE H H 1 . 7.3 . . . . . . . . . . . . . . 5926 1 30 1DNH . 1 1 34 34 ASP N N 15 . . 1 1 34 34 ASP H H 1 . -2.7 . . . . . . . . . . . . . . 5926 1 31 1DNH . 1 1 35 35 ASP N N 15 . . 1 1 35 35 ASP H H 1 . -0.2 . . . . . . . . . . . . . . 5926 1 32 1DNH . 1 1 36 36 TRP N N 15 . . 1 1 36 36 TRP H H 1 . -2.8 . . . . . . . . . . . . . . 5926 1 33 1DNH . 1 1 37 37 VAL N N 15 . . 1 1 37 37 VAL H H 1 . -3.1 . . . . . . . . . . . . . . 5926 1 34 1DNH . 1 1 38 38 CYS N N 15 . . 1 1 38 38 CYS H H 1 . -3.6 . . . . . . . . . . . . . . 5926 1 35 1DNH . 1 1 40 40 ILE N N 15 . . 1 1 40 40 ILE H H 1 . -1.2 . . . . . . . . . . . . . . 5926 1 36 1DNH . 1 1 41 41 CYS N N 15 . . 1 1 41 41 CYS H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1 37 1DNH . 1 1 42 42 GLY N N 15 . . 1 1 42 42 GLY H H 1 . -1.1 . . . . . . . . . . . . . . 5926 1 38 1DNH . 1 1 43 43 ALA N N 15 . . 1 1 43 43 ALA H H 1 . -1.9 . . . . . . . . . . . . . . 5926 1 39 1DNH . 1 1 45 45 LYS N N 15 . . 1 1 45 45 LYS H H 1 . 7.2 . . . . . . . . . . . . . . 5926 1 40 1DNH . 1 1 46 46 SER N N 15 . . 1 1 46 46 SER H H 1 . 8.2 . . . . . . . . . . . . . . 5926 1 41 1DNH . 1 1 47 47 GLU N N 15 . . 1 1 47 47 GLU H H 1 . 4.9 . . . . . . . . . . . . . . 5926 1 42 1DNH . 1 1 48 48 PHE N N 15 . . 1 1 48 48 PHE H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 43 1DNH . 1 1 49 49 GLU N N 15 . . 1 1 49 49 GLU H H 1 . -7.9 . . . . . . . . . . . . . . 5926 1 44 1DNH . 1 1 50 50 LYS N N 15 . . 1 1 50 50 LYS H H 1 . -7.4 . . . . . . . . . . . . . . 5926 1 45 1DNH . 1 1 51 51 LEU N N 15 . . 1 1 51 51 LEU H H 1 . 2.6 . . . . . . . . . . . . . . 5926 1 46 1DNH . 1 1 52 52 GLU N N 15 . . 1 1 52 52 GLU H H 1 . -0.2 . . . . . . . . . . . . . . 5926 1 47 1DNH . 1 1 53 53 ASP N N 15 . . 1 1 53 53 ASP H H 1 . -0.7 . . . . . . . . . . . . . . 5926 1 48 1DCH . 1 1 2 2 LYS C C 13 . . 1 1 2 2 LYS H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1 49 1DCH . 1 1 3 3 TYR C C 13 . . 1 1 3 3 TYR H H 1 . -2.9 . . . . . . . . . . . . . . 5926 1 50 1DCH . 1 1 4 4 VAL C C 13 . . 1 1 4 4 VAL H H 1 . -0.3 . . . . . . . . . . . . . . 5926 1 51 1DCH . 1 1 5 5 CYS C C 13 . . 1 1 5 5 CYS H H 1 . 2.3 . . . . . . . . . . . . . . 5926 1 52 1DCH . 1 1 6 6 LYS C C 13 . . 1 1 6 6 LYS H H 1 . 2.2 . . . . . . . . . . . . . . 5926 1 53 1DCH . 1 1 7 7 ILE C C 13 . . 1 1 7 7 ILE H H 1 . -1.2 . . . . . . . . . . . . . . 5926 1 54 1DCH . 1 1 8 8 CYS C C 13 . . 1 1 8 8 CYS H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 55 1DCH . 1 1 9 9 GLY C C 13 . . 1 1 9 9 GLY H H 1 . 1.6 . . . . . . . . . . . . . . 5926 1 56 1DCH . 1 1 10 10 TYR C C 13 . . 1 1 10 10 TYR H H 1 . -2.4 . . . . . . . . . . . . . . 5926 1 57 1DCH . 1 1 11 11 ILE C C 13 . . 1 1 11 11 ILE H H 1 . 1.8 . . . . . . . . . . . . . . 5926 1 58 1DCH . 1 1 12 12 TYR C C 13 . . 1 1 12 12 TYR H H 1 . 1.9 . . . . . . . . . . . . . . 5926 1 59 1DCH . 1 1 13 13 ASP C C 13 . . 1 1 13 13 ASP H H 1 . 0.3 . . . . . . . . . . . . . . 5926 1 60 1DCH . 1 1 14 14 GLU C C 13 . . 1 1 14 14 GLU H H 1 . 0.8 . . . . . . . . . . . . . . 5926 1 61 1DCH . 1 1 15 15 ASP C C 13 . . 1 1 15 15 ASP H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1 62 1DCH . 1 1 16 16 ALA C C 13 . . 1 1 16 16 ALA H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1 63 1DCH . 1 1 17 17 GLY C C 13 . . 1 1 17 17 GLY H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1 64 1DCH . 1 1 18 18 ASP C C 13 . . 1 1 18 18 ASP H H 1 . -1.8 . . . . . . . . . . . . . . 5926 1 65 1DCH . 1 1 20 20 ASP C C 13 . . 1 1 20 20 ASP H H 1 . 0.6 . . . . . . . . . . . . . . 5926 1 66 1DCH . 1 1 21 21 ASN C C 13 . . 1 1 21 21 ASN H H 1 . -0.9 . . . . . . . . . . . . . . 5926 1 67 1DCH . 1 1 22 22 GLY C C 13 . . 1 1 22 22 GLY H H 1 . 1.7 . . . . . . . . . . . . . . 5926 1 68 1DCH . 1 1 23 23 VAL C C 13 . . 1 1 23 23 VAL H H 1 . 0.1 . . . . . . . . . . . . . . 5926 1 69 1DCH . 1 1 24 24 SER C C 13 . . 1 1 24 24 SER H H 1 . 1.3 . . . . . . . . . . . . . . 5926 1 70 1DCH . 1 1 26 26 GLY C C 13 . . 1 1 26 26 GLY H H 1 . -2.6 . . . . . . . . . . . . . . 5926 1 71 1DCH . 1 1 27 27 THR C C 13 . . 1 1 27 27 THR H H 1 . -0.6 . . . . . . . . . . . . . . 5926 1 72 1DCH . 1 1 28 28 LYS C C 13 . . 1 1 28 28 LYS H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1 73 1DCH . 1 1 29 29 PHE C C 13 . . 1 1 29 29 PHE H H 1 . -4.4 . . . . . . . . . . . . . . 5926 1 74 1DCH . 1 1 30 30 GLU C C 13 . . 1 1 30 30 GLU H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 75 1DCH . 1 1 31 31 GLU C C 13 . . 1 1 31 31 GLU H H 1 . 3.3 . . . . . . . . . . . . . . 5926 1 76 1DCH . 1 1 32 32 ILE C C 13 . . 1 1 32 32 ILE H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1 77 1DCH . 1 1 34 34 ASP C C 13 . . 1 1 34 34 ASP H H 1 . 0.5 . . . . . . . . . . . . . . 5926 1 78 1DCH . 1 1 35 35 ASP C C 13 . . 1 1 35 35 ASP H H 1 . -0.8 . . . . . . . . . . . . . . 5926 1 79 1DCH . 1 1 36 36 TRP C C 13 . . 1 1 36 36 TRP H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 80 1DCH . 1 1 37 37 VAL C C 13 . . 