data_5747 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5747 _Entry.Title ; Solution structure of a four-helix bundle model, apo-DF1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-19 _Entry.Accession_date 2003-03-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 O. Maglio . . . 5747 2 F. Nastri . . . 5747 3 V. Pavone . . . 5747 4 A. Lombardi . . . 5747 5 W. DeGrado . F. . 5747 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5747 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 389 5747 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 3 . . 2008-07-11 2003-03-19 update BMRB 'updating non-standard residue' 5747 2 . . 2008-03-24 . update BMRB . 5747 1 . . 2003-05-22 2003-03-19 original author . 5747 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5747 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22558628 _Citation.DOI . _Citation.PubMed_ID 12655072 _Citation.Full_citation . _Citation.Title 'Preorganization of Molecular Binding Sites in Designed Diiron Proteins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 100 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3772 _Citation.Page_last 3777 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 O. Maglio . . . 5747 1 2 F. Nastri . . . 5747 1 3 V. Pavone . . . 5747 1 4 A. Lombardi . . . 5747 1 5 W. DeGrado . F. . 5747 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'De Novo Protein Design' 5747 1 'Alpha-Helical Bundle' 5747 1 'Diiron Protein Model' 5747 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DF1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DF1 _Assembly.Entry_ID 5747 _Assembly.ID 1 _Assembly.Name 'Homodimeric Alpha2 Four-Helix Bundle' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 dimer 5747 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 'DF1 Chain A' 1 $DF1_monomer . . . native . . 1 . . 5747 1 2 'DF1 Chain B' 1 $DF1_monomer . . . native . . 1 . . 5747 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 1NVO . . . . . . 5747 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Homodimeric Alpha2 Four-Helix Bundle' system 5747 1 DF1 abbreviation 5747 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DF1_monomer _Entity.Sf_category entity _Entity.Sf_framecode DF1_monomer _Entity.Entry_ID 5747 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Diiron protein model' _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 ; XDYLRELLKLELQLIKQYRE ALEYVKLPVLAKILEDEEKH IEWLETILGX ; _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 PDB 1EC5 . "Crystal Structure Of Four-Helix Bundle Model" . . . . . 95.83 50 100.00 100.00 8.48e-20 . . . . 5747 1 2 no PDB 1JM0 . "Crystal Structure Of Four-Helix Bundle Model" . . . . . 95.83 50 97.83 97.83 3.23e-19 . . . . 5747 1 3 no PDB 1JMB . "Crystal Structure Of Four-helix Bundle Model" . . . . . 95.83 50 97.83 97.83 3.23e-19 . . . . 5747 1 4 no PDB 1LT1 . "Sliding Helix Induced Change Of Coordination Geometry In A Model Di-Mn(Ii) Protein" . . . . . 95.83 50 97.83 97.83 4.77e-19 . . . . 5747 1 5 no PDB 1NVO . "Solution Structure Of A Four-Helix Bundle Model, Apo-Df1" . . . . . 95.83 50 100.00 100.00 8.48e-20 . . . . 5747 1 6 no PDB 1OVR . "Crystal Structure Of Four-helix Bundle Model Di-mn(ii)-df1-l13" . . . . . 95.83 50 100.00 100.00 8.48e-20 . . . . 5747 1 7 no PDB 1OVU . "Crystal Structure Of Four-helix Bundle Model Di-co(ii)-df1-l13a (form I)" . . . . . 95.83 50 97.83 97.83 3.23e-19 . . . . 5747 1 8 no PDB 1OVV . "Crystal Structure Of Four-Helix Bundle Model Di-Co(Ii)-Df1-L13a (Form Ii)" . . . . . 95.83 50 97.83 97.83 3.23e-19 . . . . 5747 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Diiron protein model' common 5747 1 DF1 abbreviation 5747 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 . ACE . 5747 1 2 . ASP . 5747 1 3 . TYR . 5747 1 4 . LEU . 5747 1 5 . ARG . 5747 1 6 . GLU . 5747 1 7 . LEU . 5747 1 8 . LEU . 5747 1 9 . LYS . 5747 1 10 . LEU . 5747 1 11 . GLU . 5747 1 12 . LEU . 5747 1 13 . GLN . 5747 1 14 . LEU . 5747 1 15 . ILE . 5747 1 16 . LYS . 5747 1 17 . GLN . 5747 1 18 . TYR . 5747 1 19 . ARG . 5747 1 20 . GLU . 5747 1 21 . ALA . 5747 1 22 . LEU . 5747 1 23 . GLU . 5747 1 24 . TYR . 5747 1 25 . VAL . 5747 1 26 . LYS . 5747 1 27 . LEU . 5747 1 28 . PRO . 5747 1 29 . VAL . 5747 1 30 . LEU . 5747 1 31 . ALA . 5747 1 32 . LYS . 5747 1 33 . ILE . 5747 1 34 . LEU . 5747 1 35 . GLU . 5747 1 36 . ASP . 5747 1 37 . GLU . 5747 1 38 . GLU . 5747 1 39 . LYS . 5747 1 40 . HIS . 5747 1 41 . ILE . 5747 1 42 . GLU . 5747 1 43 . TRP . 