data_7296 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7296 _Entry.Title ; Solution Conformation of the His 47 to Ala 47 Mutant of Pseudomonas stutzeri ZoBell Ferrocytochrome c-551 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-09-14 _Entry.Accession_date 2006-09-14 _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 Qiaoli Liang . . . 7296 2 Gregory Miller . T. . 7296 3 Chanda Beeghley . A. . 7296 4 Coyner Graf . B. . 7296 5 Russell Timkovich . . . 7296 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7296 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 596 7296 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 . . 2008-12-30 2006-09-14 update BMRB 'correction of cs table' 7296 1 . . 2007-10-09 2006-09-14 original author 'original release' 7296 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2I8F 'BMRB Entry Tracking System' 7296 . 4960 'M61H mutant of PZ cyt c-551' 7296 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7296 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17496029 _Citation.Full_citation . _Citation.Title ; Solution conformation of the His-47 to Ala-47 mutant of Pseudomonas stutzeri ZoBell ferrocytochrome c-551. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 93 _Citation.Journal_issue 5 _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 1700 _Citation.Page_last 1706 _Citation.Year 2007 _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 Qiaoli Liang . . . 7296 1 2 Gregory Miller . T. . 7296 1 3 Chanda Beeghley . A. . 7296 1 4 Coyner Graf . B. . 7296 1 5 Russell Timkovich . . . 7296 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID c-551 7296 1 cytochrome 7296 1 H47A 7296 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7296 _Assembly.ID 1 _Assembly.Name 'H47A cyt c-551' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 9500 _Assembly.Enzyme_commission_number . _Assembly.Details 'Histidine 47 to alanine 47 mutant of cyt c-551' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-ligand system' 7296 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 'H47A cyt c-551' 1 $H47A_c-551 . . yes native no no . . . 7296 1 2 PROTOPORPHYRIN_IX_CONTAINING_FE 2 $HEM . . . native . . . . . 7296 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 thioether SING . 1 . 1 CYS 12 12 SG . 2 . 2 HEM 1 1 CAB . . . . . . . . . . 7296 1 2 thioether SING . 1 . 1 CYS 15 15 SG . 2 . 2 HEM 1 1 CAC . . . . . . . . . . 7296 1 3 coordination SING . 1 . 1 HIS 16 16 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 7296 1 4 coordination SING . 1 . 1 MET 61 61 SD . 2 . 2 HEM 1 1 FE . . . . . . . . . . 7296 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'bacterial respiration' 7296 1 'electron transport chain' 7296 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_H47A_c-551 _Entity.Sf_category entity _Entity.Sf_framecode H47A_c-551 _Entity.Entry_ID 7296 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'H47A peptide chain' _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 ; QDGEALFKSKPCAACHSVDT KMVGPALKEVAAKNAGVEGA ADTLALAIKNGSQGVWGPIP MPPNPVTEEEAKILAEWVLS LK ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 9500 _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 . GLN . 7296 1 2 . ASP . 7296 1 3 . GLY . 7296 1 4 . GLU . 7296 1 5 . ALA . 7296 1 6 . LEU . 7296 1 7 . PHE . 7296 1 8 . LYS . 7296 1 9 . SER . 7296 1 10 . LYS . 7296 1 11 . PRO . 7296 1 12 . CYS . 7296 1 13 . ALA . 7296 1 14 . ALA . 7296 1 15 . CYS . 7296 1 16 . HIS . 7296 1 17 . SER . 7296 1 18 . VAL . 7296 1 19 . ASP . 7296 1 20 . THR . 7296 1 21 . LYS . 7296 1 22 . MET . 7296 1 23 . VAL . 7296 1 24 . GLY . 7296 1 25 . PRO . 7296 1 26 . ALA . 7296 1 27 . LEU . 7296 1 28 . LYS . 7296 1 29 . GLU . 7296 1 30 . VAL . 7296 1 31 . ALA . 7296 1 32 . ALA . 7296 1 33 . LYS . 7296 1 34 . ASN . 7296 1 35 . ALA . 7296 1 36 . GLY . 7296 1 37 . VAL . 7296 1 38 . GLU . 7296 1 39 . GLY . 7296 1 40 . ALA . 7296 1 41 . ALA . 7296 1 42 . ASP . 7296 1 43 . THR . 7296 1 44 . LEU . 7296 1 45 . ALA . 7296 1 46 . LEU . 7296 1 47 . ALA . 7296 1 48 . ILE . 7296 1 49 . LYS . 7296 1 50 . ASN . 7296 1 51 . GLY . 7296 1 52 . SER . 7296 1 53 . GLN . 7296 1 54 . GLY . 7296 1 55 . VAL . 7296 1 56 . TRP . 7296 1 57 . GLY . 7296 1 58 . PRO . 7296 1 59 . ILE . 7296 1 60 . PRO . 7296 1 61 . MET . 7296 1 62 . PRO . 7296 1 63 . PRO . 7296 1 64 . ASN . 7296 1 65 . PRO . 7296 1 66 . VAL . 7296 1 67 . THR . 7296 1 68 . GLU . 7296 1 69 . GLU . 7296 1 70 . GLU . 7296 1 71 . ALA . 7296 1 72 . LYS . 7296 1 73 . ILE . 7296 1 74 . LEU . 7296 1 75 . ALA . 7296 1 76 . GLU . 7296 1 77 . TRP . 7296 1 78 . VAL . 7296 1 79 . LEU . 7296 1 80 . SER . 7296 1 81 . LEU . 7296 1 82 . LYS . 7296 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 . GLN 1 1 7296 1 . ASP 2 2 7296 1 . GLY 3 3 7296 1 . GLU 4 4 7296 1 . ALA 5 5 7296 1 . LEU 6 6 7296 1 . PHE 7 7 7296 1 . LYS 8 8 7296 1 . SER 9 9 7296 1 . LYS 10 10 7296 1 . PRO 11 11 7296 1 . CYS 12 12 7296 1 . ALA 13 13 7296 1 . ALA 14 14 7296 1 . CYS 15 15 7296 1 . HIS 16 16 7296 1 . SER 17 17 7296 1 . VAL 18 18 7296 1 . ASP 19 19 7296 1 . THR 20 20 7296 1 . LYS 21 21 7296 1 . MET 22 22 7296 1 . VAL 23 23 7296 1 . GLY 24 24 7296 1 . PRO 25 25 7296 1 . ALA 26 26 7296 1 . LEU 27 27 7296 1 . LYS 28 28 7296 1 . GLU 29 29 7296 1 . VAL 30 30 7296 1 . ALA 31 31 7296 1 . ALA 32 32 7296 1 . LYS 33 33 7296 1 . ASN 34 34 7296 1 . ALA 35 35 7296 1 . GLY 36 36 7296 1 . VAL 37 37 7296 1 . GLU 38 38 7296 1 . GLY 39 39 7296 1 . ALA 40 40 7296 1 . ALA 41 41 7296 1 . ASP 42 42 7296 1 . THR 43 43 7296 1 . LEU 44 44 7296 1 . ALA 45 45 7296 1 . LEU 46 46 7296 1 . ALA 47 47 7296 1 . ILE 48 48 7296 1 . LYS 49 49 7296 1 . ASN 50 50 7296 1 . GLY 51 51 7296 1 . SER 52 52 7296 1 . GLN 53 53 7296 1 . GLY 54 54 7296 1 . VAL 55 55 7296 1 . TRP 56 56 7296 1 . GLY 57 57 7296 1 . PRO 58 58 7296 1 . ILE 59 59 7296 1 . PRO 60 60 7296 1 . MET 61 61 7296 1 . PRO 62 62 7296 1 . PRO 63 63 7296 1 . ASN 64 64 7296 1 . PRO 65 65 7296 1 . VAL 66 66 7296 1 . THR 67 67 7296 1 . GLU 68 68 7296 1 . GLU 69 69 7296 1 . GLU 70 70 7296 1 . ALA 71 71 7296 1 . LYS 72 72 7296 1 . ILE 73 73 7296 1 . LEU 74 74 7296 1 . ALA 75 75 7296 1 . GLU 76 76 7296 1 . TRP 77 77 7296 1 . VAL 78 78 7296 1 . LEU 79 79 7296 1 . SER 80 80 7296 1 . LEU 81 81 7296 1 . LYS 82 82 7296 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 7296 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _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 HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _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 . HEM . 