1 1 37 37 VAL H H 1 . 2.2 . . . . . . . . . . . . . . 5926 1 81 1DCH . 1 1 38 38 CYS C C 13 . . 1 1 38 38 CYS H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1 82 1DCH . 1 1 40 40 ILE C C 13 . . 1 1 40 40 ILE H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 83 1DCH . 1 1 41 41 CYS C C 13 . . 1 1 41 41 CYS H H 1 . -0.3 . . . . . . . . . . . . . . 5926 1 84 1DCH . 1 1 42 42 GLY C C 13 . . 1 1 42 42 GLY H H 1 . 0.7 . . . . . . . . . . . . . . 5926 1 85 1DCH . 1 1 43 43 ALA C C 13 . . 1 1 43 43 ALA H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1 86 1DCH . 1 1 45 45 LYS C C 13 . . 1 1 45 45 LYS H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1 87 1DCH . 1 1 46 46 SER C C 13 . . 1 1 46 46 SER H H 1 . -0.7 . . . . . . . . . . . . . . 5926 1 88 1DCH . 1 1 47 47 GLU C C 13 . . 1 1 47 47 GLU H H 1 . 1.4 . . . . . . . . . . . . . . 5926 1 89 1DCH . 1 1 48 48 PHE C C 13 . . 1 1 48 48 PHE H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1 90 1DCH . 1 1 49 49 GLU C C 13 . . 1 1 49 49 GLU H H 1 . -0.1 . . . . . . . . . . . . . . 5926 1 91 1DCH . 1 1 50 50 LYS C C 13 . . 1 1 50 50 LYS H H 1 . 1.9 . . . . . . . . . . . . . . 5926 1 92 1DCH . 1 1 51 51 LEU C C 13 . . 1 1 51 51 LEU H H 1 . 3.2 . . . . . . . . . . . . . . 5926 1 93 1DCH . 1 1 52 52 GLU C C 13 . . 1 1 52 52 GLU H H 1 . -0.3 . . . . . . . . . . . . . . 5926 1 94 1DCH . 1 1 53 53 ASP C C 13 . . 1 1 53 53 ASP H H 1 . 1.4 . . . . . . . . . . . . . . 5926 1 95 1DCN . 1 1 2 2 LYS C C 13 . . 1 1 2 2 LYS N N 15 . -0.4 . . . . . . . . . . . . . . 5926 1 96 1DCN . 1 1 3 3 TYR C C 13 . . 1 1 3 3 TYR N N 15 . 1.5 . . . . . . . . . . . . . . 5926 1 97 1DCN . 1 1 4 4 VAL C C 13 . . 1 1 4 4 VAL N N 15 . 0.7 . . . . . . . . . . . . . . 5926 1 98 1DCN . 1 1 5 5 CYS C C 13 . . 1 1 5 5 CYS N N 15 . 1.3 . . . . . . . . . . . . . . 5926 1 99 1DCN . 1 1 6 6 LYS C C 13 . . 1 1 6 6 LYS N N 15 . -1.6 . . . . . . . . . . . . . . 5926 1 100 1DCN . 1 1 7 7 ILE C C 13 . . 1 1 7 7 ILE N N 15 . 1.7 . . . . . . . . . . . . . . 5926 1 101 1DCN . 1 1 8 8 CYS C C 13 . . 1 1 8 8 CYS N N 15 . -1.2 . . . . . . . . . . . . . . 5926 1 102 1DCN . 1 1 9 9 GLY C C 13 . . 1 1 9 9 GLY N N 15 . -1.3 . . . . . . . . . . . . . . 5926 1 103 1DCN . 1 1 10 10 TYR C C 13 . . 1 1 10 10 TYR N N 15 . -0.8 . . . . . . . . . . . . . . 5926 1 104 1DCN . 1 1 11 11 ILE C C 13 . . 1 1 11 11 ILE N N 15 . -1.3 . . . . . . . . . . . . . . 5926 1 105 1DCN . 1 1 12 12 TYR C C 13 . . 1 1 12 12 TYR N N 15 . -0.5 . . . . . . . . . . . . . . 5926 1 106 1DCN . 1 1 13 13 ASP C C 13 . . 1 1 13 13 ASP N N 15 . -0.5 . . . . . . . . . . . . . . 5926 1 107 1DCN . 1 1 14 14 GLU C C 13 . . 1 1 14 14 GLU N N 15 . -1.8 . . . . . . . . . . . . . . 5926 1 108 1DCN . 1 1 15 15 ASP C C 13 . . 1 1 15 15 ASP N N 15 . 1.4 . . . . . . . . . . . . . . 5926 1 109 1DCN . 1 1 16 16 ALA C C 13 . . 1 1 16 16 ALA N N 15 . 0.2 . . . . . . . . . . . . . . 5926 1 110 1DCN . 1 1 17 17 GLY C C 13 . . 1 1 17 17 GLY N N 15 . -1.5 . . . . . . . . . . . . . . 5926 1 111 1DCN . 1 1 18 18 ASP C C 13 . . 1 1 18 18 ASP N N 15 . 1.6 . . . . . . . . . . . . . . 5926 1 112 1DCN . 1 1 20 20 ASP C C 13 . . 1 1 20 20 ASP N N 15 . -0.4 . . . . . . . . . . . . . . 5926 1 113 1DCN . 1 1 21 21 ASN C C 13 . . 1 1 21 21 ASN N N 15 . -0.8 . . . . . . . . . . . . . . 5926 1 114 1DCN . 1 1 22 22 GLY C C 13 . . 1 1 22 22 GLY N N 15 . -0.4 . . . . . . . . . . . . . . 5926 1 115 1DCN . 1 1 23 23 VAL C C 13 . . 1 1 23 23 VAL N N 15 . 0.9 . . . . . . . . . . . . . . 5926 1 116 1DCN . 1 1 24 24 SER C C 13 . . 1 1 24 24 SER N N 15 . -0.1 . . . . . . . . . . . . . . 5926 1 117 1DCN . 1 1 26 26 GLY C C 13 . . 1 1 26 26 GLY N N 15 . 0.2 . . . . . . . . . . . . . . 5926 1 118 1DCN . 1 1 27 27 THR C C 13 . . 1 1 27 27 THR N N 15 . -0.1 . . . . . . . . . . . . . . 5926 1 119 1DCN . 1 1 28 28 LYS C C 13 . . 1 1 28 28 LYS N N 15 . -1.7 . . . . . . . . . . . . . . 5926 1 120 1DCN . 1 1 29 29 PHE C C 13 . . 1 1 29 29 PHE N N 15 . 2.0 . . . . . . . . . . . . . . 5926 1 121 1DCN . 1 1 30 30 GLU C C 13 . . 1 1 30 30 GLU N N 15 . -0.6 . . . . . . . . . . . . . . 5926 1 122 1DCN . 1 1 31 31 GLU C C 13 . . 1 1 31 31 GLU N N 15 . -0.5 . . . . . . . . . . . . . . 5926 1 123 1DCN . 1 1 32 32 ILE C C 13 . . 1 1 32 32 ILE N N 15 . -1.5 . . . . . . . . . . . . . . 5926 1 124 1DCN . 1 1 34 34 ASP C C 13 . . 1 1 34 34 ASP N N 15 . -0.2 . . . . . . . . . . . . . . 5926 1 125 1DCN . 1 1 35 35 ASP C C 13 . . 1 1 35 35 ASP N N 15 . 0.0 . . . . . . . . . . . . . . 5926 1 126 1DCN . 1 1 36 36 TRP C C 13 . . 1 1 36 36 TRP N N 15 . 0.6 . . . . . . . . . . . . . . 5926 1 127 1DCN . 1 1 37 37 VAL C C 13 . . 1 1 37 37 VAL N N 15 . -1.5 . . . . . . . . . . . . . . 5926 1 128 1DCN . 1 1 38 38 CYS C C 13 . . 1 1 38 38 CYS N N 15 . 1.0 . . . . . . . . . . . . . . 5926 1 129 1DCN . 1 1 40 40 ILE C C 13 . . 1 1 40 40 ILE N N 15 . 2.0 . . . . . . . . . . . . . . 5926 1 130 1DCN . 1 1 41 41 CYS C C 13 . . 1 1 41 41 CYS N N 15 . -0.6 . . . . . . . . . . . . . . 5926 1 131 1DCN . 