5747 1 44 . LEU . 5747 1 45 . GLU . 5747 1 46 . THR . 5747 1 47 . ILE . 5747 1 48 . LEU . 5747 1 49 . GLY . 5747 1 50 . NH2 . 5747 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 . ACE 1 1 5747 1 . ASP 2 2 5747 1 . TYR 3 3 5747 1 . LEU 4 4 5747 1 . ARG 5 5 5747 1 . GLU 6 6 5747 1 . LEU 7 7 5747 1 . LEU 8 8 5747 1 . LYS 9 9 5747 1 . LEU 10 10 5747 1 . GLU 11 11 5747 1 . LEU 12 12 5747 1 . GLN 13 13 5747 1 . LEU 14 14 5747 1 . ILE 15 15 5747 1 . LYS 16 16 5747 1 . GLN 17 17 5747 1 . TYR 18 18 5747 1 . ARG 19 19 5747 1 . GLU 20 20 5747 1 . ALA 21 21 5747 1 . LEU 22 22 5747 1 . GLU 23 23 5747 1 . TYR 24 24 5747 1 . VAL 25 25 5747 1 . LYS 26 26 5747 1 . LEU 27 27 5747 1 . PRO 28 28 5747 1 . VAL 29 29 5747 1 . LEU 30 30 5747 1 . ALA 31 31 5747 1 . LYS 32 32 5747 1 . ILE 33 33 5747 1 . LEU 34 34 5747 1 . GLU 35 35 5747 1 . ASP 36 36 5747 1 . GLU 37 37 5747 1 . GLU 38 38 5747 1 . LYS 39 39 5747 1 . HIS 40 40 5747 1 . ILE 41 41 5747 1 . GLU 42 42 5747 1 . TRP 43 43 5747 1 . LEU 44 44 5747 1 . GLU 45 45 5747 1 . THR 46 46 5747 1 . ILE 47 47 5747 1 . LEU 48 48 5747 1 . GLY 49 49 5747 1 . NH2 50 50 5747 1 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 5747 _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 $DF1_monomer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Not applicable.' . . 5747 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 5747 _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 $DF1_monomer . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5747 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 5747 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 PDBE _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 Thu Jul 14 16:15:33 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 O=CC SMILES ACDLabs 10.04 5747 ACE CC=O SMILES_CANONICAL CACTVS 3.341 5747 ACE CC=O SMILES CACTVS 3.341 5747 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5747 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 5747 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 5747 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 5747 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 5747 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5747 ACE 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 C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 5747 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 5747 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 5747 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 5747 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 5747 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 5747 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 5747 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 5747 ACE 2 . SING C CH3 no N 2 . 5747 ACE 3 . SING C H no N 3 . 5747 ACE 4 . SING CH3 H1 no N 4 . 5747 ACE 5 . SING CH3 H2 no N 5 . 5747 ACE 6 . SING CH3 H3 no N 6 . 5747 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 5747 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _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 Thu Jul 14 16:09:34 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 N SMILES ACDLabs 10.04 5747 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 5747 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5747 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 5747 NH2 [NH2] SMILES CACTVS 3.341 5747 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5747 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5747 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 5747 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5747 NH2 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 N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 5747 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5747 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5747 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 5747 NH2 2 . SING N HN2 no N 2 . 5747 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5747 _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 'Diiron protein model' . . . 1 $DF1_monomer . . 1.0 . . mM . . . . 5747 1 2 H20 . . . . . . . 90 . . % . . . . 5747 1 3 DMSO [U-2H] . . . . . . 10 . . % . . . . 