7296 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 7296 _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 $H47A_c-551 . 316 organism no 'Pseudomonas stutzeri' 'Pseudomonas stutzeri Zobell' . . Eubacteria . Pseudomonas stutzeri ZoBell . . . . . . . . . . . . . . . . . . . . 7296 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 7296 _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 $H47A_c-551 . 'recombinant technology' . 'E. Coli' 'Escherichia coli' . . . . . . . . . . . . . . . . . . . . . . . . . . 7296 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 7296 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 12:05:59 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 Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 7296 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 7296 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 7296 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 7296 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 7296 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 7296 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 7296 HEM 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 '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 7296 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 7296 HEM 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 CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 7296 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 7296 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 7296 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 7296 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 7296 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 7296 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 7296 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 7296 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 7296 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 7296 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 7296 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 7296 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 7296 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 7296 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 7296 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 7296 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 7296 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 7296 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 7296 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 7296 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 7296 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 7296 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 7296 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 7296 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 7296 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 7296 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 7296 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 7296 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 7296 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 7296 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 7296 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 7296 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 7296 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 7296 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 7296 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 7296 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 7296 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 7296 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 7296 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 7296 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 7296 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 7296 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 7296 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 7296 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 7296 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 7296 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 7296 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 7296 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 7296 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 7296 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 7296 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 7296 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 7296 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 7296 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 7296 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 7296 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 7296 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 7296 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 7296 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 7296 