1 1 42 42 GLY C C 13 . . 1 1 42 42 GLY N N 15 . -0.7 . . . . . . . . . . . . . . 5926 1 132 1DCN . 1 1 43 43 ALA C C 13 . . 1 1 43 43 ALA N N 15 . 0.7 . . . . . . . . . . . . . . 5926 1 133 1DCN . 1 1 45 45 LYS C C 13 . . 1 1 45 45 LYS N N 15 . 0.9 . . . . . . . . . . . . . . 5926 1 134 1DCN . 1 1 46 46 SER C C 13 . . 1 1 46 46 SER N N 15 . -1.2 . . . . . . . . . . . . . . 5926 1 135 1DCN . 1 1 48 48 PHE C C 13 . . 1 1 48 48 PHE N N 15 . -0.6 . . . . . . . . . . . . . . 5926 1 136 1DCN . 1 1 49 49 GLU C C 13 . . 1 1 49 49 GLU N N 15 . 1.0 . . . . . . . . . . . . . . 5926 1 137 1DCN . 1 1 50 50 LYS C C 13 . . 1 1 50 50 LYS N N 15 . -1.0 . . . . . . . . . . . . . . 5926 1 138 1DCN . 1 1 51 51 LEU C C 13 . . 1 1 51 51 LEU N N 15 . -3.3 . . . . . . . . . . . . . . 5926 1 139 1DCN . 1 1 52 52 GLU C C 13 . . 1 1 52 52 GLU N N 15 . 0.4 . . . . . . . . . . . . . . 5926 1 140 1DCN . 1 1 53 53 ASP C C 13 . . 1 1 53 53 ASP N N 15 . 0.0 . . . . . . . . . . . . . . 5926 1 141 1DCAHA . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS HA H 1 . -20.0 . . . . . . . . . . . . . . 5926 1 142 1DCAHA . 1 1 3 3 TYR CA C 13 . . 1 1 3 3 TYR HA H 1 . -7.0 . . . . . . . . . . . . . . 5926 1 143 1DCAHA . 1 1 4 4 VAL CA C 13 . . 1 1 4 4 VAL HA H 1 . 5.0 . . . . . . . . . . . . . . 5926 1 144 1DCAHA . 1 1 5 5 CYS CA C 13 . . 1 1 5 5 CYS HA H 1 . 12.0 . . . . . . . . . . . . . . 5926 1 145 1DCAHA . 1 1 6 6 LYS CA C 13 . . 1 1 6 6 LYS HA H 1 . -10.0 . . . . . . . . . . . . . . 5926 1 146 1DCAHA . 1 1 7 7 ILE CA C 13 . . 1 1 7 7 ILE HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 147 1DCAHA . 1 1 8 8 CYS CA C 13 . . 1 1 8 8 CYS HA H 1 . 2.0 . . . . . . . . . . . . . . 5926 1 148 1DCAHA . 1 1 9 9 GLY CA C 13 . . 1 1 9 9 GLY HA H 1 . -5.0 . . . . . . . . . . . . . . 5926 1 149 1DCAHA . 1 1 10 10 TYR CA C 13 . . 1 1 10 10 TYR HA H 1 . 13.4 . . . . . . . . . . . . . . 5926 1 150 1DCAHA . 1 1 11 11 ILE CA C 13 . . 1 1 11 11 ILE HA H 1 . 6.0 . . . . . . . . . . . . . . 5926 1 151 1DCAHA . 1 1 12 12 TYR CA C 13 . . 1 1 12 12 TYR HA H 1 . -7.0 . . . . . . . . . . . . . . 5926 1 152 1DCAHA . 1 1 13 13 ASP CA C 13 . . 1 1 13 13 ASP HA H 1 . -7.0 . . . . . . . . . . . . . . 5926 1 153 1DCAHA . 1 1 14 14 GLU CA C 13 . . 1 1 14 14 GLU HA H 1 . -13.0 . . . . . . . . . . . . . . 5926 1 154 1DCAHA . 1 1 15 15 ASP CA C 13 . . 1 1 15 15 ASP HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 155 1DCAHA . 1 1 16 16 ALA CA C 13 . . 1 1 16 16 ALA HA H 1 . 7.0 . . . . . . . . . . . . . . 5926 1 156 1DCAHA . 1 1 17 17 GLY CA C 13 . . 1 1 17 17 GLY HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 157 1DCAHA . 1 1 18 18 ASP CA C 13 . . 1 1 18 18 ASP HA H 1 . 9.0 . . . . . . . . . . . . . . 5926 1 158 1DCAHA . 1 1 20 20 ASP CA C 13 . . 1 1 20 20 ASP HA H 1 . -3.0 . . . . . . . . . . . . . . 5926 1 159 1DCAHA . 1 1 21 21 ASN CA C 13 . . 1 1 21 21 ASN HA H 1 . -18.0 . . . . . . . . . . . . . . 5926 1 160 1DCAHA . 1 1 22 22 GLY CA C 13 . . 1 1 22 22 GLY HA H 1 . 4.0 . . . . . . . . . . . . . . 5926 1 161 1DCAHA . 1 1 23 23 VAL CA C 13 . . 1 1 23 23 VAL HA H 1 . 8.0 . . . . . . . . . . . . . . 5926 1 162 1DCAHA . 1 1 24 24 SER CA C 13 . . 1 1 24 24 SER HA H 1 . 8.0 . . . . . . . . . . . . . . 5926 1 163 1DCAHA . 1 1 26 26 GLY CA C 13 . . 1 1 26 26 GLY HA H 1 . -28.0 . . . . . . . . . . . . . . 5926 1 164 1DCAHA . 1 1 27 27 THR CA C 13 . . 1 1 27 27 THR HA H 1 . 7.0 . . . . . . . . . . . . . . 5926 1 165 1DCAHA . 1 1 28 28 LYS CA C 13 . . 1 1 28 28 LYS HA H 1 . -4.0 . . . . . . . . . . . . . . 5926 1 166 1DCAHA . 1 1 29 29 PHE CA C 13 . . 1 1 29 29 PHE HA H 1 . -2.0 . . . . . . . . . . . . . . 5926 1 167 1DCAHA . 1 1 30 30 GLU CA C 13 . . 1 1 30 30 GLU HA H 1 . 2.0 . . . . . . . . . . . . . . 5926 1 168 1DCAHA . 1 1 31 31 GLU CA C 13 . . 1 1 31 31 GLU HA H 1 . 7.0 . . . . . . . . . . . . . . 5926 1 169 1DCAHA . 1 1 32 32 ILE CA C 13 . . 1 1 32 32 ILE HA H 1 . 2.0 . . . . . . . . . . . . . . 5926 1 170 1DCAHA . 1 1 34 34 ASP CA C 13 . . 1 1 34 34 ASP HA H 1 . -20.0 . . . . . . . . . . . . . . 5926 1 171 1DCAHA . 1 1 35 35 ASP CA C 13 . . 1 1 35 35 ASP HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 172 1DCAHA . 1 1 36 36 TRP CA C 13 . . 1 1 36 36 TRP HA H 1 . -4.0 . . . . . . . . . . . . . . 5926 1 173 1DCAHA . 1 1 37 37 VAL CA C 13 . . 1 1 37 37 VAL HA H 1 . -5.0 . . . . . . . . . . . . . . 5926 1 174 1DCAHA . 1 1 38 38 CYS CA C 13 . . 1 1 38 38 CYS HA H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 175 1DCAHA . 1 1 40 40 ILE CA C 13 . . 1 1 40 40 ILE HA H 1 . 8.0 . . . . . . . . . . . . . . 5926 1 176 1DCAHA . 1 1 41 41 CYS CA C 13 . . 1 1 41 41 CYS HA H 1 . 3.0 . . . . . . . . . . . . . . 5926 1 177 1DCAHA . 1 1 42 42 GLY CA C 13 . . 1 1 42 42 GLY HA H 1 . -20.0 . . . . . . . . . . . . . . 5926 1 178 1DCAHA . 1 1 43 43 ALA CA C 13 . . 1 1 43 43 ALA HA H 1 . -4.0 . . . . . . . . . . . . . . 5926 1 179 1DCAHA . 1 1 45 45 LYS CA C 13 . . 1 1 45 45 LYS HA H 1 . 5.0 . . . . . . . . . . . . . . 5926 1 180 1DCAHA . 