5747 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5747 _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 4.0 0.1 n/a 5747 1 temperature 298 1 K 5747 1 pressure 1 . atm 5747 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5747 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5747 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5747 _Software.ID 2 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 5747 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5747 _Software.ID 3 _Software.Name AMBER _Software.Version 7.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5747 3 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 5747 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5747 _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 AVANCE . 600 . . . 5747 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 5747 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5747 1 2 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5747 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5747 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5747 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5747 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_apo_df1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode apo_df1 _Assigned_chem_shift_list.Entry_ID 5747 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5747 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 ASP H H 1 8.353 0.002 . 1 . . . . . . . . 5747 1 2 . 1 1 2 2 ASP HA H 1 4.512 0.005 . 1 . . . . . . . . 5747 1 3 . 1 1 2 2 ASP HB2 H 1 2.732 0.007 . 2 . . . . . . . . 5747 1 4 . 1 1 2 2 ASP HB3 H 1 2.627 0.005 . 2 . . . . . . . . 5747 1 5 . 1 1 3 3 TYR H H 1 7.528 0.005 . 1 . . . . . . . . 5747 1 6 . 1 1 3 3 TYR HA H 1 4.065 0.006 . 1 . . . . . . . . 5747 1 7 . 1 1 3 3 TYR HB2 H 1 3.028 0.008 . 2 . . . . . . . . 5747 1 8 . 1 1 3 3 TYR HB3 H 1 2.814 0.003 . 2 . . . . . . . . 5747 1 9 . 1 1 3 3 TYR HD1 H 1 7.056 0.004 . 1 . . . . . . . . 5747 1 10 . 1 1 3 3 TYR HD2 H 1 7.056 0.004 . 1 . . . . . . . . 5747 1 11 . 1 1 3 3 TYR HE1 H 1 6.647 0.004 . 1 . . . . . . . . 5747 1 12 . 1 1 3 3 TYR HE2 H 1 6.647 0.004 . 1 . . . . . . . . 5747 1 13 . 1 1 4 4 LEU H H 1 8.000 0.007 . 1 . . . . . . . . 5747 1 14 . 1 1 4 4 LEU HA H 1 4.071 0.007 . 1 . . . . . . . . 5747 1 15 . 1 1 4 4 LEU HB2 H 1 1.944 0.008 . 1 . . . . . . . . 5747 1 16 . 1 1 4 4 LEU HB3 H 1 1.944 0.008 . 1 . . . . . . . . 5747 1 17 . 1 1 4 4 LEU HG H 1 1.698 0.007 . 1 . . . . . . . . 5747 1 18 . 1 1 4 4 LEU HD11 H 1 0.877 0.007 . 1 . . . . . . . . 5747 1 19 . 1 1 4 4 LEU HD12 H 1 0.877 0.007 . 1 . . . . . . . . 5747 1 20 . 1 1 4 4 LEU HD13 H 1 0.877 0.007 . 1 . . . . . . . . 5747 1 21 . 1 1 4 4 LEU HD21 H 1 0.877 0.007 . 1 . . . . . . . . 5747 1 22 . 1 1 4 4 LEU HD22 H 1 0.877 0.007 . 1 . . . . . . . . 5747 1 23 . 1 1 4 4 LEU HD23 H 1 0.877 0.007 . 1 . . . . . . . . 5747 1 24 . 1 1 5 5 ARG H H 1 7.948 0.003 . 1 . . . . . . . . 5747 1 25 . 1 1 5 5 ARG HA H 1 4.110 0.007 . 1 . . . . . . . . 5747 1 26 . 1 1 5 5 ARG HB2 H 1 2.000 0.005 . 1 . . . . . . . . 5747 1 27 . 1 1 5 5 ARG HB3 H 1 2.000 0.005 . 1 . . . . . . . . 5747 1 28 . 1 1 5 5 ARG HG2 H 1 1.812 0.004 . 2 . . . . . . . . 5747 1 29 . 1 1 5 5 ARG HG3 H 1 1.569 0.008 . 2 . . . . . . . . 5747 1 30 . 1 1 5 5 ARG HD2 H 1 3.187 0.006 . 1 . . . . . . . . 5747 1 31 . 1 1 5 5 ARG HD3 H 1 3.187 0.006 . 1 . . . . . . . . 5747 1 32 . 1 1 5 5 ARG HE H 1 7.395 0.006 . 1 . . . . . . . . 5747 1 33 . 1 1 6 6 GLU H H 1 7.828 0.006 . 1 . . . . . . . . 5747 1 34 . 1 1 6 6 GLU HA H 1 3.783 0.003 . 1 . . . . . . . . 5747 1 35 . 1 1 6 6 GLU HB2 H 1 2.046 0.006 . 1 . . . . . . . . 5747 1 36 . 1 1 6 6 GLU HB3 H 1 2.046 0.006 . 1 . . . . . . . . 5747 1 37 . 1 1 6 6 GLU HG2 H 1 2.309 0.008 . 1 . . . . . . . . 5747 1 38 . 1 1 6 6 GLU HG3 H 1 2.309 0.008 . 1 . . . . . . . . 5747 1 39 . 1 1 7 7 LEU H H 1 7.828 0.007 . 1 . . . . . . . . 5747 1 40 . 1 1 7 7 LEU HA H 1 1.721 0.001 . 1 . . . . . . . . 5747 1 41 . 1 1 7 7 LEU HB2 H 1 1.141 0.005 . 1 . . . . . . . . 5747 1 42 . 1 1 7 7 LEU HB3 H 1 1.141 0.005 . 1 . . . . . . . . 5747 1 43 . 1 1 7 7 LEU HG H 1 0.609 0.003 . 1 . . . . . . . . 5747 1 44 . 1 1 7 7 LEU HD11 H 1 -0.037 0.006 . 1 . . . . . . . . 5747 1 45 . 1 1 7 7 LEU HD12 H 1 -0.037 0.006 . 1 . . . . . . . . 5747 1 46 . 1 1 7 7 LEU HD13 H 1 -0.037 0.006 . 1 . . . . . . . . 5747 1 47 . 1 1 7 7 LEU HD21 H 1 -0.037 0.006 . 1 . . . . . . . . 5747 1 48 . 1 1 7 7 LEU HD22 H 1 -0.037 0.006 . 1 . . . . . . . . 5747 1 49 . 1 1 7 7 LEU HD23 H 1 -0.037 0.006 . 1 . . . . . . . . 5747 1 50 . 1 1 8 8 LEU H H 1 7.957 0.005 . 1 . . . . . . . . 5747 1 51 . 1 1 8 8 LEU HA H 1 3.875 0.005 . 1 . . . . . . . . 5747 1 52 . 1 1 9 9 LYS H H 1 7.704 0.007 . 1 . . . . . . . . 5747 1 53 . 