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 7296 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 7296 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 7296 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 7296 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 7296 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 7296 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 7296 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 7296 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 7296 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 7296 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 7296 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 7296 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 7296 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 7296 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 7296 HEM 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 CHA C1A yes N 1 . 7296 HEM 2 . DOUB CHA C4D yes N 2 . 7296 HEM 3 . SING CHA HHA no N 3 . 7296 HEM 4 . SING CHB C4A yes N 4 . 7296 HEM 5 . DOUB CHB C1B yes N 5 . 7296 HEM 6 . SING CHB HHB no N 6 . 7296 HEM 7 . SING CHC C4B yes N 7 . 7296 HEM 8 . DOUB CHC C1C yes N 8 . 7296 HEM 9 . SING CHC HHC no N 9 . 7296 HEM 10 . DOUB CHD C4C yes N 10 . 7296 HEM 11 . SING CHD C1D yes N 11 . 7296 HEM 12 . SING CHD HHD no N 12 . 7296 HEM 13 . DOUB C1A C2A yes N 13 . 7296 HEM 14 . SING C1A NA yes N 14 . 7296 HEM 15 . SING C2A C3A yes N 15 . 7296 HEM 16 . SING C2A CAA no N 16 . 7296 HEM 17 . DOUB C3A C4A yes N 17 . 7296 HEM 18 . SING C3A CMA no N 18 . 7296 HEM 19 . SING C4A NA yes N 19 . 7296 HEM 20 . SING CMA HMA no N 20 . 7296 HEM 21 . SING CMA HMAA no N 21 . 7296 HEM 22 . SING CMA HMAB no N 22 . 7296 HEM 23 . SING CAA CBA no N 23 . 7296 HEM 24 . SING CAA HAA no N 24 . 7296 HEM 25 . SING CAA HAAA no N 25 . 7296 HEM 26 . SING CBA CGA no N 26 . 7296 HEM 27 . SING CBA HBA no N 27 . 7296 HEM 28 . SING CBA HBAA no N 28 . 7296 HEM 29 . DOUB CGA O1A no N 29 . 7296 HEM 30 . SING CGA O2A no N 30 . 7296 HEM 31 . SING C1B C2B no N 31 . 7296 HEM 32 . SING C1B NB yes N 32 . 7296 HEM 33 . DOUB C2B C3B yes N 33 . 7296 HEM 34 . SING C2B CMB yes N 34 . 7296 HEM 35 . SING C3B C4B no N 35 . 7296 HEM 36 . SING C3B CAB yes N 36 . 7296 HEM 37 . DOUB C4B NB no N 37 . 7296 HEM 38 . SING CMB HMB yes N 38 . 7296 HEM 39 . SING CMB HMBA no N 39 . 7296 HEM 40 . SING CMB HMBB no N 40 . 7296 HEM 41 . DOUB CAB CBB no N 41 . 7296 HEM 42 . SING CAB HAB no N 42 . 7296 HEM 43 . SING CBB HBB no N 43 . 7296 HEM 44 . SING CBB HBBA no N 44 . 7296 HEM 45 . SING C1C C2C no N 45 . 7296 HEM 46 . SING C1C NC yes N 46 . 7296 HEM 47 . DOUB C2C C3C yes N 47 . 7296 HEM 48 . SING C2C CMC yes N 48 . 7296 HEM 49 . SING C3C C4C no N 49 . 7296 HEM 50 . SING C3C CAC yes N 50 . 7296 HEM 51 . SING C4C NC no N 51 . 7296 HEM 52 . SING CMC HMC yes N 52 . 7296 HEM 53 . SING CMC HMCA no N 53 . 7296 HEM 54 . SING CMC HMCB no N 54 . 7296 HEM 55 . DOUB CAC CBC no N 55 . 7296 HEM 56 . SING CAC HAC no N 56 . 7296 HEM 57 . SING CBC HBC no N 57 . 7296 HEM 58 . SING CBC HBCA no N 58 . 7296 HEM 59 . SING C1D C2D no N 59 . 7296 HEM 60 . DOUB C1D ND yes N 60 . 7296 HEM 61 . DOUB C2D C3D yes N 61 . 7296 HEM 62 . SING C2D CMD yes N 62 . 7296 HEM 63 . SING C3D C4D no N 63 . 7296 HEM 64 . SING C3D CAD yes N 64 . 7296 HEM 65 . SING C4D ND no N 65 . 7296 HEM 66 . SING CMD HMD yes N 66 . 7296 HEM 67 . SING CMD HMDA no N 67 . 7296 HEM 68 . SING CMD HMDB no N 68 . 7296 HEM 69 . SING CAD CBD no N 69 . 7296 HEM 70 . SING CAD HAD no N 70 . 7296 HEM 71 . SING CAD HADA no N 71 . 7296 HEM 72 . SING CBD CGD no N 72 . 7296 HEM 73 . SING CBD HBD no N 73 . 7296 HEM 74 . SING CBD HBDA no N 74 . 7296 HEM 75 . DOUB CGD O1D no N 75 . 7296 HEM 76 . SING CGD O2D no N 76 . 7296 HEM 77 . SING O2A H2A no N 77 . 7296 HEM 78 . SING O2D H2D no N 78 . 7296 HEM 79 . SING FE NA no N 79 . 7296 HEM 80 . SING FE NB no N 80 . 7296 HEM 81 . SING FE NC no N 81 . 7296 HEM 82 . SING FE ND no N 82 . 7296 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7296 _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 'H47A c-551' . . . 1 $H47A_c-551 . . 1.5 . . mM . . . . 7296 1 2 H2O . . . . . . . 10 . . % . . . . 7296 1 3 D2O . . . . . . . 90 . . % . . . . 7296 1 4 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 7296 1 5 'sodium dithionite' . . . . . . . 10 5 15 mM . . . . 7296 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7296 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.00 0.1 pH 7296 1 temperature 298 1 K 7296 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 7296 _Software.ID 1 _Software.Name NMRView _Software.Version 6.2.10 _Software.Details . save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 7296 _Software.ID 2 _Software.Name NMRPipe _Software.Version 'July, 2004' _Software.Details . save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 7296 _Software.ID 3 _Software.Name ARIA _Software.Version 2.0alpha _Software.Details . save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 7296 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600_MHz_NMR_Spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600_MHz_NMR_Spectrometer _NMR_spectrometer.Entry_ID 7296 _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_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7296 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600_MHz_NMR_Spectrometer . . . . . . . . . . . . . . . . 7296 1 2 DQF-COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600_MHz_NMR_Spectrometer . . . . . . . . . . . . . . . . 7296 1 3 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600_MHz_NMR_Spectrometer . . . . . . . . . . . . . . . . 