1 1 46 46 SER CA C 13 . . 1 1 46 46 SER HA H 1 . 4.0 . . . . . . . . . . . . . . 5926 1 181 1DCAHA . 1 1 47 47 GLU CA C 13 . . 1 1 47 47 GLU HA H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 182 1DCAHA . 1 1 48 48 PHE CA C 13 . . 1 1 48 48 PHE HA H 1 . 5.0 . . . . . . . . . . . . . . 5926 1 183 1DCAHA . 1 1 49 49 GLU CA C 13 . . 1 1 49 49 GLU HA H 1 . 8.0 . . . . . . . . . . . . . . 5926 1 184 1DCAHA . 1 1 50 50 LYS CA C 13 . . 1 1 50 50 LYS HA H 1 . -2.0 . . . . . . . . . . . . . . 5926 1 185 1DCAHA . 1 1 51 51 LEU CA C 13 . . 1 1 51 51 LEU HA H 1 . 2.5 . . . . . . . . . . . . . . 5926 1 186 1DCAHA . 1 1 52 52 GLU CA C 13 . . 1 1 52 52 GLU HA H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 187 1DCAHA . 1 1 53 53 ASP CA C 13 . . 1 1 53 53 ASP HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 188 1DHAH . 1 1 2 2 LYS HA H 1 . . 1 1 2 2 LYS H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1 189 1DHAH . 1 1 3 3 TYR HA H 1 . . 1 1 3 3 TYR H H 1 . 1.1 . . . . . . . . . . . . . . 5926 1 190 1DHAH . 1 1 4 4 VAL HA H 1 . . 1 1 4 4 VAL H H 1 . 3.5 . . . . . . . . . . . . . . 5926 1 191 1DHAH . 1 1 7 7 ILE HA H 1 . . 1 1 7 7 ILE H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1 192 1DHAH . 1 1 8 8 CYS HA H 1 . . 1 1 8 8 CYS H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1 193 1DHAH . 1 1 9 9 GLY HA H 1 . . 1 1 9 9 GLY H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1 194 1DHAH . 1 1 10 10 TYR HA H 1 . . 1 1 10 10 TYR H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1 195 1DHAH . 1 1 11 11 ILE HA H 1 . . 1 1 11 11 ILE H H 1 . 0.5 . . . . . . . . . . . . . . 5926 1 196 1DHAH . 1 1 12 12 TYR HA H 1 . . 1 1 12 12 TYR H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 197 1DHAH . 1 1 13 13 ASP HA H 1 . . 1 1 13 13 ASP H H 1 . -0.2 . . . . . . . . . . . . . . 5926 1 198 1DHAH . 1 1 14 14 GLU HA H 1 . . 1 1 14 14 GLU H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1 199 1DHAH . 1 1 15 15 ASP HA H 1 . . 1 1 15 15 ASP H H 1 . -1.2 . . . . . . . . . . . . . . 5926 1 200 1DHAH . 1 1 16 16 ALA HA H 1 . . 1 1 16 16 ALA H H 1 . 0.8 . . . . . . . . . . . . . . 5926 1 201 1DHAH . 1 1 17 17 GLY HA H 1 . . 1 1 17 17 GLY H H 1 . -5.8 . . . . . . . . . . . . . . 5926 1 202 1DHAH . 1 1 18 18 ASP HA H 1 . . 1 1 18 18 ASP H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1 203 1DHAH . 1 1 20 20 ASP HA H 1 . . 1 1 20 20 ASP H H 1 . -1.5 . . . . . . . . . . . . . . 5926 1 204 1DHAH . 1 1 21 21 ASN HA H 1 . . 1 1 21 21 ASN H H 1 . -3.0 . . . . . . . . . . . . . . 5926 1 205 1DHAH . 1 1 22 22 GLY HA H 1 . . 1 1 22 22 GLY H H 1 . 3.2 . . . . . . . . . . . . . . 5926 1 206 1DHAH . 1 1 23 23 VAL HA H 1 . . 1 1 23 23 VAL H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1 207 1DHAH . 1 1 24 24 SER HA H 1 . . 1 1 24 24 SER H H 1 . 7.7 . . . . . . . . . . . . . . 5926 1 208 1DHAH . 1 1 26 26 GLY HA H 1 . . 1 1 26 26 GLY H H 1 . 2.3 . . . . . . . . . . . . . . 5926 1 209 1DHAH . 1 1 27 27 THR HA H 1 . . 1 1 27 27 THR H H 1 . 2.4 . . . . . . . . . . . . . . 5926 1 210 1DHAH . 1 1 28 28 LYS HA H 1 . . 1 1 28 28 LYS H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1 211 1DHAH . 1 1 29 29 PHE HA H 1 . . 1 1 29 29 PHE H H 1 . -5.0 . . . . . . . . . . . . . . 5926 1 212 1DHAH . 1 1 30 30 GLU HA H 1 . . 1 1 30 30 GLU H H 1 . -0.7 . . . . . . . . . . . . . . 5926 1 213 1DHAH . 1 1 31 31 GLU HA H 1 . . 1 1 31 31 GLU H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1 214 1DHAH . 1 1 32 32 ILE HA H 1 . . 1 1 32 32 ILE H H 1 . 0.1 . . . . . . . . . . . . . . 5926 1 215 1DHAH . 1 1 34 34 ASP HA H 1 . . 1 1 34 34 ASP H H 1 . -1.3 . . . . . . . . . . . . . . 5926 1 216 1DHAH . 1 1 35 35 ASP HA H 1 . . 1 1 35 35 ASP H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 217 1DHAH . 1 1 36 36 TRP HA H 1 . . 1 1 36 36 TRP H H 1 . 3.3 . . . . . . . . . . . . . . 5926 1 218 1DHAH . 1 1 37 37 VAL HA H 1 . . 1 1 37 37 VAL H H 1 . -1.3 . . . . . . . . . . . . . . 5926 1 219 1DHAH . 1 1 38 38 CYS HA H 1 . . 1 1 38 38 CYS H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 220 1DHAH . 1 1 40 40 ILE HA H 1 . . 1 1 40 40 ILE H H 1 . 1.6 . . . . . . . . . . . . . . 5926 1 221 1DHAH . 1 1 41 41 CYS HA H 1 . . 1 1 41 41 CYS H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 222 1DHAH . 1 1 42 42 GLY HA H 1 . . 1 1 42 42 GLY H H 1 . -5.0 . . . . . . . . . . . . . . 5926 1 223 1DHAH . 1 1 43 43 ALA HA H 1 . . 1 1 43 43 ALA H H 1 . 3.3 . . . . . . . . . . . . . . 5926 1 224 1DHAH . 1 1 45 45 LYS HA H 1 . . 1 1 45 45 LYS H H 1 . -2.6 . . . . . . . . . . . . . . 5926 1 225 1DHAH . 1 1 46 46 SER HA H 1 . . 1 1 46 46 SER H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1 226 1DHAH . 1 1 47 47 GLU HA H 1 . . 1 1 47 47 GLU H H 1 . -3.1 . . . . . . . . . . . . . . 5926 1 227 1DHAH . 1 1 48 48 PHE HA H 1 . . 1 1 48 48 PHE H H 1 . 1.0 . . . . . . . . . . . . . . 5926 1 228 1DHAH . 1 1 49 49 GLU HA H 1 . . 1 1 49 49 GLU H H 1 . 2.2 . . . . . . . . . . . . . . 5926 1 229 1DHAH . 