1 1 9 9 LYS HA H 1 3.909 0.002 . 1 . . . . . . . . 5747 1 54 . 1 1 9 9 LYS HB2 H 1 1.908 0.005 . 1 . . . . . . . . 5747 1 55 . 1 1 9 9 LYS HB3 H 1 1.908 0.005 . 1 . . . . . . . . 5747 1 56 . 1 1 9 9 LYS HG2 H 1 1.323 0.008 . 1 . . . . . . . . 5747 1 57 . 1 1 9 9 LYS HG3 H 1 1.323 0.008 . 1 . . . . . . . . 5747 1 58 . 1 1 9 9 LYS HD2 H 1 1.643 0.004 . 1 . . . . . . . . 5747 1 59 . 1 1 9 9 LYS HD3 H 1 1.643 0.004 . 1 . . . . . . . . 5747 1 60 . 1 1 9 9 LYS HE2 H 1 2.920 0.006 . 1 . . . . . . . . 5747 1 61 . 1 1 9 9 LYS HE3 H 1 2.920 0.006 . 1 . . . . . . . . 5747 1 62 . 1 1 9 9 LYS HZ1 H 1 7.449 0.001 . 3 . . . . . . . . 5747 1 63 . 1 1 9 9 LYS HZ2 H 1 7.449 0.001 . 3 . . . . . . . . 5747 1 64 . 1 1 9 9 LYS HZ3 H 1 7.449 0.001 . 3 . . . . . . . . 5747 1 65 . 1 1 10 10 LEU H H 1 8.132 0.004 . 1 . . . . . . . . 5747 1 66 . 1 1 10 10 LEU HA H 1 4.163 0.005 . 1 . . . . . . . . 5747 1 67 . 1 1 10 10 LEU HB2 H 1 1.873 0.004 . 1 . . . . . . . . 5747 1 68 . 1 1 10 10 LEU HB3 H 1 1.873 0.004 . 1 . . . . . . . . 5747 1 69 . 1 1 10 10 LEU HG H 1 1.873 0.007 . 1 . . . . . . . . 5747 1 70 . 1 1 10 10 LEU HD11 H 1 0.861 0.005 . 1 . . . . . . . . 5747 1 71 . 1 1 10 10 LEU HD12 H 1 0.861 0.005 . 1 . . . . . . . . 5747 1 72 . 1 1 10 10 LEU HD13 H 1 0.861 0.005 . 1 . . . . . . . . 5747 1 73 . 1 1 10 10 LEU HD21 H 1 0.861 0.005 . 1 . . . . . . . . 5747 1 74 . 1 1 10 10 LEU HD22 H 1 0.861 0.005 . 1 . . . . . . . . 5747 1 75 . 1 1 10 10 LEU HD23 H 1 0.861 0.005 . 1 . . . . . . . . 5747 1 76 . 1 1 11 11 GLU H H 1 8.766 0.006 . 1 . . . . . . . . 5747 1 77 . 1 1 11 11 GLU HA H 1 4.315 0.005 . 1 . . . . . . . . 5747 1 78 . 1 1 11 11 GLU HB2 H 1 2.199 0.007 . 2 . . . . . . . . 5747 1 79 . 1 1 11 11 GLU HB3 H 1 1.876 0.003 . 2 . . . . . . . . 5747 1 80 . 1 1 11 11 GLU HG2 H 1 2.734 0.007 . 2 . . . . . . . . 5747 1 81 . 1 1 11 11 GLU HG3 H 1 2.360 0.002 . 2 . . . . . . . . 5747 1 82 . 1 1 12 12 LEU H H 1 8.494 0.003 . 1 . . . . . . . . 5747 1 83 . 1 1 12 12 LEU HA H 1 4.094 0.005 . 1 . . . . . . . . 5747 1 84 . 1 1 13 13 GLN H H 1 7.695 0.005 . 1 . . . . . . . . 5747 1 85 . 1 1 13 13 GLN HA H 1 4.098 0.002 . 1 . . . . . . . . 5747 1 86 . 1 1 13 13 GLN HB2 H 1 1.721 0.003 . 1 . . . . . . . . 5747 1 87 . 1 1 13 13 GLN HB3 H 1 1.721 0.003 . 1 . . . . . . . . 5747 1 88 . 1 1 13 13 GLN HG2 H 1 2.534 0.003 . 2 . . . . . . . . 5747 1 89 . 1 1 13 13 GLN HG3 H 1 2.363 0.003 . 2 . . . . . . . . 5747 1 90 . 1 1 13 13 GLN HE21 H 1 7.619 0.002 . 2 . . . . . . . . 5747 1 91 . 1 1 13 13 GLN HE22 H 1 6.846 0.006 . 2 . . . . . . . . 5747 1 92 . 1 1 14 14 LEU H H 1 8.431 0.007 . 1 . . . . . . . . 5747 1 93 . 1 1 14 14 LEU HA H 1 4.049 0.008 . 1 . . . . . . . . 5747 1 94 . 1 1 14 14 LEU HB2 H 1 2.270 0.006 . 2 . . . . . . . . 5747 1 95 . 1 1 14 14 LEU HB3 H 1 2.220 0.006 . 2 . . . . . . . . 5747 1 96 . 1 1 14 14 LEU HG H 1 1.764 0.007 . 1 . . . . . . . . 5747 1 97 . 1 1 14 14 LEU HD11 H 1 0.840 0.006 . 1 . . . . . . . . 5747 1 98 . 1 1 14 14 LEU HD12 H 1 0.840 0.006 . 1 . . . . . . . . 5747 1 99 . 1 1 14 14 LEU HD13 H 1 0.840 0.006 . 1 . . . . . . . . 5747 1 100 . 1 1 14 14 LEU HD21 H 1 0.840 0.006 . 1 . . . . . . . . 5747 1 101 . 1 1 14 14 LEU HD22 H 1 0.840 0.006 . 1 . . . . . . . . 5747 1 102 . 1 1 14 14 LEU HD23 H 1 0.840 0.006 . 1 . . . . . . . . 5747 1 103 . 1 1 15 15 ILE H H 1 8.835 0.005 . 1 . . . . . . . . 5747 1 104 . 1 1 15 15 ILE HA H 1 3.866 0.007 . 1 . . . . . . . . 5747 1 105 . 1 1 15 15 ILE HB H 1 1.968 0.006 . 1 . . . . . . . . 5747 1 106 . 1 1 15 15 ILE HG21 H 1 0.987 0.005 . 1 . . . . . . . . 5747 1 107 . 1 1 15 15 ILE HG22 H 1 0.987 0.005 . 1 . . . . . . . . 5747 1 108 . 1 1 15 15 ILE HG23 H 1 0.987 0.005 . 1 . . . . . . . . 5747 1 109 . 1 1 15 15 ILE HG12 H 1 1.263 0.008 . 1 . . . . . . . . 5747 1 110 . 1 1 15 15 ILE HG13 H 1 1.263 0.008 . 1 . . . . . . . . 5747 1 111 . 1 1 15 15 ILE HD11 H 1 0.841 0.005 . 1 . . . . . . . . 5747 1 112 . 1 1 15 15 ILE HD12 H 1 0.841 0.005 . 1 . . . . . . . . 5747 1 113 . 1 1 15 15 ILE HD13 H 1 0.841 0.005 . 1 . . . . . . . . 5747 1 114 . 1 1 16 16 LYS H H 1 7.428 0.004 . 1 . . . . . . . . 5747 1 115 . 1 1 16 16 LYS HA H 1 4.002 0.003 . 1 . . . . . . . . 5747 1 116 . 1 1 16 16 LYS HB2 H 1 1.999 0.005 . 2 . . . . . . . . 5747 1 117 . 1 1 16 16 LYS HB3 H 1 1.923 0.008 . 2 . . . . . . . . 5747 1 118 . 1 1 16 16 LYS HG2 H 1 1.390 0.004 . 1 . . . . . . . . 5747 1 119 . 1 1 16 16 LYS HG3 H 1 1.390 0.004 . 1 . . . . . . . . 5747 1 120 . 1 1 16 16 LYS HD2 H 1 1.714 0.007 . 1 . . . . . . . . 5747 1 121 . 1 1 16 16 LYS HD3 H 1 1.714 0.007 . 