7296 1 stop_ save_ save_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY _NMR_spec_expt.Entry_ID 7296 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600_MHz_NMR_Spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_DQF-COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode DQF-COSY _NMR_spec_expt.Entry_ID 7296 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600_MHz_NMR_Spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY _NMR_spec_expt.Entry_ID 7296 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600_MHz_NMR_Spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7296 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'The chemical shifts are nominally reported versus TSP. The internal water peak was used to set the reference.' 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 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7296 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7296 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 NOESY 1 $sample_1 isotropic 7296 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 7296 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN HA H 1 4.406 0.03 . 1 . . . . 1 GLN HA . 7296 1 2 . 1 1 1 1 GLN HB2 H 1 1.448 0.03 . 1 . . . . 1 GLN HB1 . 7296 1 3 . 1 1 1 1 GLN HB3 H 1 1.448 0.03 . 1 . . . . 1 GLN HB2 . 7296 1 4 . 1 1 2 2 ASP H H 1 8.184 0.03 . 1 . . . . 2 ASP HN . 7296 1 5 . 1 1 2 2 ASP HA H 1 4.668 0.03 . 1 . . . . 2 ASP HA . 7296 1 6 . 1 1 2 2 ASP HB2 H 1 2.773 0.03 . 1 . . . . 2 ASP HB1 . 7296 1 7 . 1 1 2 2 ASP HB3 H 1 2.773 0.03 . 1 . . . . 2 ASP HB2 . 7296 1 8 . 1 1 3 3 GLY H H 1 8.988 0.03 . 1 . . . . 3 GLY HN . 7296 1 9 . 1 1 3 3 GLY HA2 H 1 3.365 0.03 . 1 . . . . 3 GLY HA1 . 7296 1 10 . 1 1 3 3 GLY HA3 H 1 3.365 0.03 . 1 . . . . 3 GLY HA2 . 7296 1 11 . 1 1 4 4 GLU H H 1 7.42 0.03 . 1 . . . . 4 GLU HN . 7296 1 12 . 1 1 4 4 GLU HA H 1 2.632 0.03 . 1 . . . . 4 GLU HA . 7296 1 13 . 1 1 4 4 GLU HB2 H 1 1.85 0.03 . 1 . . . . 4 GLU HB1 . 7296 1 14 . 1 1 4 4 GLU HB3 H 1 1.85 0.03 . 1 . . . . 4 GLU HB2 . 7296 1 15 . 1 1 4 4 GLU HG2 H 1 2.157 0.03 . 1 . . . . 4 GLU HG1 . 7296 1 16 . 1 1 4 4 GLU HG3 H 1 2.157 0.03 . 1 . . . . 4 GLU HG2 . 7296 1 17 . 1 1 5 5 ALA H H 1 7.523 0.03 . 1 . . . . 5 ALA HN . 7296 1 18 . 1 1 5 5 ALA HA H 1 3.998 0.03 . 1 . . . . 5 ALA HA . 7296 1 19 . 1 1 5 5 ALA HB1 H 1 1.44 0.03 . 1 . . . . 5 ALA HB1 . 7296 1 20 . 1 1 5 5 ALA HB2 H 1 1.44 0.03 . 1 . . . . 5 ALA HB1 . 7296 1 21 . 1 1 5 5 ALA HB3 H 1 1.44 0.03 . 1 . . . . 5 ALA HB1 . 7296 1 22 . 1 1 6 6 LEU H H 1 7.902 0.03 . 1 . . . . 6 LEU HN . 7296 1 23 . 1 1 6 6 LEU HA H 1 4.187 0.03 . 1 . . . . 6 LEU HA . 7296 1 24 . 1 1 6 6 LEU HB2 H 1 1.454 0.03 . 2 . . . . 6 LEU HB1 . 7296 1 25 . 1 1 6 6 LEU HB3 H 1 1.92 0.03 . 2 . . . . 6 LEU HB2 . 7296 1 26 . 1 1 6 6 LEU HG H 1 1.718 0.03 . 1 . . . . 6 LEU HG . 7296 1 27 . 1 1 6 6 LEU HD11 H 1 0.977 0.03 . 1 . . . . 6 LEU HD11 . 7296 1 28 . 1 1 6 6 LEU HD12 H 1 0.977 0.03 . 1 . . . . 6 LEU HD11 . 7296 1 29 . 1 1 6 6 LEU HD13 H 1 0.977 0.03 . 1 . . . . 6 LEU HD11 . 7296 1 30 . 1 1 6 6 LEU HD21 H 1 0.977 0.03 . 1 . . . . 6 LEU HD21 . 7296 1 31 . 1 1 6 6 LEU HD22 H 1 0.977 0.03 . 1 . . . . 6 LEU HD21 . 7296 1 32 . 1 1 6 6 LEU HD23 H 1 0.977 0.03 . 1 . . . . 6 LEU HD21 . 7296 1 33 . 1 1 7 7 PHE H H 1 8.361 0.03 . 1 . . . . 7 PHE HN . 7296 1 34 . 1 1 7 7 PHE HA H 1 4.07 0.03 . 1 . . . . 7 PHE HA . 7296 1 35 . 1 1 7 7 PHE HB2 H 1 2.669 0.03 . 2 . . . . 7 PHE HB1 . 7296 1 36 . 1 1 7 7 PHE HB3 H 1 2.776 0.03 . 2 . . . . 7 PHE HB2 . 7296 1 37 . 1 1 7 7 PHE HD1 H 1 7.035 0.03 . 1 . . . . 7 PHE HD1 . 7296 1 38 . 1 1 7 7 PHE HD2 H 1 7.035 0.03 . 1 . . . . 7 PHE HD2 . 7296 1 39 . 1 1 7 7 PHE HE1 H 1 6.689 0.03 . 1 . . . . 7 PHE HE1 . 7296 1 40 . 1 1 7 7 PHE HE2 H 1 6.689 0.03 . 1 . . . . 7 PHE HE2 . 7296 1 41 . 1 1 7 7 PHE HZ H 1 6.611 0.03 . 1 . . . . 7 PHE HZ . 7296 1 42 . 1 1 8 8 LYS H H 1 7.657 0.03 . 1 . . . . 8 LYS HN . 7296 1 43 . 1 1 8 8 LYS HA H 1 3.883 0.03 . 1 . . . . 8 LYS HA . 7296 1 44 . 1 1 8 8 LYS HB2 H 1 1.859 0.03 . 1 . . . . 8 LYS HB1 . 7296 1 45 . 1 1 8 8 LYS HB3 H 1 1.859 0.03 . 1 . . . . 8 LYS HB2 . 7296 1 46 . 1 1 8 8 LYS HG2 H 1 1.83 0.03 . 1 . . . . 8 LYS HG1 . 7296 1 47 . 1 1 8 8 LYS HG3 H 1 1.83 0.03 . 1 . . . . 8 LYS HG2 . 7296 1 48 . 1 1 8 8 LYS HD2 H 1 1.8 0.03 . 1 . . . . 8 LYS HD1 . 7296 1 49 . 1 1 8 8 LYS HD3 H 1 1.8 0.03 . 1 . . . . 8 LYS HD2 . 7296 1 50 . 1 1 8 8 LYS HE2 H 1 2.997 0.03 . 1 . . . . 8 LYS HE1 . 7296 1 51 . 1 1 8 8 LYS HE3 H 1 2.997 0.03 . 1 . . . . 8 LYS HE2 . 7296 1 52 . 1 1 9 9 SER H H 1 7.85 0.03 . 1 . . . . 9 SER HN . 7296 1 53 . 1 1 9 9 SER HA H 1 4.57 0.03 . 1 . . . . 9 SER HA . 7296 1 54 . 1 1 9 9 SER HB2 H 1 4.158 0.03 . 2 . . . . 9 SER HB1 . 7296 1 55 . 1 1 9 9 SER HB3 H 1 3.99 0.03 . 2 . . . . 9 SER HB2 . 7296 1 56 . 1 1 10 10 LYS H H 1 7.61 0.03 . 1 . . . . 10 LYS HN . 7296 1 57 . 1 1 10 10 LYS HA H 1 5.107 0.03 . 1 . . . . 10 LYS HA . 7296 1 58 . 1 1 10 10 LYS HB2 H 1 2.696 0.03 . 2 . . . . 10 LYS HB1 . 7296 1 59 . 1 1 10 10 LYS HB3 H 1 2.22 0.03 . 2 . . . . 10 LYS HB2 . 7296 1 60 . 1 1 10 10 LYS HG2 H 1 1.965 0.03 . 4 . . . . 10 LYS HG1 . 7296 1 61 . 1 1 10 10 LYS HG3 H 1 1.965 0.03 . 4 . . . . 10 LYS HG2 . 7296 1 62 . 1 1 10 10 LYS HD2 H 1 1.43 0.03 . 4 . . . . 10 LYS HD1 . 7296 1 63 . 1 1 10 10 LYS HD3 H 1 1.634 0.03 . 4 . . . . 10 LYS HD2 . 7296 1 64 . 1 1 10 10 LYS HE2 H 1 2.96 0.03 . 1 . . . . 10 LYS HE1 . 7296 1 65 . 1 1 10 10 LYS HE3 H 1 2.96 0.03 . 1 . . . . 10 LYS HE2 . 7296 1 66 . 1 1 11 11 PRO HA H 1 4.877 0.03 . 1 . . . . 11 PRO HA . 7296 1 67 . 1 1 11 11 PRO HB2 H 1 2.904 0.03 . 2 . . . . 11 PRO HB1 . 7296 1 68 . 1 1 11 11 PRO HB3 H 1 2.656 0.03 . 2 . . . . 11 PRO HB2 . 7296 1 69 . 1 1 11 11 PRO HG2 H 1 2.308 0.03 . 1 . . . . 11 PRO HG1 . 7296 1 70 . 1 1 11 11 PRO HG3 H 1 2.308 0.03 . 1 . . . . 11 PRO HG2 . 7296 1 71 . 