1 1 50 50 LYS HA H 1 . . 1 1 50 50 LYS H H 1 . 2.5 . . . . . . . . . . . . . . 5926 1 230 1DHAH . 1 1 51 51 LEU HA H 1 . . 1 1 51 51 LEU H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1 231 1DHAH . 1 1 52 52 GLU HA H 1 . . 1 1 52 52 GLU H H 1 . 1.7 . . . . . . . . . . . . . . 5926 1 232 1DHAH . 1 1 53 53 ASP HA H 1 . . 1 1 53 53 ASP H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 233 1DHAH . 1 1 1 1 ALA HA H 1 . . 1 1 2 2 LYS H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1 234 1DHAH . 1 1 2 2 LYS HA H 1 . . 1 1 3 3 TYR H H 1 . -0.8 . . . . . . . . . . . . . . 5926 1 235 1DHAH . 1 1 3 3 TYR HA H 1 . . 1 1 4 4 VAL H H 1 . 3.5 . . . . . . . . . . . . . . 5926 1 236 1DHAH . 1 1 4 4 VAL HA H 1 . . 1 1 5 5 CYS H H 1 . -1.5 . . . . . . . . . . . . . . 5926 1 237 1DHAH . 1 1 6 6 LYS HA H 1 . . 1 1 7 7 ILE H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1 238 1DHAH . 1 1 7 7 ILE HA H 1 . . 1 1 8 8 CYS H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1 239 1DHAH . 1 1 8 8 CYS HA H 1 . . 1 1 9 9 GLY H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1 240 1DHAH . 1 1 10 10 TYR HA H 1 . . 1 1 11 11 ILE H H 1 . 1.0 . . . . . . . . . . . . . . 5926 1 241 1DHAH . 1 1 11 11 ILE HA H 1 . . 1 1 12 12 TYR H H 1 . 1.2 . . . . . . . . . . . . . . 5926 1 242 1DHAH . 1 1 12 12 TYR HA H 1 . . 1 1 13 13 ASP H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 243 1DHAH . 1 1 14 14 GLU HA H 1 . . 1 1 15 15 ASP H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1 244 1DHAH . 1 1 15 15 ASP HA H 1 . . 1 1 16 16 ALA H H 1 . 3.5 . . . . . . . . . . . . . . 5926 1 245 1DHAH . 1 1 16 16 ALA HA H 1 . . 1 1 17 17 GLY H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1 246 1DHAH . 1 1 19 19 PRO HA H 1 . . 1 1 20 20 ASP H H 1 . 1.0 . . . . . . . . . . . . . . 5926 1 247 1DHAH . 1 1 20 20 ASP HA H 1 . . 1 1 21 21 ASN H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 248 1DHAH . 1 1 21 21 ASN HA H 1 . . 1 1 22 22 GLY H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1 249 1DHAH . 1 1 23 23 VAL HA H 1 . . 1 1 24 24 SER H H 1 . 0.5 . . . . . . . . . . . . . . 5926 1 250 1DHAH . 1 1 25 25 PRO HA H 1 . . 1 1 26 26 GLY H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1 251 1DHAH . 1 1 27 27 THR HA H 1 . . 1 1 28 28 LYS H H 1 . 1.2 . . . . . . . . . . . . . . 5926 1 252 1DHAH . 1 1 28 28 LYS HA H 1 . . 1 1 29 29 PHE H H 1 . 1.8 . . . . . . . . . . . . . . 5926 1 253 1DHAH . 1 1 29 29 PHE HA H 1 . . 1 1 30 30 GLU H H 1 . -0.8 . . . . . . . . . . . . . . 5926 1 254 1DHAH . 1 1 30 30 GLU HA H 1 . . 1 1 31 31 GLU H H 1 . 2.8 . . . . . . . . . . . . . . 5926 1 255 1DHAH . 1 1 31 31 GLU HA H 1 . . 1 1 32 32 ILE H H 1 . 1.0 . . . . . . . . . . . . . . 5926 1 256 1DHAH . 1 1 32 32 ILE HA H 1 . . 1 1 34 34 ASP H H 1 . 0.5 . . . . . . . . . . . . . . 5926 1 257 1DHAH . 1 1 34 34 ASP HA H 1 . . 1 1 35 35 ASP H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1 258 1DHAH . 1 1 35 35 ASP HA H 1 . . 1 1 36 36 TRP H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1 259 1DHAH . 1 1 36 36 TRP HA H 1 . . 1 1 37 37 VAL H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 260 1DHAH . 1 1 39 39 PRO HA H 1 . . 1 1 40 40 ILE H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 261 1DHAH . 1 1 40 40 ILE HA H 1 . . 1 1 41 41 CYS H H 1 . 2.5 . . . . . . . . . . . . . . 5926 1 262 1DHAH . 1 1 44 44 PRO HA H 1 . . 1 1 45 45 LYS H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1 263 1DHAH . 1 1 46 46 SER HA H 1 . . 1 1 47 47 GLU H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1 264 1DHAH . 1 1 48 48 PHE HA H 1 . . 1 1 49 49 GLU H H 1 . -4.0 . . . . . . . . . . . . . . 5926 1 265 1DHAH . 1 1 49 49 GLU HA H 1 . . 1 1 50 50 LYS H H 1 . -3.5 . . . . . . . . . . . . . . 5926 1 266 1DHAH . 1 1 50 50 LYS HA H 1 . . 1 1 51 51 LEU H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1 267 1DHAH . 1 1 52 52 GLU HA H 1 . . 1 1 53 53 ASP H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1 stop_ save_ save_Bicelle_residual_dipolar_couplings _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode Bicelle_residual_dipolar_couplings _RDC_list.Entry_ID 5926 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID . _RDC_list.Sample_condition_list_label . _RDC_list.Spectrometer_frequency_1H . _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details ; The data were collected at 500 and 800 MHz. The error is the estimated experimental precision. Our computational methods require the errors to be expanded because the ability to fit the data to a model is more affected by assumptions about local geometry (i.e bond lengths, planarity, orientation, etc.) ; _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '15N coupled HSQC' 2 $sample_2 . 5926 2 2 'soft HNCA-E.COSY' 2 $sample_2 . 5926 2 3 'modified HNCO' 2 $sample_2 . 5926 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DHN . 1 1 2 2 LYS H H 1 . . 1 1 2 2 LYS N N 15 . 10.1 . . . . . . . . . . . . . . 5926 2 2 1DHN . 