1 . . . . . . . . 5747 1 122 . 1 1 16 16 LYS HE2 H 1 2.912 0.001 . 1 . . . . . . . . 5747 1 123 . 1 1 16 16 LYS HE3 H 1 2.912 0.001 . 1 . . . . . . . . 5747 1 124 . 1 1 16 16 LYS HZ1 H 1 7.514 0.002 . 3 . . . . . . . . 5747 1 125 . 1 1 16 16 LYS HZ2 H 1 7.514 0.002 . 3 . . . . . . . . 5747 1 126 . 1 1 16 16 LYS HZ3 H 1 7.514 0.002 . 3 . . . . . . . . 5747 1 127 . 1 1 17 17 GLN H H 1 7.759 0.003 . 1 . . . . . . . . 5747 1 128 . 1 1 17 17 GLN HA H 1 4.155 0.007 . 1 . . . . . . . . 5747 1 129 . 1 1 17 17 GLN HB2 H 1 2.048 0.006 . 1 . . . . . . . . 5747 1 130 . 1 1 17 17 GLN HB3 H 1 2.048 0.006 . 1 . . . . . . . . 5747 1 131 . 1 1 17 17 GLN HG2 H 1 2.618 0.004 . 2 . . . . . . . . 5747 1 132 . 1 1 17 17 GLN HG3 H 1 2.510 0.004 . 2 . . . . . . . . 5747 1 133 . 1 1 17 17 GLN HE21 H 1 7.152 0.003 . 2 . . . . . . . . 5747 1 134 . 1 1 17 17 GLN HE22 H 1 7.071 0.002 . 2 . . . . . . . . 5747 1 135 . 1 1 18 18 TYR H H 1 8.928 0.006 . 1 . . . . . . . . 5747 1 136 . 1 1 18 18 TYR HA H 1 4.141 0.006 . 1 . . . . . . . . 5747 1 137 . 1 1 18 18 TYR HB2 H 1 3.044 0.008 . 2 . . . . . . . . 5747 1 138 . 1 1 18 18 TYR HB3 H 1 2.875 0.006 . 2 . . . . . . . . 5747 1 139 . 1 1 18 18 TYR HD1 H 1 6.995 0.006 . 1 . . . . . . . . 5747 1 140 . 1 1 18 18 TYR HD2 H 1 6.995 0.006 . 1 . . . . . . . . 5747 1 141 . 1 1 18 18 TYR HE1 H 1 6.536 0.004 . 1 . . . . . . . . 5747 1 142 . 1 1 18 18 TYR HE2 H 1 6.536 0.004 . 1 . . . . . . . . 5747 1 143 . 1 1 19 19 ARG H H 1 8.513 0.005 . 1 . . . . . . . . 5747 1 144 . 1 1 19 19 ARG HA H 1 3.877 0.004 . 1 . . . . . . . . 5747 1 145 . 1 1 19 19 ARG HB2 H 1 1.985 0.006 . 1 . . . . . . . . 5747 1 146 . 1 1 19 19 ARG HB3 H 1 1.985 0.006 . 1 . . . . . . . . 5747 1 147 . 1 1 19 19 ARG HG2 H 1 1.864 0.006 . 2 . . . . . . . . 5747 1 148 . 1 1 19 19 ARG HG3 H 1 1.607 0.006 . 2 . . . . . . . . 5747 1 149 . 1 1 19 19 ARG HD2 H 1 3.147 0.001 . 1 . . . . . . . . 5747 1 150 . 1 1 19 19 ARG HD3 H 1 3.147 0.001 . 1 . . . . . . . . 5747 1 151 . 1 1 19 19 ARG HE H 1 7.206 0.006 . 1 . . . . . . . . 5747 1 152 . 1 1 20 20 GLU H H 1 7.913 0.004 . 1 . . . . . . . . 5747 1 153 . 1 1 20 20 GLU HA H 1 4.033 0.005 . 1 . . . . . . . . 5747 1 154 . 1 1 20 20 GLU HB2 H 1 2.174 0.002 . 2 . . . . . . . . 5747 1 155 . 1 1 20 20 GLU HB3 H 1 2.121 0.008 . 2 . . . . . . . . 5747 1 156 . 1 1 20 20 GLU HG2 H 1 2.611 0.003 . 2 . . . . . . . . 5747 1 157 . 1 1 20 20 GLU HG3 H 1 2.457 0.006 . 2 . . . . . . . . 5747 1 158 . 1 1 21 21 ALA H H 1 8.211 0.003 . 1 . . . . . . . . 5747 1 159 . 1 1 21 21 ALA HA H 1 3.690 0.004 . 1 . . . . . . . . 5747 1 160 . 1 1 21 21 ALA HB1 H 1 1.486 0.002 . 1 . . . . . . . . 5747 1 161 . 1 1 21 21 ALA HB2 H 1 1.486 0.002 . 1 . . . . . . . . 5747 1 162 . 1 1 21 21 ALA HB3 H 1 1.486 0.002 . 1 . . . . . . . . 5747 1 163 . 1 1 22 22 LEU H H 1 8.203 0.007 . 1 . . . . . . . . 5747 1 164 . 1 1 22 22 LEU HA H 1 4.187 0.006 . 1 . . . . . . . . 5747 1 165 . 1 1 22 22 LEU HB2 H 1 1.653 0.002 . 1 . . . . . . . . 5747 1 166 . 1 1 22 22 LEU HB3 H 1 1.653 0.002 . 1 . . . . . . . . 5747 1 167 . 1 1 22 22 LEU HG H 1 1.732 0.003 . 1 . . . . . . . . 5747 1 168 . 1 1 22 22 LEU HD11 H 1 0.903 0.002 . 2 . . . . . . . . 5747 1 169 . 1 1 22 22 LEU HD12 H 1 0.903 0.002 . 2 . . . . . . . . 5747 1 170 . 1 1 22 22 LEU HD13 H 1 0.903 0.002 . 2 . . . . . . . . 5747 1 171 . 1 1 22 22 LEU HD21 H 1 0.834 0.001 . 2 . . . . . . . . 5747 1 172 . 1 1 22 22 LEU HD22 H 1 0.834 0.001 . 2 . . . . . . . . 5747 1 173 . 1 1 22 22 LEU HD23 H 1 0.834 0.001 . 2 . . . . . . . . 5747 1 174 . 1 1 23 23 GLU H H 1 7.428 0.003 . 1 . . . . . . . . 5747 1 175 . 1 1 23 23 GLU HA H 1 3.865 0.005 . 1 . . . . . . . . 5747 1 176 . 1 1 23 23 GLU HB2 H 1 1.722 0.002 . 2 . . . . . . . . 5747 1 177 . 1 1 23 23 GLU HB3 H 1 1.482 0.001 . 2 . . . . . . . . 5747 1 178 . 1 1 23 23 GLU HG2 H 1 2.309 0.006 . 2 . . . . . . . . 5747 1 179 . 1 1 23 23 GLU HG3 H 1 2.004 0.003 . 2 . . . . . . . . 5747 1 180 . 1 1 24 24 TYR H H 1 7.368 0.002 . 1 . . . . . . . . 5747 1 181 . 1 1 24 24 TYR HA H 1 4.502 0.003 . 1 . . . . . . . . 5747 1 182 . 1 1 24 24 TYR HB2 H 1 3.076 0.006 . 2 . . . . . . . . 5747 1 183 . 1 1 24 24 TYR HB3 H 1 2.419 0.007 . 2 . . . . . . . . 5747 1 184 . 1 1 24 24 TYR HD1 H 1 7.009 0.006 . 1 . . . . . . . . 5747 1 185 . 1 1 24 24 TYR HD2 H 1 7.009 0.006 . 1 . . . . . . . . 5747 1 186 . 1 1 24 24 TYR HE1 H 1 6.742 0.007 . 1 . . . . . . . . 5747 1 187 . 1 1 24 24 TYR HE2 H 1 6.742 0.007 . 1 . . . . . . . . 5747 1 188 . 1 1 25 25 VAL H H 1 8.682 0.003 . 1 . . . . . . . . 