1 1 11 11 PRO HD2 H 1 4.214 0.03 . 2 . . . . 11 PRO HD1 . 7296 1 72 . 1 1 11 11 PRO HD3 H 1 3.924 0.03 . 2 . . . . 11 PRO HD2 . 7296 1 73 . 1 1 12 12 CYS H H 1 8.091 0.03 . 1 . . . . 12 CYS HN . 7296 1 74 . 1 1 12 12 CYS HA H 1 4.89 0.03 . 1 . . . . 12 CYS HA . 7296 1 75 . 1 1 12 12 CYS HB2 H 1 2.689 0.03 . 1 . . . . 12 CYS HB1 . 7296 1 76 . 1 1 12 12 CYS HB3 H 1 2.279 0.03 . 1 . . . . 12 CYS HB2 . 7296 1 77 . 1 1 13 13 ALA H H 1 8.025 0.03 . 1 . . . . 13 ALA HN . 7296 1 78 . 1 1 13 13 ALA HA H 1 4.175 0.03 . 1 . . . . 13 ALA HA . 7296 1 79 . 1 1 13 13 ALA HB1 H 1 1.132 0.03 . 1 . . . . 13 ALA HB1 . 7296 1 80 . 1 1 13 13 ALA HB2 H 1 1.132 0.03 . 1 . . . . 13 ALA HB1 . 7296 1 81 . 1 1 13 13 ALA HB3 H 1 1.132 0.03 . 1 . . . . 13 ALA HB1 . 7296 1 82 . 1 1 14 14 ALA H H 1 7.903 0.03 . 1 . . . . 14 ALA HN . 7296 1 83 . 1 1 14 14 ALA HA H 1 4.187 0.03 . 1 . . . . 14 ALA HA . 7296 1 84 . 1 1 14 14 ALA HB1 H 1 1.718 0.03 . 1 . . . . 14 ALA HB1 . 7296 1 85 . 1 1 14 14 ALA HB2 H 1 1.718 0.03 . 1 . . . . 14 ALA HB1 . 7296 1 86 . 1 1 14 14 ALA HB3 H 1 1.718 0.03 . 1 . . . . 14 ALA HB1 . 7296 1 87 . 1 1 15 15 CYS H H 1 6.906 0.03 . 1 . . . . 15 CYS HN . 7296 1 88 . 1 1 15 15 CYS HA H 1 4.393 0.03 . 1 . . . . 15 CYS HA . 7296 1 89 . 1 1 15 15 CYS HB2 H 1 1.074 0.03 . 1 . . . . 15 CYS HB1 . 7296 1 90 . 1 1 15 15 CYS HB3 H 1 1.891 0.03 . 1 . . . . 15 CYS HB2 . 7296 1 91 . 1 1 16 16 HIS H H 1 7.017 0.03 . 1 . . . . 16 HIS HN . 7296 1 92 . 1 1 16 16 HIS HA H 1 4.147 0.03 . 1 . . . . 16 HIS HA . 7296 1 93 . 1 1 16 16 HIS HB2 H 1 1.182 0.03 . 1 . . . . 16 HIS HB1 . 7296 1 94 . 1 1 16 16 HIS HB3 H 1 1.182 0.03 . 1 . . . . 16 HIS HB2 . 7296 1 95 . 1 1 16 16 HIS HD1 H 1 8.714 0.03 . 1 . . . . 16 HIS HD1 . 7296 1 96 . 1 1 16 16 HIS HD2 H 1 0.643 0.03 . 1 . . . . 16 HIS HD2 . 7296 1 97 . 1 1 16 16 HIS HE1 H 1 0.79 0.03 . 1 . . . . 16 HIS HE1 . 7296 1 98 . 1 1 17 17 SER H H 1 8.176 0.03 . 1 . . . . 17 SER HN . 7296 1 99 . 1 1 17 17 SER HA H 1 4.482 0.03 . 1 . . . . 17 SER HA . 7296 1 100 . 1 1 17 17 SER HB2 H 1 3.781 0.03 . 1 . . . . 17 SER HB1 . 7296 1 101 . 1 1 17 17 SER HB3 H 1 3.781 0.03 . 1 . . . . 17 SER HB2 . 7296 1 102 . 1 1 18 18 VAL H H 1 8.71 0.03 . 1 . . . . 18 VAL HN . 7296 1 103 . 1 1 18 18 VAL HA H 1 3.184 0.03 . 1 . . . . 18 VAL HA . 7296 1 104 . 1 1 18 18 VAL HB H 1 1.854 0.03 . 1 . . . . 18 VAL HB . 7296 1 105 . 1 1 18 18 VAL HG11 H 1 0.737 0.03 . 2 . . . . 18 VAL HG11 . 7296 1 106 . 1 1 18 18 VAL HG12 H 1 0.737 0.03 . 2 . . . . 18 VAL HG11 . 7296 1 107 . 1 1 18 18 VAL HG13 H 1 0.737 0.03 . 2 . . . . 18 VAL HG11 . 7296 1 108 . 1 1 18 18 VAL HG21 H 1 0.795 0.03 . 2 . . . . 18 VAL HG21 . 7296 1 109 . 1 1 18 18 VAL HG22 H 1 0.795 0.03 . 2 . . . . 18 VAL HG21 . 7296 1 110 . 1 1 18 18 VAL HG23 H 1 0.795 0.03 . 2 . . . . 18 VAL HG21 . 7296 1 111 . 1 1 19 19 ASP H H 1 7.874 0.03 . 1 . . . . 19 ASP HN . 7296 1 112 . 1 1 19 19 ASP HA H 1 4.579 0.03 . 1 . . . . 19 ASP HA . 7296 1 113 . 1 1 19 19 ASP HB2 H 1 2.491 0.03 . 1 . . . . 19 ASP HB1 . 7296 1 114 . 1 1 19 19 ASP HB3 H 1 2.491 0.03 . 1 . . . . 19 ASP HB2 . 7296 1 115 . 1 1 20 20 THR H H 1 7.381 0.03 . 1 . . . . 20 THR HN . 7296 1 116 . 1 1 20 20 THR HA H 1 4.446 0.03 . 1 . . . . 20 THR HA . 7296 1 117 . 1 1 20 20 THR HB H 1 3.81 0.03 . 1 . . . . 20 THR HB . 7296 1 118 . 1 1 20 20 THR HG21 H 1 1.042 0.03 . 1 . . . . 20 THR HG21 . 7296 1 119 . 1 1 20 20 THR HG22 H 1 1.042 0.03 . 1 . . . . 20 THR HG21 . 7296 1 120 . 1 1 20 20 THR HG23 H 1 1.042 0.03 . 1 . . . . 20 THR HG21 . 7296 1 121 . 1 1 21 21 LYS H H 1 8.732 0.03 . 1 . . . . 21 LYS HN . 7296 1 122 . 1 1 21 21 LYS HA H 1 3.568 0.03 . 1 . . . . 21 LYS HA . 7296 1 123 . 1 1 21 21 LYS HB2 H 1 1.631 0.03 . 2 . . . . 21 LYS HB1 . 7296 1 124 . 1 1 21 21 LYS HB3 H 1 1.808 0.03 . 2 . . . . 21 LYS HB2 . 7296 1 125 . 1 1 21 21 LYS HG2 H 1 1.154 0.03 . 4 . . . . 21 LYS HG1 . 7296 1 126 . 1 1 21 21 LYS HG3 H 1 1.154 0.03 . 4 . . . . 21 LYS HG2 . 7296 1 127 . 1 1 21 21 LYS HD2 H 1 1.631 0.03 . 4 . . . . 21 LYS HD1 . 7296 1 128 . 1 1 21 21 LYS HD3 H 1 1.631 0.03 . 4 . . . . 21 LYS HD2 . 7296 1 129 . 1 1 21 21 LYS HE2 H 1 2.884 0.03 . 1 . . . . 21 LYS HE1 . 7296 1 130 . 1 1 21 21 LYS HE3 H 1 2.884 0.03 . 1 . . . . 21 LYS HE2 . 7296 1 131 . 1 1 22 22 MET H H 1 7.345 0.03 . 1 . . . . 22 MET HN . 7296 1 132 . 1 1 22 22 MET HA H 1 4.394 0.03 . 1 . . . . 22 MET HA . 7296 1 133 . 1 1 22 22 MET HB2 H 1 1.732 0.03 . 2 . . . . 22 MET HB1 . 7296 1 134 . 1 1 22 22 MET HB3 H 1 1.386 0.03 . 2 . . . . 22 MET HB2 . 7296 1 135 . 1 1 22 22 MET HG2 H 1 2.038 0.03 . 1 . . . . 22 MET HG1 . 7296 1 136 . 1 1 22 22 MET HG3 H 1 2.038 0.03 . 1 . . . . 22 MET HG2 . 7296 1 137 . 1 1 23 23 VAL H H 1 7.091 0.03 . 1 . . . . 23 VAL HN . 7296 1 138 . 1 1 23 23 VAL HA H 1 3.967 0.03 . 1 . . . . 23 VAL HA . 7296 1 139 . 1 1 23 23 VAL HB H 1 1.935 0.03 . 1 . . . . 23 VAL HB . 7296 1 140 . 1 1 23 23 VAL HG11 H 1 1.222 0.03 . 2 . . . . 23 VAL HG11 . 7296 1 141 . 1 1 23 23 VAL HG12 H 1 1.222 0.03 . 2 . . . . 23 VAL HG11 . 7296 1 142 . 1 1 23 23 VAL HG13 H 1 1.222 0.03 . 2 . . . . 23 VAL HG11 . 7296 1 143 . 1 1 23 23 VAL HG21 H 1 1.654 0.03 . 2 . . . . 23 VAL HG21 . 7296 1 144 . 1 1 23 23 VAL HG22 H 1 1.654 0.03 . 2 . . . . 23 VAL HG21 . 7296 1 145 . 1 1 23 23 VAL HG23 H 1 1.654 0.03 . 2 . . . . 23 VAL HG21 . 7296 1 146 . 1 1 24 24 GLY H H 1 6.595 0.03 . 1 . . . . 24 GLY HN . 7296 1 147 . 1 1 24 24 GLY HA2 H 1 3.773 0.03 . 2 . . . . 24 GLY HA1 . 7296 1 148 . 1 1 24 24 GLY HA3 H 1 0.191 0.03 . 2 . . . . 24 GLY HA2 . 7296 1 149 . 1 1 25 25 PRO HA H 1 3.598 0.03 . 1 . . . . 25 PRO HA . 7296 1 150 . 1 1 25 25 PRO HB2 H 1 0.975 0.03 . 2 . . . . 25 PRO HB1 . 7296 1 151 . 1 1 25 25 PRO HB3 H 1 0.48 0.03 . 2 . . . . 25 PRO HB2 . 7296 1 152 . 1 1 25 25 PRO HG2 H 1 -0.065 0.03 . 2 . . . . 25 PRO HG1 . 