1 1 3 3 TYR H H 1 . . 1 1 3 3 TYR N N 15 . 10.6 . . . . . . . . . . . . . . 5926 2 3 1DHN . 1 1 4 4 VAL H H 1 . . 1 1 4 4 VAL N N 15 . 2.6 . . . . . . . . . . . . . . 5926 2 4 1DHN . 1 1 5 5 CYS H H 1 . . 1 1 5 5 CYS N N 15 . 6.9 . . . . . . . . . . . . . . 5926 2 5 1DHN . 1 1 6 6 LYS H H 1 . . 1 1 6 6 LYS N N 15 . -16.5 . . . . . . . . . . . . . . 5926 2 6 1DHN . 1 1 7 7 ILE H H 1 . . 1 1 7 7 ILE N N 15 . 2.5 . . . . . . . . . . . . . . 5926 2 7 1DHN . 1 1 8 8 CYS H H 1 . . 1 1 8 8 CYS N N 15 . -13.7 . . . . . . . . . . . . . . 5926 2 8 1DHN . 1 1 9 9 GLY H H 1 . . 1 1 9 9 GLY N N 15 . -5.6 . . . . . . . . . . . . . . 5926 2 9 1DHN . 1 1 10 10 TYR H H 1 . . 1 1 10 10 TYR N N 15 . 5.6 . . . . . . . . . . . . . . 5926 2 10 1DHN . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE N N 15 . -1.6 . . . . . . . . . . . . . . 5926 2 11 1DHN . 1 1 12 12 TYR H H 1 . . 1 1 12 12 TYR N N 15 . 14.7 . . . . . . . . . . . . . . 5926 2 12 1DHN . 1 1 13 13 ASP H H 1 . . 1 1 13 13 ASP N N 15 . 2.1 . . . . . . . . . . . . . . 5926 2 13 1DHN . 1 1 14 14 GLU H H 1 . . 1 1 14 14 GLU N N 15 . 12.6 . . . . . . . . . . . . . . 5926 2 14 1DHN . 1 1 15 15 ASP H H 1 . . 1 1 15 15 ASP N N 15 . 5.6 . . . . . . . . . . . . . . 5926 2 15 1DHN . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA N N 15 . 18.1 . . . . . . . . . . . . . . 5926 2 16 1DHN . 1 1 17 17 GLY H H 1 . . 1 1 17 17 GLY N N 15 . 11.5 . . . . . . . . . . . . . . 5926 2 17 1DHN . 1 1 18 18 ASP H H 1 . . 1 1 18 18 ASP N N 15 . -9.0 . . . . . . . . . . . . . . 5926 2 18 1DHN . 1 1 20 20 ASP H H 1 . . 1 1 20 20 ASP N N 15 . 6.7 . . . . . . . . . . . . . . 5926 2 19 1DHN . 1 1 21 21 ASN H H 1 . . 1 1 21 21 ASN N N 15 . 2.4 . . . . . . . . . . . . . . 5926 2 20 1DHN . 1 1 22 22 GLY H H 1 . . 1 1 22 22 GLY N N 15 . 3.5 . . . . . . . . . . . . . . 5926 2 21 1DHN . 1 1 23 23 VAL H H 1 . . 1 1 23 23 VAL N N 15 . -22.7 . . . . . . . . . . . . . . 5926 2 22 1DHN . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER N N 15 . -8.9 . . . . . . . . . . . . . . 5926 2 23 1DHN . 1 1 27 27 THR H H 1 . . 1 1 27 27 THR N N 15 . -18.5 . . . . . . . . . . . . . . 5926 2 24 1DHN . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS N N 15 . -14.5 . . . . . . . . . . . . . . 5926 2 25 1DHN . 1 1 29 29 PHE H H 1 . . 1 1 29 29 PHE N N 15 . 6.8 . . . . . . . . . . . . . . 5926 2 26 1DHN . 1 1 30 30 GLU H H 1 . . 1 1 30 30 GLU N N 15 . 3.5 . . . . . . . . . . . . . . 5926 2 27 1DHN . 1 1 31 31 GLU H H 1 . . 1 1 31 31 GLU N N 15 . 1.8 . . . . . . . . . . . . . . 5926 2 28 1DHN . 1 1 32 32 ILE H H 1 . . 1 1 32 32 ILE N N 15 . 11.9 . . . . . . . . . . . . . . 5926 2 29 1DHN . 1 1 35 35 ASP H H 1 . . 1 1 35 35 ASP N N 15 . 2.1 . . . . . . . . . . . . . . 5926 2 30 1DHN . 1 1 36 36 TRP H H 1 . . 1 1 36 36 TRP N N 15 . -22.2 . . . . . . . . . . . . . . 5926 2 31 1DHN . 1 1 37 37 VAL H H 1 . . 1 1 37 37 VAL N N 15 . 15.9 . . . . . . . . . . . . . . 5926 2 32 1DHN . 1 1 38 38 CYS H H 1 . . 1 1 38 38 CYS N N 15 . 18.3 . . . . . . . . . . . . . . 5926 2 33 1DHN . 1 1 40 40 ILE H H 1 . . 1 1 40 40 ILE N N 15 . -7.5 . . . . . . . . . . . . . . 5926 2 34 1DHN . 1 1 41 41 CYS H H 1 . . 1 1 41 41 CYS N N 15 . -13.6 . . . . . . . . . . . . . . 5926 2 35 1DHN . 1 1 43 43 ALA H H 1 . . 1 1 43 43 ALA N N 15 . -3.9 . . . . . . . . . . . . . . 5926 2 36 1DHN . 1 1 45 45 LYS H H 1 . . 1 1 45 45 LYS N N 15 . 7.9 . . . . . . . . . . . . . . 5926 2 37 1DHN . 1 1 46 46 SER H H 1 . . 1 1 46 46 SER N N 15 . 5.8 . . . . . . . . . . . . . . 5926 2 38 1DHN . 1 1 47 47 GLU H H 1 . . 1 1 47 47 GLU N N 15 . 13.7 . . . . . . . . . . . . . . 5926 2 39 1DHN . 1 1 48 48 PHE H H 1 . . 1 1 48 48 PHE N N 15 . -9.7 . . . . . . . . . . . . . . 5926 2 40 1DHN . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU N N 15 . -13.3 . . . . . . . . . . . . . . 5926 2 41 1DHN . 1 1 50 50 LYS H H 1 . . 1 1 50 50 LYS N N 15 . -0.5 . . . . . . . . . . . . . . 5926 2 42 1DHC . 1 1 2 2 LYS H H 1 . . 1 1 2 2 LYS C C 13 . -6.0 . . . . . . . . . . . . . . 5926 2 43 1DHC . 1 1 3 3 TYR H H 1 . . 1 1 3 3 TYR C C 13 . -3.1 . . . . . . . . . . . . . . 5926 2 44 1DHC . 1 1 4 4 VAL H H 1 . . 1 1 4 4 VAL C C 13 . -4.5 . . . . . . . . . . . . . . 5926 2 45 1DHC . 1 1 5 5 CYS H H 1 . . 1 1 5 5 CYS C C 13 . 1.8 . . . . . . . . . . . . . . 5926 2 46 1DHC . 1 1 7 7 ILE H H 1 . . 1 1 7 7 ILE C C 13 . -5.0 . . . . . . . . . . . . . . 5926 2 47 1DHC . 1 1 9 9 GLY H H 1 . . 1 1 9 9 GLY C C 13 . 8.6 . . . . . . . . . . . . . . 5926 2 48 1DHC . 1 1 10 10 TYR H H 1 . . 1 1 10 10 TYR C C 13 . -3.5 . . . . . . . . . . . . . . 5926 2 49 1DHC . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE C C 13 . -5.7 . . . . . . . . . . . . . . 5926 2 50 1DHC . 1 1 12 12 TYR H H 1 . . 1 1 12 12 TYR C C 13 . -3.0 . . . . . . . . . . . . . . 5926 2 51 1DHC . 1 1 13 13 ASP H H 1 . . 1 1 13 13 ASP C C 13 . -3.7 . . . . . . . . . . . . . . 5926 2 52 1DHC . 1 1 15 15 ASP H H 1 . . 1 1 15 15 ASP C C 13 . -0.9 . . . . . . . . . . . . . . 5926 2 53 1DHC . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA C C 13 . 0.5 . . . . . . . . . . . . . . 5926 2 54 1DHC . 1 1 17 17 GLY H H 1 . . 1 1 17 17 GLY C C 13 . -4.3 . . . . . . . . . . . . . . 5926 2 55 1DHC . 1 1 18 18 ASP H H 1 . . 1 1 18 18 ASP C C 13 . -2.1 . . . . . . . . . . . . . . 5926 2 56 1DHC . 1 1 20 20 ASP H H 1 . . 1 1 20 20 ASP C C 13 . 1.5 . . . . . . . . . . . . . . 5926 2 57 1DHC . 1 1 21 21 ASN H H 1 . . 1 1 21 21 ASN C C 13 . -0.6 . . . . . . . . . . . . . . 5926 2 58 1DHC . 1 1 22 22 GLY H H 1 . . 1 1 22 22 GLY C C 13 . -5.1 . . . . . . . . . . . . . . 5926 2 59 1DHC . 1 1 23 23 VAL H H 1 . . 1 1 23 23 VAL C C 13 . 0.6 . . . . . . . . . . . . . . 5926 2 60 1DHC . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER C C 13 . 6.4 . . . . . . . . . . . . . . 5926 2 61 1DHC . 1 1 27 27 THR H H 1 . . 1 1 27 27 THR C C 13 . 4.6 . . . . . . . . . . . . . . 5926 2 62 1DHC . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS C C 13 . 6.3 . . . . . . . . . . . . . . 5926 2 63 1DHC . 1 1 29 29 PHE H H 1 . . 1 1 29 29 PHE C C 13 . -4.7 . . . . . . . . . . . . . . 5926 2 64 1DHC . 1 1 30 30 GLU H H 1 . . 1 1 30 30 GLU C C 13 . 4.2 . . . . . . . . . . . . . . 5926 2 65 1DHC . 1 1 31 31 GLU H H 1 . . 1 1 31 31 GLU C C 13 . -3.0 . . . . . . . . . . . . . . 5926 2 66 1DHC . 1 1 32 32 ILE H H 1 . . 1 1 32 32 ILE C C 13 . -3.0 . . . . . . . . . . . . . . 5926 2 67 1DHC . 1 1 35 35 ASP H H 1 . . 1 1 35 35 ASP C C 13 . -6.1 . . . . . . . . . . . . . . 5926 2 68 1DHC . 1 1 36 36 TRP H H 1 . . 1 1 36 36 TRP C C 13 . 1.2 . . . . . . . . . . . . . . 5926 2 69 1DHC . 1 1 37 37 VAL H H 1 . . 1 1 37 37 VAL C C 13 . 0.2 . . . . . . . . . . . . . . 5926 2 70 1DHC . 1 1 38 38 CYS H H 1 . . 1 1 38 38 CYS C C 13 . -5.5 . . . . . . . . . . . . . . 5926 2 71 1DHC . 1 1 40 40 ILE H H 1 . . 1 1 40 40 ILE C C 13 . -3.3 . . . . . . . . . . . . . . 5926 2 72 1DHC . 1 1 41 41 CYS H H 1 . . 1 1 41 41 CYS C C 13 . -1.6 . . . . . . . . . . . . . . 5926 2 73 1DHC . 1 1 43 43 ALA H H 1 . . 1 1 43 43 ALA C C 13 . -4.0 . . . . . . . . . . . . . . 5926 2 74 1DHC . 1 1 45 45 LYS H H 1 . . 1 1 45 45 LYS C C 13 . -5.2 . . . . . . . . . . . . . . 5926 2 75 1DHC . 1 1 46 46 SER H H 1 . . 1 1 46 46 SER C C 13 . -4.6 . . . . . . . . . . . . . . 5926 2 76 1DHC . 1 1 47 47 GLU H H 1 . . 1 1 47 47 GLU C C 13 . 0.4 . . . . . . . . . . . . . . 5926 2 77 1DHC . 1 1 48 48 PHE H H 1 . . 1 1 48 48 PHE C C 13 . 7.0 . . . . . . . . . . . . . . 5926 2 78 1DHC . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU C C 13 . -1.5 . . . . . . . . . . . . . . 5926 2 79 1DHC . 1 1 50 50 LYS H H 1 . . 1 1 50 50 LYS C C 13 . 5.1 . . . . . . . . . . . . . . 5926 2 80 1DHACA . 1 1 2 2 LYS HA H 1 . . 1 1 2 2 LYS CA C 13 . -27.0 . . . . . . . . . . . . . . 5926 2 81 1DHACA . 1 1 3 3 TYR HA H 1 . . 1 1 3 3 TYR CA C 13 . -18.0 . . . . . . . . . . . . . . 5926 2 82 1DHACA . 1 1 4 4 VAL HA H 1 . . 1 1 4 4 VAL CA C 13 . -22.0 . . . . . . . . . . . . . . 5926 2 83 1DHACA . 1 1 5 5 CYS HA H 1 . . 1 1 5 5 CYS CA C 13 . 20.0 . . . . . . . . . . . . . . 5926 2 84 1DHACA . 1 1 7 7 ILE HA H 1 . . 1 1 7 7 ILE CA C 13 . -26.0 . . . . . . . . . . . . . . 5926 2 85 1DHACA . 1 1 8 8 CYS HA H 1 . . 1 1 8 8 CYS CA C 13 . 35.0 . . . . . . . . . . . . . . 5926 2 86 1DHACA . 1 1 10 10 TYR HA H 1 . . 1 1 10 10 TYR CA C 13 . -15.0 . . . . . . . . . . . . . . 5926 2 87 1DHACA . 1 1 11 11 ILE HA H 1 . . 1 1 11 11 ILE CA C 13 . -17.0 . . . . . . . . . . . . . . 5926 2 88 1DHACA . 1 1 12 12 TYR HA H 1 . . 1 1 12 12 TYR CA C 13 . -15.0 . . . . . . . . . . . . . . 5926 2 89 1DHACA . 1 1 13 13 ASP HA H 1 . . 1 1 13 13 ASP CA C 13 . -23.0 . . . . . . . . . . . . . . 5926 2 90 1DHACA . 1 1 14 14 GLU HA H 1 . . 1 1 14 14 GLU CA C 13 . -20.0 . . . . . . . . . . . . . . 5926 2 91 1DHACA . 1 1 15 15 ASP HA H 1 . . 1 1 15 15 ASP CA C 13 . 30.0 . . . . . . . . . . . . . . 5926 2 92 1DHACA . 1 1 16 16 ALA HA H 1 . . 1 1 16 16 ALA CA C 13 . -40.0 . . . . . . . . . . . . . . 5926 2 93 1DHACA . 1 1 17 17 GLY HA H 1 . . 1 1 17 17 GLY CA C 13 . -25.0 . . . . . . . . . . . . . . 5926 2 94 1DHACA . 1 1 18 18 ASP HA H 1 . . 1 1 18 18 ASP CA C 13 . 23.0 . . . . . . . . . . . . . . 5926 2 95 1DHACA . 1 1 20 20 ASP HA H 1 . . 1 1 20 20 ASP CA C 13 . -31.0 . . . . . . . . . . . . . . 5926 2 96 1DHACA . 1 1 21 21 ASN HA H 1 . . 1 1 21 21 ASN CA C 13 . -6.0 . . . . . . . . . . . . . . 5926 2 97 1DHACA . 1 1 22 22 GLY HA H 1 . . 1 1 22 22 GLY CA C 13 . -57.0 . . . . . . . . . . . . . . 5926 2 98 1DHACA . 1 1 23 23 VAL HA H 1 . . 1 1 23 23 VAL CA C 13 . 38.0 . . . . . . . . . . . . . . 5926 2 99 1DHACA . 1 1 24 24 SER HA H 1 . . 1 1 24 24 SER CA C 13 . 13.0 . . . . . . . . . . . . . . 5926 2 100 1DHACA . 1 1 27 27 THR HA H 1 . . 1 1 27 27 THR CA C 13 . 45.0 . . . . . . . . . . . . . . 5926 2 101 1DHACA . 1 1 28 28 LYS HA H 1 . . 1 1 28 28 LYS CA C 13 . -6.0 . . . . . . . . . . . . . . 5926 2 102 1DHACA . 1 1 29 29 PHE HA H 1 . . 1 1 29 29 PHE CA C 13 . 16.0 . . . . . . . . . . . . . . 