5747 1 189 . 1 1 25 25 VAL HA H 1 4.214 0.004 . 1 . . . . . . . . 5747 1 190 . 1 1 25 25 VAL HB H 1 2.100 0.006 . 1 . . . . . . . . 5747 1 191 . 1 1 25 25 VAL HG11 H 1 1.012 0.006 . 1 . . . . . . . . 5747 1 192 . 1 1 25 25 VAL HG12 H 1 1.012 0.006 . 1 . . . . . . . . 5747 1 193 . 1 1 25 25 VAL HG13 H 1 1.012 0.006 . 1 . . . . . . . . 5747 1 194 . 1 1 25 25 VAL HG21 H 1 1.012 0.006 . 1 . . . . . . . . 5747 1 195 . 1 1 25 25 VAL HG22 H 1 1.012 0.006 . 1 . . . . . . . . 5747 1 196 . 1 1 25 25 VAL HG23 H 1 1.012 0.006 . 1 . . . . . . . . 5747 1 197 . 1 1 26 26 LYS H H 1 8.083 0.006 . 1 . . . . . . . . 5747 1 198 . 1 1 26 26 LYS HA H 1 4.287 0.001 . 1 . . . . . . . . 5747 1 199 . 1 1 26 26 LYS HB2 H 1 1.842 0.006 . 1 . . . . . . . . 5747 1 200 . 1 1 26 26 LYS HB3 H 1 1.842 0.006 . 1 . . . . . . . . 5747 1 201 . 1 1 26 26 LYS HG2 H 1 1.298 0.005 . 2 . . . . . . . . 5747 1 202 . 1 1 26 26 LYS HG3 H 1 1.192 0.005 . 2 . . . . . . . . 5747 1 203 . 1 1 26 26 LYS HD2 H 1 1.670 0.005 . 1 . . . . . . . . 5747 1 204 . 1 1 26 26 LYS HD3 H 1 1.670 0.005 . 1 . . . . . . . . 5747 1 205 . 1 1 26 26 LYS HE2 H 1 2.921 0.006 . 1 . . . . . . . . 5747 1 206 . 1 1 26 26 LYS HE3 H 1 2.921 0.006 . 1 . . . . . . . . 5747 1 207 . 1 1 26 26 LYS HZ1 H 1 7.449 0.001 . 3 . . . . . . . . 5747 1 208 . 1 1 26 26 LYS HZ2 H 1 7.449 0.001 . 3 . . . . . . . . 5747 1 209 . 1 1 26 26 LYS HZ3 H 1 7.449 0.001 . 3 . . . . . . . . 5747 1 210 . 1 1 27 27 LEU H H 1 6.802 0.003 . 1 . . . . . . . . 5747 1 211 . 1 1 27 27 LEU HA H 1 4.860 0.002 . 1 . . . . . . . . 5747 1 212 . 1 1 27 27 LEU HB2 H 1 1.603 0.003 . 1 . . . . . . . . 5747 1 213 . 1 1 27 27 LEU HB3 H 1 1.603 0.003 . 1 . . . . . . . . 5747 1 214 . 1 1 27 27 LEU HG H 1 1.602 0.005 . 1 . . . . . . . . 5747 1 215 . 1 1 27 27 LEU HD11 H 1 1.002 0.003 . 1 . . . . . . . . 5747 1 216 . 1 1 27 27 LEU HD12 H 1 1.002 0.003 . 1 . . . . . . . . 5747 1 217 . 1 1 27 27 LEU HD13 H 1 1.002 0.003 . 1 . . . . . . . . 5747 1 218 . 1 1 27 27 LEU HD21 H 1 1.002 0.003 . 1 . . . . . . . . 5747 1 219 . 1 1 27 27 LEU HD22 H 1 1.002 0.003 . 1 . . . . . . . . 5747 1 220 . 1 1 27 27 LEU HD23 H 1 1.002 0.003 . 1 . . . . . . . . 5747 1 221 . 1 1 28 28 PRO HA H 1 4.213 0.005 . 1 . . . . . . . . 5747 1 222 . 1 1 28 28 PRO HB2 H 1 2.364 0.004 . 1 . . . . . . . . 5747 1 223 . 1 1 28 28 PRO HB3 H 1 2.364 0.004 . 1 . . . . . . . . 5747 1 224 . 1 1 28 28 PRO HG2 H 1 1.921 0.005 . 1 . . . . . . . . 5747 1 225 . 1 1 28 28 PRO HG3 H 1 1.921 0.005 . 1 . . . . . . . . 5747 1 226 . 1 1 28 28 PRO HD2 H 1 3.912 0.001 . 1 . . . . . . . . 5747 1 227 . 1 1 28 28 PRO HD3 H 1 3.912 0.001 . 1 . . . . . . . . 5747 1 228 . 1 1 29 29 VAL H H 1 8.210 0.003 . 1 . . . . . . . . 5747 1 229 . 1 1 29 29 VAL HA H 1 3.577 0.006 . 1 . . . . . . . . 5747 1 230 . 1 1 29 29 VAL HB H 1 1.732 0.006 . 1 . . . . . . . . 5747 1 231 . 1 1 29 29 VAL HG11 H 1 0.744 0.008 . 2 . . . . . . . . 5747 1 232 . 1 1 29 29 VAL HG12 H 1 0.744 0.008 . 2 . . . . . . . . 5747 1 233 . 1 1 29 29 VAL HG13 H 1 0.744 0.008 . 2 . . . . . . . . 5747 1 234 . 1 1 29 29 VAL HG21 H 1 0.249 0.004 . 2 . . . . . . . . 5747 1 235 . 1 1 29 29 VAL HG22 H 1 0.249 0.004 . 2 . . . . . . . . 5747 1 236 . 1 1 29 29 VAL HG23 H 1 0.249 0.004 . 2 . . . . . . . . 5747 1 237 . 1 1 30 30 LEU H H 1 7.587 0.004 . 1 . . . . . . . . 5747 1 238 . 1 1 30 30 LEU HA H 1 3.847 0.008 . 1 . . . . . . . . 5747 1 239 . 1 1 30 30 LEU HB2 H 1 2.159 0.002 . 2 . . . . . . . . 5747 1 240 . 1 1 30 30 LEU HB3 H 1 1.888 0.006 . 2 . . . . . . . . 5747 1 241 . 1 1 30 30 LEU HG H 1 1.462 0.006 . 1 . . . . . . . . 5747 1 242 . 1 1 30 30 LEU HD11 H 1 0.921 0.007 . 1 . . . . . . . . 5747 1 243 . 1 1 30 30 LEU HD12 H 1 0.921 0.007 . 1 . . . . . . . . 5747 1 244 . 1 1 30 30 LEU HD13 H 1 0.921 0.007 . 1 . . . . . . . . 5747 1 245 . 1 1 30 30 LEU HD21 H 1 0.921 0.007 . 1 . . . . . . . . 5747 1 246 . 1 1 30 30 LEU HD22 H 1 0.921 0.007 . 1 . . . . . . . . 5747 1 247 . 1 1 30 30 LEU HD23 H 1 0.921 0.007 . 1 . . . . . . . . 5747 1 248 . 1 1 31 31 ALA H H 1 7.179 0.004 . 1 . . . . . . . . 5747 1 249 . 1 1 31 31 ALA HA H 1 3.958 0.006 . 1 . . . . . . . . 5747 1 250 . 1 1 31 31 ALA HB1 H 1 1.448 0.008 . 1 . . . . . . . . 5747 1 251 . 1 1 31 31 ALA HB2 H 1 1.448 0.008 . 1 . . . . . . . . 5747 1 252 . 1 1 31 31 ALA HB3 H 1 1.448 0.008 . 1 . . . . . . . . 5747 1 253 . 1 1 32 32 LYS H H 1 7.304 0.004 . 1 . . . . . . . . 5747 1 254 . 1 1 32 32 LYS HA H 1 3.955 0.005 . 1 . . . . . . . . 5747 1 255 . 1 1 32 32 LYS HB2 H 1 1.813 0.004 . 1 . . . . . . . . 