7296 1 153 . 1 1 25 25 PRO HG3 H 1 0.112 0.03 . 2 . . . . 25 PRO HG2 . 7296 1 154 . 1 1 25 25 PRO HD2 H 1 2.906 0.03 . 2 . . . . 25 PRO HD1 . 7296 1 155 . 1 1 25 25 PRO HD3 H 1 2.048 0.03 . 2 . . . . 25 PRO HD2 . 7296 1 156 . 1 1 26 26 ALA H H 1 8.453 0.03 . 1 . . . . 26 ALA HN . 7296 1 157 . 1 1 26 26 ALA HA H 1 3.85 0.03 . 1 . . . . 26 ALA HA . 7296 1 158 . 1 1 26 26 ALA HB1 H 1 0.729 0.03 . 1 . . . . 26 ALA HB1 . 7296 1 159 . 1 1 26 26 ALA HB2 H 1 0.729 0.03 . 1 . . . . 26 ALA HB1 . 7296 1 160 . 1 1 26 26 ALA HB3 H 1 0.729 0.03 . 1 . . . . 26 ALA HB1 . 7296 1 161 . 1 1 27 27 LEU H H 1 8.027 0.03 . 1 . . . . 27 LEU HN . 7296 1 162 . 1 1 27 27 LEU HA H 1 3.356 0.03 . 1 . . . . 27 LEU HA . 7296 1 163 . 1 1 27 27 LEU HB2 H 1 0.87 0.03 . 2 . . . . 27 LEU HB1 . 7296 1 164 . 1 1 27 27 LEU HB3 H 1 1.061 0.03 . 2 . . . . 27 LEU HB2 . 7296 1 165 . 1 1 27 27 LEU HG H 1 0.494 0.03 . 1 . . . . 27 LEU HG . 7296 1 166 . 1 1 27 27 LEU HD11 H 1 -0.819 0.03 . 2 . . . . 27 LEU HD11 . 7296 1 167 . 1 1 27 27 LEU HD12 H 1 -0.819 0.03 . 2 . . . . 27 LEU HD11 . 7296 1 168 . 1 1 27 27 LEU HD13 H 1 -0.819 0.03 . 2 . . . . 27 LEU HD11 . 7296 1 169 . 1 1 27 27 LEU HD21 H 1 -0.05 0.03 . 2 . . . . 27 LEU HD21 . 7296 1 170 . 1 1 27 27 LEU HD22 H 1 -0.05 0.03 . 2 . . . . 27 LEU HD21 . 7296 1 171 . 1 1 27 27 LEU HD23 H 1 -0.05 0.03 . 2 . . . . 27 LEU HD21 . 7296 1 172 . 1 1 28 28 LYS H H 1 8.811 0.03 . 1 . . . . 28 LYS HN . 7296 1 173 . 1 1 28 28 LYS HA H 1 3.81 0.03 . 1 . . . . 28 LYS HA . 7296 1 174 . 1 1 28 28 LYS HB2 H 1 1.683 0.03 . 1 . . . . 28 LYS HB1 . 7296 1 175 . 1 1 28 28 LYS HB3 H 1 1.683 0.03 . 1 . . . . 28 LYS HB2 . 7296 1 176 . 1 1 28 28 LYS HG2 H 1 1.25 0.03 . 4 . . . . 28 LYS HG1 . 7296 1 177 . 1 1 28 28 LYS HG3 H 1 1.25 0.03 . 4 . . . . 28 LYS HG2 . 7296 1 178 . 1 1 28 28 LYS HD2 H 1 1.545 0.03 . 4 . . . . 28 LYS HD1 . 7296 1 179 . 1 1 28 28 LYS HD3 H 1 1.545 0.03 . 4 . . . . 28 LYS HD2 . 7296 1 180 . 1 1 28 28 LYS HE2 H 1 2.744 0.03 . 2 . . . . 28 LYS HE1 . 7296 1 181 . 1 1 28 28 LYS HE3 H 1 2.83 0.03 . 2 . . . . 28 LYS HE2 . 7296 1 182 . 1 1 29 29 GLU H H 1 6.974 0.03 . 1 . . . . 29 GLU HN . 7296 1 183 . 1 1 29 29 GLU HA H 1 4.26 0.03 . 1 . . . . 29 GLU HA . 7296 1 184 . 1 1 29 29 GLU HB2 H 1 2.322 0.03 . 1 . . . . 29 GLU HB1 . 7296 1 185 . 1 1 29 29 GLU HB3 H 1 2.322 0.03 . 1 . . . . 29 GLU HB2 . 7296 1 186 . 1 1 29 29 GLU HG2 H 1 2.064 0.03 . 1 . . . . 29 GLU HG1 . 7296 1 187 . 1 1 29 29 GLU HG3 H 1 2.064 0.03 . 1 . . . . 29 GLU HG2 . 7296 1 188 . 1 1 30 30 VAL H H 1 7.211 0.03 . 1 . . . . 30 VAL HN . 7296 1 189 . 1 1 30 30 VAL HA H 1 3.968 0.03 . 1 . . . . 30 VAL HA . 7296 1 190 . 1 1 30 30 VAL HB H 1 2.267 0.03 . 1 . . . . 30 VAL HB . 7296 1 191 . 1 1 30 30 VAL HG11 H 1 1.507 0.03 . 2 . . . . 30 VAL HG11 . 7296 1 192 . 1 1 30 30 VAL HG12 H 1 1.507 0.03 . 2 . . . . 30 VAL HG11 . 7296 1 193 . 1 1 30 30 VAL HG13 H 1 1.507 0.03 . 2 . . . . 30 VAL HG11 . 7296 1 194 . 1 1 30 30 VAL HG21 H 1 0.597 0.03 . 2 . . . . 30 VAL HG21 . 7296 1 195 . 1 1 30 30 VAL HG22 H 1 0.597 0.03 . 2 . . . . 30 VAL HG21 . 7296 1 196 . 1 1 30 30 VAL HG23 H 1 0.597 0.03 . 2 . . . . 30 VAL HG21 . 7296 1 197 . 1 1 31 31 ALA H H 1 8.033 0.03 . 1 . . . . 31 ALA HN . 7296 1 198 . 1 1 31 31 ALA HA H 1 3.885 0.03 . 1 . . . . 31 ALA HA . 7296 1 199 . 1 1 31 31 ALA HB1 H 1 1.632 0.03 . 1 . . . . 31 ALA HB1 . 7296 1 200 . 1 1 31 31 ALA HB2 H 1 1.632 0.03 . 1 . . . . 31 ALA HB1 . 7296 1 201 . 1 1 31 31 ALA HB3 H 1 1.632 0.03 . 1 . . . . 31 ALA HB1 . 7296 1 202 . 1 1 32 32 ALA H H 1 7.87 0.03 . 1 . . . . 32 ALA HN . 7296 1 203 . 1 1 32 32 ALA HA H 1 4.18 0.03 . 1 . . . . 32 ALA HA . 7296 1 204 . 1 1 32 32 ALA HB1 H 1 1.56 0.03 . 1 . . . . 32 ALA HB1 . 7296 1 205 . 1 1 32 32 ALA HB2 H 1 1.56 0.03 . 1 . . . . 32 ALA HB1 . 7296 1 206 . 1 1 32 32 ALA HB3 H 1 1.56 0.03 . 1 . . . . 32 ALA HB1 . 7296 1 207 . 1 1 33 33 LYS H H 1 7.996 0.03 . 1 . . . . 33 LYS HN . 7296 1 208 . 1 1 33 33 LYS HA H 1 4.223 0.03 . 1 . . . . 33 LYS HA . 7296 1 209 . 1 1 33 33 LYS HB2 H 1 2.342 0.03 . 2 . . . . 33 LYS HB1 . 7296 1 210 . 1 1 33 33 LYS HB3 H 1 2.12 0.03 . 2 . . . . 33 LYS HB2 . 7296 1 211 . 1 1 33 33 LYS HG2 H 1 1.435 0.03 . 4 . . . . 33 LYS HG1 . 7296 1 212 . 1 1 33 33 LYS HG3 H 1 1.435 0.03 . 4 . . . . 33 LYS HG2 . 7296 1 213 . 1 1 33 33 LYS HD2 H 1 1.67 0.03 . 4 . . . . 33 LYS HD1 . 7296 1 214 . 1 1 33 33 LYS HD3 H 1 1.67 0.03 . 4 . . . . 33 LYS HD2 . 7296 1 215 . 1 1 33 33 LYS HE2 H 1 2.877 0.03 . 1 . . . . 33 LYS HE1 . 7296 1 216 . 1 1 33 33 LYS HE3 H 1 2.877 0.03 . 1 . . . . 33 LYS HE2 . 7296 1 217 . 1 1 34 34 ASN H H 1 7.433 0.03 . 1 . . . . 34 ASN HN . 7296 1 218 . 1 1 34 34 ASN HA H 1 4.825 0.03 . 1 . . . . 34 ASN HA . 7296 1 219 . 1 1 34 34 ASN HB2 H 1 2.486 0.03 . 2 . . . . 34 ASN HB1 . 7296 1 220 . 1 1 34 34 ASN HB3 H 1 2.883 0.03 . 2 . . . . 34 ASN HB2 . 7296 1 221 . 1 1 34 34 ASN HD21 H 1 7.857 0.03 . 2 . . . . 34 ASN HD21 . 7296 1 222 . 1 1 34 34 ASN HD22 H 1 8.777 0.03 . 2 . . . . 34 ASN HD22 . 7296 1 223 . 1 1 35 35 ALA H H 1 7.528 0.03 . 1 . . . . 35 ALA HN . 7296 1 224 . 1 1 35 35 ALA HA H 1 4.259 0.03 . 1 . . . . 35 ALA HA . 7296 1 225 . 1 1 35 35 ALA HB1 H 1 1.519 0.03 . 1 . . . . 35 ALA HB1 . 7296 1 226 . 1 1 35 35 ALA HB2 H 1 1.519 0.03 . 1 . . . . 35 ALA HB1 . 7296 1 227 . 1 1 35 35 ALA HB3 H 1 1.519 0.03 . 1 . . . . 35 ALA HB1 . 7296 1 228 . 1 1 36 36 GLY H H 1 8.918 0.03 . 1 . . . . 36 GLY HN . 7296 1 229 . 1 1 36 36 GLY HA2 H 1 4.054 0.03 . 2 . . . . 36 GLY HA1 . 7296 1 230 . 1 1 36 36 GLY HA3 H 1 3.941 0.03 . 2 . . . . 36 GLY HA2 . 7296 1 231 . 1 1 37 37 VAL H H 1 7.63 0.03 . 1 . . . . 37 VAL HN . 7296 1 232 . 1 1 37 37 VAL HA H 1 4.043 0.03 . 1 . . . . 37 VAL HA . 7296 1 233 . 1 1 37 37 VAL HB H 1 2.315 0.03 . 1 . . . . 37 VAL HB . 7296 1 234 . 