5926 2 103 1DHACA . 1 1 30 30 GLU HA H 1 . . 1 1 30 30 GLU CA C 13 . -23.0 . . . . . . . . . . . . . . 5926 2 104 1DHACA . 1 1 31 31 GLU HA H 1 . . 1 1 31 31 GLU CA C 13 . 2.0 . . . . . . . . . . . . . . 5926 2 105 1DHACA . 1 1 32 32 ILE HA H 1 . . 1 1 32 32 ILE CA C 13 . -25.0 . . . . . . . . . . . . . . 5926 2 106 1DHACA . 1 1 35 35 ASP HA H 1 . . 1 1 35 35 ASP CA C 13 . -26.0 . . . . . . . . . . . . . . 5926 2 107 1DHACA . 1 1 36 36 TRP HA H 1 . . 1 1 36 36 TRP CA C 13 . -3.0 . . . . . . . . . . . . . . 5926 2 108 1DHACA . 1 1 37 37 VAL HA H 1 . . 1 1 37 37 VAL CA C 13 . -13.0 . . . . . . . . . . . . . . 5926 2 109 1DHACA . 1 1 38 38 CYS HA H 1 . . 1 1 38 38 CYS CA C 13 . 5.0 . . . . . . . . . . . . . . 5926 2 110 1DHACA . 1 1 41 41 CYS HA H 1 . . 1 1 41 41 CYS CA C 13 . 47.0 . . . . . . . . . . . . . . 5926 2 111 1DHACA . 1 1 43 43 ALA HA H 1 . . 1 1 43 43 ALA CA C 13 . -27.0 . . . . . . . . . . . . . . 5926 2 112 1DHACA . 1 1 45 45 LYS HA H 1 . . 1 1 45 45 LYS CA C 13 . -10.0 . . . . . . . . . . . . . . 5926 2 113 1DHACA . 1 1 47 47 GLU HA H 1 . . 1 1 47 47 GLU CA C 13 . -33.0 . . . . . . . . . . . . . . 5926 2 114 1DHACA . 1 1 48 48 PHE HA H 1 . . 1 1 48 48 PHE CA C 13 . 42.0 . . . . . . . . . . . . . . 5926 2 115 1DHACA . 1 1 49 49 GLU HA H 1 . . 1 1 49 49 GLU CA C 13 . 35.0 . . . . . . . . . . . . . . 5926 2 116 1DHACA . 1 1 50 50 LYS HA H 1 . . 1 1 50 50 LYS CA C 13 . -27.0 . . . . . . . . . . . . . . 5926 2 117 1DHAH . 1 1 2 2 LYS HA H 1 . . 1 1 2 2 LYS H H 1 . 0.0 . . . . . . . . . . . . . . 5926 2 118 1DHAH . 1 1 3 3 TYR HA H 1 . . 1 1 3 3 TYR H H 1 . -10.4 . . . . . . . . . . . . . . 5926 2 119 1DHAH . 1 1 4 4 VAL HA H 1 . . 1 1 4 4 VAL H H 1 . 5.0 . . . . . . . . . . . . . . 5926 2 120 1DHAH . 1 1 5 5 CYS HA H 1 . . 1 1 5 5 CYS H H 1 . -0.4 . . . . . . . . . . . . . . 5926 2 121 1DHAH . 1 1 7 7 ILE HA H 1 . . 1 1 7 7 ILE H H 1 . 1.3 . . . . . . . . . . . . . . 5926 2 122 1DHAH . 1 1 8 8 CYS HA H 1 . . 1 1 8 8 CYS H H 1 . 7.4 . . . . . . . . . . . . . . 5926 2 123 1DHAH . 1 1 9 9 GLY HA H 1 . . 1 1 9 9 GLY H H 1 . -7.0 . . . . . . . . . . . . . . 5926 2 124 1DHAH . 1 1 10 10 TYR HA H 1 . . 1 1 10 10 TYR H H 1 . -6.5 . . . . . . . . . . . . . . 5926 2 125 1DHAH . 1 1 11 11 ILE HA H 1 . . 1 1 11 11 ILE H H 1 . 2.0 . . . . . . . . . . . . . . 5926 2 126 1DHAH . 1 1 12 12 TYR HA H 1 . . 1 1 12 12 TYR H H 1 . -4.0 . . . . . . . . . . . . . . 5926 2 127 1DHAH . 1 1 14 14 GLU HA H 1 . . 1 1 14 14 GLU H H 1 . 2.8 . . . . . . . . . . . . . . 5926 2 128 1DHAH . 1 1 15 15 ASP HA H 1 . . 1 1 15 15 ASP H H 1 . -1.5 . . . . . . . . . . . . . . 5926 2 129 1DHAH . 1 1 16 16 ALA HA H 1 . . 1 1 16 16 ALA H H 1 . -5.5 . . . . . . . . . . . . . . 5926 2 130 1DHAH . 1 1 17 17 GLY HA H 1 . . 1 1 17 17 GLY H H 1 . -10.0 . . . . . . . . . . . . . . 5926 2 131 1DHAH . 1 1 18 18 ASP HA H 1 . . 1 1 18 18 ASP H H 1 . 9.9 . . . . . . . . . . . . . . 5926 2 132 1DHAH . 1 1 20 20 ASP HA H 1 . . 1 1 20 20 ASP H H 1 . -2.5 . . . . . . . . . . . . . . 5926 2 133 1DHAH . 1 1 21 21 ASN HA H 1 . . 1 1 21 21 ASN H H 1 . -4.0 . . . . . . . . . . . . . . 5926 2 134 1DHAH . 1 1 23 23 VAL HA H 1 . . 1 1 23 23 VAL H H 1 . 9.5 . . . . . . . . . . . . . . 5926 2 135 1DHAH . 1 1 24 24 SER HA H 1 . . 1 1 24 24 SER H H 1 . -2.8 . . . . . . . . . . . . . . 5926 2 136 1DHAH . 1 1 27 27 THR HA H 1 . . 1 1 27 27 THR H H 1 . 7.4 . . . . . . . . . . . . . . 5926 2 137 1DHAH . 1 1 28 28 LYS HA H 1 . . 1 1 28 28 LYS H H 1 . -6.0 . . . . . . . . . . . . . . 5926 2 138 1DHAH . 1 1 29 29 PHE HA H 1 . . 1 1 29 29 PHE H H 1 . 0.0 . . . . . . . . . . . . . . 5926 2 139 1DHAH . 1 1 30 30 GLU HA H 1 . . 1 1 30 30 GLU H H 1 . -3.2 . . . . . . . . . . . . . . 5926 2 140 1DHAH . 1 1 31 31 GLU HA H 1 . . 1 1 31 31 GLU H H 1 . 0.0 . . . . . . . . . . . . . . 5926 2 141 1DHAH . 1 1 32 32 ILE HA H 1 . . 1 1 32 32 ILE H H 1 . 0.6 . . . . . . . . . . . . . . 5926 2 142 1DHAH . 1 1 35 35 ASP HA H 1 . . 1 1 35 35 ASP H H 1 . 5.0 . . . . . . . . . . . . . . 5926 2 143 1DHAH . 1 1 36 36 TRP HA H 1 . . 1 1 36 36 TRP H H 1 . 2.3 . . . . . . . . . . . . . . 5926 2 144 1DHAH . 1 1 37 37 VAL HA H 1 . . 1 1 37 37 VAL H H 1 . -7.0 . . . . . . . . . . . . . . 5926 2 145 1DHAH . 1 1 40 40 ILE HA H 1 . . 1 1 40 40 ILE H H 1 . 4.1 . . . . . . . . . . . . . . 5926 2 146 1DHAH . 1 1 41 41 CYS HA H 1 . . 1 1 41 41 CYS H H 1 . 4.2 . . . . . . . . . . . . . . 5926 2 147 1DHAH . 1 1 43 43 ALA HA H 1 . . 1 1 43 43 ALA H H 1 . -1.5 . . . . . . . . . . . . . . 5926 2 148 1DHAH . 1 1 45 45 LYS HA H 1 . . 1 1 45 45 LYS H H 1 . -2.1 . . . . . . . . . . . . . . 5926 2 149 1DHAH . 1 1 47 47 GLU HA H 1 . . 1 1 47 47 GLU H H 1 . -6.7 . . . . . . . . . . . . . . 5926 2 150 1DHAH . 1 1 48 48 PHE HA H 1 . . 1 1 48 48 PHE H H 1 . 2.5 . . . . . . . . . . . . . . 5926 2 151 1DHAH . 1 1 49 49 GLU HA H 1 . . 1 1 49 49 GLU H H 1 . 6.7 . . . . . . . . . . . . . . 5926 2 152 1DHAH . 1 1 50 50 LYS HA H 1 . . 1 1 50 50 LYS H H 1 . -5.5 . . . . . . . . . . . . . . 5926 2 stop_ save_