5747 1 256 . 1 1 32 32 LYS HB3 H 1 1.813 0.004 . 1 . . . . . . . . 5747 1 257 . 1 1 32 32 LYS HG2 H 1 1.329 0.004 . 1 . . . . . . . . 5747 1 258 . 1 1 32 32 LYS HG3 H 1 1.329 0.004 . 1 . . . . . . . . 5747 1 259 . 1 1 32 32 LYS HD2 H 1 1.492 0.005 . 1 . . . . . . . . 5747 1 260 . 1 1 32 32 LYS HD3 H 1 1.492 0.005 . 1 . . . . . . . . 5747 1 261 . 1 1 32 32 LYS HE2 H 1 2.791 0.003 . 1 . . . . . . . . 5747 1 262 . 1 1 32 32 LYS HE3 H 1 2.791 0.003 . 1 . . . . . . . . 5747 1 263 . 1 1 32 32 LYS HZ1 H 1 7.432 0.004 . 3 . . . . . . . . 5747 1 264 . 1 1 32 32 LYS HZ2 H 1 7.432 0.004 . 3 . . . . . . . . 5747 1 265 . 1 1 32 32 LYS HZ3 H 1 7.432 0.004 . 3 . . . . . . . . 5747 1 266 . 1 1 33 33 ILE H H 1 7.956 0.007 . 1 . . . . . . . . 5747 1 267 . 1 1 33 33 ILE HA H 1 3.030 0.005 . 1 . . . . . . . . 5747 1 268 . 1 1 33 33 ILE HB H 1 1.183 0.005 . 1 . . . . . . . . 5747 1 269 . 1 1 33 33 ILE HG21 H 1 -0.261 0.008 . 1 . . . . . . . . 5747 1 270 . 1 1 33 33 ILE HG22 H 1 -0.261 0.008 . 1 . . . . . . . . 5747 1 271 . 1 1 33 33 ILE HG23 H 1 -0.261 0.008 . 1 . . . . . . . . 5747 1 272 . 1 1 33 33 ILE HG12 H 1 1.186 0.004 . 1 . . . . . . . . 5747 1 273 . 1 1 33 33 ILE HG13 H 1 1.186 0.004 . 1 . . . . . . . . 5747 1 274 . 1 1 33 33 ILE HD11 H 1 0.058 0.005 . 1 . . . . . . . . 5747 1 275 . 1 1 33 33 ILE HD12 H 1 0.058 0.005 . 1 . . . . . . . . 5747 1 276 . 1 1 33 33 ILE HD13 H 1 0.058 0.005 . 1 . . . . . . . . 5747 1 277 . 1 1 34 34 LEU H H 1 7.836 0.005 . 1 . . . . . . . . 5747 1 278 . 1 1 34 34 LEU HA H 1 3.438 0.004 . 1 . . . . . . . . 5747 1 279 . 1 1 34 34 LEU HB2 H 1 1.813 0.004 . 1 . . . . . . . . 5747 1 280 . 1 1 34 34 LEU HB3 H 1 1.813 0.004 . 1 . . . . . . . . 5747 1 281 . 1 1 34 34 LEU HG H 1 1.451 0.005 . 1 . . . . . . . . 5747 1 282 . 1 1 34 34 LEU HD11 H 1 0.904 0.004 . 2 . . . . . . . . 5747 1 283 . 1 1 34 34 LEU HD12 H 1 0.904 0.004 . 2 . . . . . . . . 5747 1 284 . 1 1 34 34 LEU HD13 H 1 0.904 0.004 . 2 . . . . . . . . 5747 1 285 . 1 1 34 34 LEU HD21 H 1 0.842 0.005 . 2 . . . . . . . . 5747 1 286 . 1 1 34 34 LEU HD22 H 1 0.842 0.005 . 2 . . . . . . . . 5747 1 287 . 1 1 34 34 LEU HD23 H 1 0.842 0.005 . 2 . . . . . . . . 5747 1 288 . 1 1 35 35 GLU H H 1 7.506 0.005 . 1 . . . . . . . . 5747 1 289 . 1 1 35 35 GLU HA H 1 3.924 0.008 . 1 . . . . . . . . 5747 1 290 . 1 1 35 35 GLU HB2 H 1 2.125 0.007 . 2 . . . . . . . . 5747 1 291 . 1 1 35 35 GLU HB3 H 1 2.030 0.006 . 2 . . . . . . . . 5747 1 292 . 1 1 35 35 GLU HG2 H 1 2.502 0.002 . 2 . . . . . . . . 5747 1 293 . 1 1 35 35 GLU HG3 H 1 2.426 0.006 . 2 . . . . . . . . 5747 1 294 . 1 1 36 36 ASP H H 1 7.649 0.003 . 1 . . . . . . . . 5747 1 295 . 1 1 36 36 ASP HA H 1 4.112 0.005 . 1 . . . . . . . . 5747 1 296 . 1 1 36 36 ASP HB2 H 1 2.983 0.006 . 2 . . . . . . . . 5747 1 297 . 1 1 36 36 ASP HB3 H 1 2.704 0.006 . 2 . . . . . . . . 5747 1 298 . 1 1 37 37 GLU H H 1 8.335 0.005 . 1 . . . . . . . . 5747 1 299 . 1 1 37 37 GLU HA H 1 3.649 0.004 . 1 . . . . . . . . 5747 1 300 . 1 1 37 37 GLU HB2 H 1 2.069 0.004 . 2 . . . . . . . . 5747 1 301 . 1 1 37 37 GLU HB3 H 1 1.954 0.005 . 2 . . . . . . . . 5747 1 302 . 1 1 37 37 GLU HG2 H 1 2.658 0.005 . 2 . . . . . . . . 5747 1 303 . 1 1 37 37 GLU HG3 H 1 2.072 0.005 . 2 . . . . . . . . 5747 1 304 . 1 1 38 38 GLU H H 1 8.209 0.005 . 1 . . . . . . . . 5747 1 305 . 1 1 38 38 GLU HA H 1 3.968 0.004 . 1 . . . . . . . . 5747 1 306 . 1 1 38 38 GLU HB2 H 1 2.210 0.007 . 2 . . . . . . . . 5747 1 307 . 1 1 38 38 GLU HB3 H 1 2.032 0.007 . 2 . . . . . . . . 5747 1 308 . 1 1 38 38 GLU HG2 H 1 2.530 0.006 . 2 . . . . . . . . 5747 1 309 . 1 1 38 38 GLU HG3 H 1 2.363 0.006 . 2 . . . . . . . . 5747 1 310 . 1 1 39 39 LYS H H 1 7.470 0.007 . 1 . . . . . . . . 5747 1 311 . 1 1 39 39 LYS HA H 1 3.923 0.006 . 1 . . . . . . . . 5747 1 312 . 1 1 39 39 LYS HB2 H 1 1.818 0.007 . 1 . . . . . . . . 5747 1 313 . 1 1 39 39 LYS HB3 H 1 1.818 0.007 . 1 . . . . . . . . 5747 1 314 . 1 1 39 39 LYS HG2 H 1 1.454 0.005 . 1 . . . . . . . . 5747 1 315 . 1 1 39 39 LYS HG3 H 1 1.454 0.005 . 1 . . . . . . . . 5747 1 316 . 1 1 39 39 LYS HD2 H 1 1.576 0.006 . 1 . . . . . . . . 5747 1 317 . 1 1 39 39 LYS HD3 H 1 1.576 0.006 . 1 . . . . . . . . 5747 1 318 . 1 1 39 39 LYS HE2 H 1 2.934 0.006 . 1 . . . . . . . . 5747 1 319 . 1 1 39 39 LYS HE3 H 1 2.934 0.006 . 1 . . . . . . . . 5747 1 320 . 1 1 39 39 LYS HZ1 H 1 7.449 0.001 . 3 . . . . . . . . 5747 1 321 . 1 1 39 39 LYS HZ2 H 1 7.449 0.001 . 3 . . . . . . . . 5747 1 322 . 1 1 39 39 LYS HZ3 H 1 7.449 0.001 . 3 . . . . . . . . 5747 1 323 . 