1 1 37 37 VAL HG11 H 1 1.013 0.03 . 1 . . . . 37 VAL HG11 . 7296 1 235 . 1 1 37 37 VAL HG12 H 1 1.013 0.03 . 1 . . . . 37 VAL HG11 . 7296 1 236 . 1 1 37 37 VAL HG13 H 1 1.013 0.03 . 1 . . . . 37 VAL HG11 . 7296 1 237 . 1 1 37 37 VAL HG21 H 1 1.013 0.03 . 1 . . . . 37 VAL HG21 . 7296 1 238 . 1 1 37 37 VAL HG22 H 1 1.013 0.03 . 1 . . . . 37 VAL HG21 . 7296 1 239 . 1 1 37 37 VAL HG23 H 1 1.013 0.03 . 1 . . . . 37 VAL HG21 . 7296 1 240 . 1 1 38 38 GLU H H 1 9.031 0.03 . 1 . . . . 38 GLU HN . 7296 1 241 . 1 1 38 38 GLU HA H 1 4.197 0.03 . 1 . . . . 38 GLU HA . 7296 1 242 . 1 1 38 38 GLU HB2 H 1 2.082 0.03 . 1 . . . . 38 GLU HB1 . 7296 1 243 . 1 1 38 38 GLU HB3 H 1 2.082 0.03 . 1 . . . . 38 GLU HB2 . 7296 1 244 . 1 1 38 38 GLU HG2 H 1 2.369 0.03 . 1 . . . . 38 GLU HG1 . 7296 1 245 . 1 1 38 38 GLU HG3 H 1 2.369 0.03 . 1 . . . . 38 GLU HG2 . 7296 1 246 . 1 1 39 39 GLY H H 1 9.212 0.03 . 1 . . . . 39 GLY HN . 7296 1 247 . 1 1 39 39 GLY HA2 H 1 4.244 0.03 . 2 . . . . 39 GLY HA1 . 7296 1 248 . 1 1 39 39 GLY HA3 H 1 4.11 0.03 . 2 . . . . 39 GLY HA2 . 7296 1 249 . 1 1 40 40 ALA H H 1 7.753 0.03 . 1 . . . . 40 ALA HN . 7296 1 250 . 1 1 40 40 ALA HA H 1 4.186 0.03 . 1 . . . . 40 ALA HA . 7296 1 251 . 1 1 40 40 ALA HB1 H 1 1.67 0.03 . 1 . . . . 40 ALA HB1 . 7296 1 252 . 1 1 40 40 ALA HB2 H 1 1.67 0.03 . 1 . . . . 40 ALA HB1 . 7296 1 253 . 1 1 40 40 ALA HB3 H 1 1.67 0.03 . 1 . . . . 40 ALA HB1 . 7296 1 254 . 1 1 41 41 ALA H H 1 9.015 0.03 . 1 . . . . 41 ALA HN . 7296 1 255 . 1 1 41 41 ALA HA H 1 3.926 0.03 . 1 . . . . 41 ALA HA . 7296 1 256 . 1 1 41 41 ALA HB1 H 1 1.474 0.03 . 1 . . . . 41 ALA HB1 . 7296 1 257 . 1 1 41 41 ALA HB2 H 1 1.474 0.03 . 1 . . . . 41 ALA HB1 . 7296 1 258 . 1 1 41 41 ALA HB3 H 1 1.474 0.03 . 1 . . . . 41 ALA HB1 . 7296 1 259 . 1 1 42 42 ASP H H 1 7.661 0.03 . 1 . . . . 42 ASP HN . 7296 1 260 . 1 1 42 42 ASP HA H 1 4.445 0.03 . 1 . . . . 42 ASP HA . 7296 1 261 . 1 1 42 42 ASP HB2 H 1 2.76 0.03 . 1 . . . . 42 ASP HB1 . 7296 1 262 . 1 1 42 42 ASP HB3 H 1 2.76 0.03 . 1 . . . . 42 ASP HB2 . 7296 1 263 . 1 1 43 43 THR H H 1 8.0 0.03 . 1 . . . . 43 THR HN . 7296 1 264 . 1 1 43 43 THR HA H 1 3.923 0.03 . 1 . . . . 43 THR HA . 7296 1 265 . 1 1 43 43 THR HB H 1 4.351 0.03 . 1 . . . . 43 THR HB . 7296 1 266 . 1 1 43 43 THR HG21 H 1 1.323 0.03 . 1 . . . . 43 THR HG21 . 7296 1 267 . 1 1 43 43 THR HG22 H 1 1.323 0.03 . 1 . . . . 43 THR HG21 . 7296 1 268 . 1 1 43 43 THR HG23 H 1 1.323 0.03 . 1 . . . . 43 THR HG21 . 7296 1 269 . 1 1 44 44 LEU H H 1 9.099 0.03 . 1 . . . . 44 LEU HN . 7296 1 270 . 1 1 44 44 LEU HA H 1 4.254 0.03 . 1 . . . . 44 LEU HA . 7296 1 271 . 1 1 44 44 LEU HB2 H 1 1.506 0.03 . 2 . . . . 44 LEU HB1 . 7296 1 272 . 1 1 44 44 LEU HB3 H 1 2.203 0.03 . 2 . . . . 44 LEU HB2 . 7296 1 273 . 1 1 44 44 LEU HG H 1 2.203 0.03 . 1 . . . . 44 LEU HG . 7296 1 274 . 1 1 44 44 LEU HD11 H 1 1.054 0.03 . 2 . . . . 44 LEU HD11 . 7296 1 275 . 1 1 44 44 LEU HD12 H 1 1.054 0.03 . 2 . . . . 44 LEU HD11 . 7296 1 276 . 1 1 44 44 LEU HD13 H 1 1.054 0.03 . 2 . . . . 44 LEU HD11 . 7296 1 277 . 1 1 44 44 LEU HD21 H 1 1.294 0.03 . 2 . . . . 44 LEU HD21 . 7296 1 278 . 1 1 44 44 LEU HD22 H 1 1.294 0.03 . 2 . . . . 44 LEU HD21 . 7296 1 279 . 1 1 44 44 LEU HD23 H 1 1.294 0.03 . 2 . . . . 44 LEU HD21 . 7296 1 280 . 1 1 45 45 ALA H H 1 8.253 0.03 . 1 . . . . 45 ALA HN . 7296 1 281 . 1 1 45 45 ALA HA H 1 3.924 0.03 . 1 . . . . 45 ALA HA . 7296 1 282 . 1 1 45 45 ALA HB1 H 1 1.49 0.03 . 1 . . . . 45 ALA HB1 . 7296 1 283 . 1 1 45 45 ALA HB2 H 1 1.49 0.03 . 1 . . . . 45 ALA HB1 . 7296 1 284 . 1 1 45 45 ALA HB3 H 1 1.49 0.03 . 1 . . . . 45 ALA HB1 . 7296 1 285 . 1 1 46 46 LEU H H 1 7.488 0.03 . 1 . . . . 46 LEU HN . 7296 1 286 . 1 1 46 46 LEU HA H 1 3.882 0.03 . 1 . . . . 46 LEU HA . 7296 1 287 . 1 1 46 46 LEU HB2 H 1 1.602 0.03 . 2 . . . . 46 LEU HB1 . 7296 1 288 . 1 1 46 46 LEU HB3 H 1 1.854 0.03 . 2 . . . . 46 LEU HB2 . 7296 1 289 . 1 1 46 46 LEU HG H 1 1.746 0.03 . 1 . . . . 46 LEU HG . 7296 1 290 . 1 1 46 46 LEU HD11 H 1 0.883 0.03 . 2 . . . . 46 LEU HD11 . 7296 1 291 . 1 1 46 46 LEU HD12 H 1 0.883 0.03 . 2 . . . . 46 LEU HD11 . 7296 1 292 . 1 1 46 46 LEU HD13 H 1 0.883 0.03 . 2 . . . . 46 LEU HD11 . 7296 1 293 . 1 1 46 46 LEU HD21 H 1 0.83 0.03 . 2 . . . . 46 LEU HD21 . 7296 1 294 . 1 1 46 46 LEU HD22 H 1 0.83 0.03 . 2 . . . . 46 LEU HD21 . 7296 1 295 . 1 1 46 46 LEU HD23 H 1 0.83 0.03 . 2 . . . . 46 LEU HD21 . 7296 1 296 . 1 1 47 47 ALA H H 1 7.4 0.03 . 1 . . . . 47 ALA HN . 7296 1 297 . 1 1 47 47 ALA HA H 1 3.642 0.03 . 1 . . . . 47 ALA HA . 7296 1 298 . 1 1 47 47 ALA HB1 H 1 1.105 0.03 . 1 . . . . 47 ALA HB1 . 7296 1 299 . 1 1 47 47 ALA HB2 H 1 1.105 0.03 . 1 . . . . 47 ALA HB1 . 7296 1 300 . 1 1 47 47 ALA HB3 H 1 1.105 0.03 . 1 . . . . 47 ALA HB1 . 7296 1 301 . 1 1 48 48 ILE H H 1 8.0 0.03 . 1 . . . . 48 ILE HN . 7296 1 302 . 1 1 48 48 ILE HA H 1 1.407 0.03 . 1 . . . . 48 ILE HA . 7296 1 303 . 1 1 48 48 ILE HB H 1 1.626 0.03 . 1 . . . . 48 ILE HB . 7296 1 304 . 1 1 48 48 ILE HG12 H 1 0.943 0.03 . 1 . . . . 48 ILE HG11 . 7296 1 305 . 1 1 48 48 ILE HG13 H 1 0.943 0.03 . 1 . . . . 48 ILE HG12 . 7296 1 306 . 1 1 48 48 ILE HG21 H 1 0.741 0.03 . 1 . . . . 48 ILE HG21 . 7296 1 307 . 1 1 48 48 ILE HG22 H 1 0.741 0.03 . 1 . . . . 48 ILE HG21 . 7296 1 308 . 1 1 48 48 ILE HG23 H 1 0.741 0.03 . 1 . . . . 48 ILE HG21 . 7296 1 309 . 1 1 48 48 ILE HD11 H 1 1.42 0.03 . 1 . . . . 48 ILE HD11 . 7296 1 310 . 1 1 48 48 ILE HD12 H 1 1.42 0.03 . 1 . . . . 48 ILE HD11 . 7296 1 311 . 1 1 48 48 ILE HD13 H 1 1.42 0.03 . 1 . . . . 48 ILE HD11 . 7296 1 312 . 1 1 49 49 LYS H H 1 7.287 0.03 . 1 . . . . 49 LYS HN . 7296 1 313 . 1 1 49 49 LYS HA H 1 3.814 0.03 . 1 . . . . 49 LYS HA . 7296 1 314 . 1 1 49 49 LYS HB2 H 1 1.65 0.03 . 1 . . . . 49 LYS HB1 . 7296 1 315 . 1 1 49 49 LYS HB3 H 1 1.65 0.03 . 