1 1 40 40 HIS H H 1 7.522 0.004 . 1 . . . . . . . . 5747 1 324 . 1 1 40 40 HIS HA H 1 4.302 0.003 . 1 . . . . . . . . 5747 1 325 . 1 1 40 40 HIS HB2 H 1 3.604 0.002 . 2 . . . . . . . . 5747 1 326 . 1 1 40 40 HIS HB3 H 1 2.981 0.003 . 2 . . . . . . . . 5747 1 327 . 1 1 40 40 HIS HD2 H 1 6.816 0.003 . 1 . . . . . . . . 5747 1 328 . 1 1 40 40 HIS HE1 H 1 8.636 0.002 . 1 . . . . . . . . 5747 1 329 . 1 1 41 41 ILE H H 1 8.071 0.004 . 1 . . . . . . . . 5747 1 330 . 1 1 41 41 ILE HA H 1 3.714 0.006 . 1 . . . . . . . . 5747 1 331 . 1 1 41 41 ILE HB H 1 2.031 0.007 . 1 . . . . . . . . 5747 1 332 . 1 1 41 41 ILE HG21 H 1 0.904 0.007 . 1 . . . . . . . . 5747 1 333 . 1 1 41 41 ILE HG22 H 1 0.904 0.007 . 1 . . . . . . . . 5747 1 334 . 1 1 41 41 ILE HG23 H 1 0.904 0.007 . 1 . . . . . . . . 5747 1 335 . 1 1 41 41 ILE HG12 H 1 1.163 0.007 . 1 . . . . . . . . 5747 1 336 . 1 1 41 41 ILE HG13 H 1 1.163 0.007 . 1 . . . . . . . . 5747 1 337 . 1 1 41 41 ILE HD11 H 1 0.857 0.006 . 1 . . . . . . . . 5747 1 338 . 1 1 41 41 ILE HD12 H 1 0.857 0.006 . 1 . . . . . . . . 5747 1 339 . 1 1 41 41 ILE HD13 H 1 0.857 0.006 . 1 . . . . . . . . 5747 1 340 . 1 1 42 42 GLU H H 1 7.758 0.004 . 1 . . . . . . . . 5747 1 341 . 1 1 42 42 GLU HA H 1 4.063 0.005 . 1 . . . . . . . . 5747 1 342 . 1 1 42 42 GLU HB2 H 1 2.235 0.006 . 2 . . . . . . . . 5747 1 343 . 1 1 42 42 GLU HB3 H 1 2.047 0.005 . 2 . . . . . . . . 5747 1 344 . 1 1 42 42 GLU HG2 H 1 2.624 0.008 . 2 . . . . . . . . 5747 1 345 . 1 1 42 42 GLU HG3 H 1 2.514 0.006 . 2 . . . . . . . . 5747 1 346 . 1 1 43 43 TRP H H 1 8.248 0.004 . 1 . . . . . . . . 5747 1 347 . 1 1 43 43 TRP HA H 1 4.470 0.004 . 1 . . . . . . . . 5747 1 348 . 1 1 43 43 TRP HB2 H 1 3.473 0.002 . 2 . . . . . . . . 5747 1 349 . 1 1 43 43 TRP HB3 H 1 3.389 0.008 . 2 . . . . . . . . 5747 1 350 . 1 1 43 43 TRP HD1 H 1 7.305 0.002 . 1 . . . . . . . . 5747 1 351 . 1 1 43 43 TRP HE3 H 1 7.397 0.004 . 1 . . . . . . . . 5747 1 352 . 1 1 43 43 TRP HE1 H 1 10.327 0.002 . 1 . . . . . . . . 5747 1 353 . 1 1 43 43 TRP HZ3 H 1 6.713 0.005 . 1 . . . . . . . . 5747 1 354 . 1 1 43 43 TRP HZ2 H 1 7.426 0.006 . 1 . . . . . . . . 5747 1 355 . 1 1 43 43 TRP HH2 H 1 7.021 0.003 . 1 . . . . . . . . 5747 1 356 . 1 1 44 44 LEU H H 1 8.572 0.003 . 1 . . . . . . . . 5747 1 357 . 1 1 44 44 LEU HA H 1 3.719 0.006 . 1 . . . . . . . . 5747 1 358 . 1 1 44 44 LEU HB2 H 1 2.157 0.007 . 1 . . . . . . . . 5747 1 359 . 1 1 44 44 LEU HB3 H 1 2.157 0.007 . 1 . . . . . . . . 5747 1 360 . 1 1 44 44 LEU HG H 1 2.158 0.006 . 1 . . . . . . . . 5747 1 361 . 1 1 44 44 LEU HD11 H 1 0.968 0.008 . 1 . . . . . . . . 5747 1 362 . 1 1 44 44 LEU HD12 H 1 0.968 0.008 . 1 . . . . . . . . 5747 1 363 . 1 1 44 44 LEU HD13 H 1 0.968 0.008 . 1 . . . . . . . . 5747 1 364 . 1 1 44 44 LEU HD21 H 1 0.968 0.008 . 1 . . . . . . . . 5747 1 365 . 1 1 44 44 LEU HD22 H 1 0.968 0.008 . 1 . . . . . . . . 5747 1 366 . 1 1 44 44 LEU HD23 H 1 0.968 0.008 . 1 . . . . . . . . 5747 1 367 . 1 1 45 45 GLU H H 1 8.708 0.006 . 1 . . . . . . . . 5747 1 368 . 1 1 45 45 GLU HA H 1 3.929 0.004 . 1 . . . . . . . . 5747 1 369 . 1 1 45 45 GLU HB2 H 1 2.218 0.006 . 1 . . . . . . . . 5747 1 370 . 1 1 45 45 GLU HB3 H 1 2.218 0.006 . 1 . . . . . . . . 5747 1 371 . 1 1 45 45 GLU HG2 H 1 2.702 0.005 . 2 . . . . . . . . 5747 1 372 . 1 1 45 45 GLU HG3 H 1 2.425 0.003 . 2 . . . . . . . . 5747 1 373 . 1 1 46 46 THR H H 1 7.970 0.008 . 1 . . . . . . . . 5747 1 374 . 1 1 46 46 THR HA H 1 3.987 0.005 . 1 . . . . . . . . 5747 1 375 . 1 1 46 46 THR HB H 1 4.375 0.006 . 1 . . . . . . . . 5747 1 376 . 1 1 46 46 THR HG21 H 1 1.250 0.003 . 1 . . . . . . . . 5747 1 377 . 1 1 46 46 THR HG22 H 1 1.250 0.003 . 1 . . . . . . . . 5747 1 378 . 1 1 46 46 THR HG23 H 1 1.250 0.003 . 1 . . . . . . . . 5747 1 379 . 1 1 47 47 ILE H H 1 7.600 0.006 . 1 . . . . . . . . 5747 1 380 . 1 1 47 47 ILE HA H 1 3.828 0.005 . 1 . . . . . . . . 5747 1 381 . 1 1 47 47 ILE HB H 1 1.674 0.007 . 1 . . . . . . . . 5747 1 382 . 1 1 47 47 ILE HG21 H 1 0.716 0.006 . 1 . . . . . . . . 5747 1 383 . 1 1 47 47 ILE HG22 H 1 0.716 0.006 . 1 . . . . . . . . 5747 1 384 . 1 1 47 47 ILE HG23 H 1 0.716 0.006 . 1 . . . . . . . . 5747 1 385 . 1 1 47 47 ILE HG12 H 1 1.061 0.005 . 1 . . . . . . . . 5747 1 386 . 1 1 47 47 ILE HG13 H 1 1.061 0.005 . 1 . . . . . . . . 5747 1 387 . 1 1 47 47 ILE HD11 H 1 0.705 0.001 . 1 . . . . . . . . 5747 1 388 . 1 1 47 47 ILE HD12 H 1 0.705 0.001 . 1 . . . . . . . . 5747 1 389 . 1 1 47 47 ILE HD13 H 1 0.705 0.001 . 1 . . . . . . . . 5747 1 stop_ save_