1 . . . . 49 LYS HB2 . 7296 1 316 . 1 1 49 49 LYS HG2 H 1 1.331 0.03 . 4 . . . . 49 LYS HG1 . 7296 1 317 . 1 1 49 49 LYS HG3 H 1 1.331 0.03 . 4 . . . . 49 LYS HG2 . 7296 1 318 . 1 1 49 49 LYS HD2 H 1 1.506 0.03 . 4 . . . . 49 LYS HD1 . 7296 1 319 . 1 1 49 49 LYS HD3 H 1 1.506 0.03 . 4 . . . . 49 LYS HD2 . 7296 1 320 . 1 1 49 49 LYS HE2 H 1 3.008 0.03 . 2 . . . . 49 LYS HE1 . 7296 1 321 . 1 1 49 49 LYS HE3 H 1 3.108 0.03 . 2 . . . . 49 LYS HE2 . 7296 1 322 . 1 1 50 50 ASN H H 1 8.32 0.03 . 1 . . . . 50 ASN HN . 7296 1 323 . 1 1 50 50 ASN HA H 1 4.519 0.03 . 1 . . . . 50 ASN HA . 7296 1 324 . 1 1 50 50 ASN HB2 H 1 2.726 0.03 . 2 . . . . 50 ASN HB1 . 7296 1 325 . 1 1 50 50 ASN HB3 H 1 2.635 0.03 . 2 . . . . 50 ASN HB2 . 7296 1 326 . 1 1 50 50 ASN HD21 H 1 7.121 0.03 . 2 . . . . 50 ASN HD21 . 7296 1 327 . 1 1 50 50 ASN HD22 H 1 7.342 0.03 . 2 . . . . 50 ASN HD22 . 7296 1 328 . 1 1 51 51 GLY H H 1 7.496 0.03 . 1 . . . . 51 GLY HN . 7296 1 329 . 1 1 51 51 GLY HA2 H 1 3.62 0.03 . 2 . . . . 51 GLY HA1 . 7296 1 330 . 1 1 51 51 GLY HA3 H 1 2.045 0.03 . 2 . . . . 51 GLY HA2 . 7296 1 331 . 1 1 52 52 SER H H 1 7.167 0.03 . 1 . . . . 52 SER HN . 7296 1 332 . 1 1 52 52 SER HA H 1 4.293 0.03 . 1 . . . . 52 SER HA . 7296 1 333 . 1 1 52 52 SER HB2 H 1 2.733 0.03 . 2 . . . . 52 SER HB1 . 7296 1 334 . 1 1 52 52 SER HB3 H 1 2.92 0.03 . 2 . . . . 52 SER HB2 . 7296 1 335 . 1 1 53 53 GLN H H 1 8.114 0.03 . 1 . . . . 53 GLN HN . 7296 1 336 . 1 1 53 53 GLN HA H 1 4.315 0.03 . 1 . . . . 53 GLN HA . 7296 1 337 . 1 1 53 53 GLN HB2 H 1 1.951 0.03 . 1 . . . . 53 GLN HB1 . 7296 1 338 . 1 1 53 53 GLN HB3 H 1 1.951 0.03 . 1 . . . . 53 GLN HB2 . 7296 1 339 . 1 1 53 53 GLN HG2 H 1 2.272 0.03 . 2 . . . . 53 GLN HG1 . 7296 1 340 . 1 1 53 53 GLN HG3 H 1 2.097 0.03 . 2 . . . . 53 GLN HG2 . 7296 1 341 . 1 1 53 53 GLN HE21 H 1 7.474 0.03 . 2 . . . . 53 GLN HE21 . 7296 1 342 . 1 1 53 53 GLN HE22 H 1 6.829 0.03 . 2 . . . . 53 GLN HE22 . 7296 1 343 . 1 1 54 54 GLY H H 1 8.255 0.03 . 1 . . . . 54 GLY HN . 7296 1 344 . 1 1 54 54 GLY HA2 H 1 3.924 0.03 . 2 . . . . 54 GLY HA1 . 7296 1 345 . 1 1 54 54 GLY HA3 H 1 4.219 0.03 . 2 . . . . 54 GLY HA2 . 7296 1 346 . 1 1 55 55 VAL H H 1 10.573 0.03 . 1 . . . . 55 VAL HN . 7296 1 347 . 1 1 55 55 VAL HA H 1 3.762 0.03 . 1 . . . . 55 VAL HA . 7296 1 348 . 1 1 55 55 VAL HB H 1 2.433 0.03 . 1 . . . . 55 VAL HB . 7296 1 349 . 1 1 55 55 VAL HG11 H 1 0.634 0.03 . 2 . . . . 55 VAL HG11 . 7296 1 350 . 1 1 55 55 VAL HG12 H 1 0.634 0.03 . 2 . . . . 55 VAL HG11 . 7296 1 351 . 1 1 55 55 VAL HG13 H 1 0.634 0.03 . 2 . . . . 55 VAL HG11 . 7296 1 352 . 1 1 55 55 VAL HG21 H 1 1.048 0.03 . 2 . . . . 55 VAL HG21 . 7296 1 353 . 1 1 55 55 VAL HG22 H 1 1.048 0.03 . 2 . . . . 55 VAL HG21 . 7296 1 354 . 1 1 55 55 VAL HG23 H 1 1.048 0.03 . 2 . . . . 55 VAL HG21 . 7296 1 355 . 1 1 56 56 TRP H H 1 10.724 0.03 . 1 . . . . 56 TRP HN . 7296 1 356 . 1 1 56 56 TRP HA H 1 4.634 0.03 . 1 . . . . 56 TRP HA . 7296 1 357 . 1 1 56 56 TRP HB2 H 1 3.635 0.03 . 2 . . . . 56 TRP HB1 . 7296 1 358 . 1 1 56 56 TRP HB3 H 1 3.841 0.03 . 2 . . . . 56 TRP HB2 . 7296 1 359 . 1 1 56 56 TRP HD1 H 1 7.663 0.03 . 1 . . . . 56 TRP HD1 . 7296 1 360 . 1 1 56 56 TRP HE1 H 1 12.518 0.03 . 1 . . . . 56 TRP HE1 . 7296 1 361 . 1 1 56 56 TRP HE3 H 1 7.992 0.03 . 1 . . . . 56 TRP HE3 . 7296 1 362 . 1 1 56 56 TRP HZ2 H 1 7.564 0.03 . 1 . . . . 56 TRP HZ2 . 7296 1 363 . 1 1 56 56 TRP HZ3 H 1 7.28 0.03 . 1 . . . . 56 TRP HZ3 . 7296 1 364 . 1 1 56 56 TRP HH2 H 1 7.066 0.03 . 1 . . . . 56 TRP HH2 . 7296 1 365 . 1 1 57 57 GLY H H 1 8.067 0.03 . 1 . . . . 57 GLY HN . 7296 1 366 . 1 1 57 57 GLY HA2 H 1 4.608 0.03 . 2 . . . . 57 GLY HA1 . 7296 1 367 . 1 1 57 57 GLY HA3 H 1 4.196 0.03 . 2 . . . . 57 GLY HA2 . 7296 1 368 . 1 1 58 58 PRO HA H 1 4.832 0.03 . 1 . . . . 58 PRO HA . 7296 1 369 . 1 1 58 58 PRO HB2 H 1 2.272 0.03 . 1 . . . . 58 PRO HB1 . 7296 1 370 . 1 1 58 58 PRO HB3 H 1 2.272 0.03 . 1 . . . . 58 PRO HB2 . 7296 1 371 . 1 1 58 58 PRO HG2 H 1 2.272 0.03 . 2 . . . . 58 PRO HG1 . 7296 1 372 . 1 1 58 58 PRO HG3 H 1 2.072 0.03 . 2 . . . . 58 PRO HG2 . 7296 1 373 . 1 1 58 58 PRO HD2 H 1 4.01 0.03 . 2 . . . . 58 PRO HD1 . 7296 1 374 . 1 1 58 58 PRO HD3 H 1 3.683 0.03 . 2 . . . . 58 PRO HD2 . 7296 1 375 . 1 1 59 59 ILE H H 1 7.527 0.03 . 1 . . . . 59 ILE HN . 7296 1 376 . 1 1 59 59 ILE HA H 1 4.707 0.03 . 1 . . . . 59 ILE HA . 7296 1 377 . 1 1 59 59 ILE HB H 1 2.23 0.03 . 1 . . . . 59 ILE HB . 7296 1 378 . 1 1 59 59 ILE HG12 H 1 1.848 0.03 . 2 . . . . 59 ILE HG11 . 7296 1 379 . 1 1 59 59 ILE HG13 H 1 1.562 0.03 . 2 . . . . 59 ILE HG12 . 7296 1 380 . 1 1 59 59 ILE HG21 H 1 1.414 0.03 . 1 . . . . 59 ILE HG21 . 7296 1 381 . 1 1 59 59 ILE HG22 H 1 1.414 0.03 . 1 . . . . 59 ILE HG21 . 7296 1 382 . 1 1 59 59 ILE HG23 H 1 1.414 0.03 . 1 . . . . 59 ILE HG21 . 7296 1 383 . 1 1 59 59 ILE HD11 H 1 1.142 0.03 . 1 . . . . 59 ILE HD11 . 7296 1 384 . 1 1 59 59 ILE HD12 H 1 1.142 0.03 . 1 . . . . 59 ILE HD11 . 7296 1 385 . 1 1 59 59 ILE HD13 H 1 1.142 0.03 . 1 . . . . 59 ILE HD11 . 7296 1 386 . 1 1 60 60 PRO HA H 1 4.919 0.03 . 1 . . . . 60 PRO HA . 7296 1 387 . 1 1 60 60 PRO HB2 H 1 2.028 0.03 . 2 . . . . 60 PRO HB1 . 7296 1 388 . 1 1 60 60 PRO HB3 H 1 1.538 0.03 . 2 . . . . 60 PRO HB2 . 7296 1 389 . 1 1 60 60 PRO HG2 H 1 2.14 0.03 . 1 . . . . 60 PRO HG1 . 7296 1 390 . 1 1 60 60 PRO HG3 H 1 2.14 0.03 . 1 . . . . 60 PRO HG2 . 7296 1 391 . 1 1 60 60 PRO HD2 H 1 4.138 0.03 . 2 . . . . 60 PRO HD1 . 7296 1 392 . 1 1 60 60 PRO HD3 H 1 3.98 0.03 . 2 . . . . 60 PRO HD2 . 7296 1 393 . 1 1 61 61 MET H H 1 8.77 0.03 . 1 . . . . 61 MET HN . 7296 1 394 . 1 1 61 61 MET HA H 1 3.697 0.03 . 1 . . . . 61 MET HA . 7296 1 395 . 1 1 61 61 MET HB2 H 1 -2.762 0.03 . 2 . . . . 61 MET HB1 . 7296 1 396 . 1 1 61 61 MET HB3 H 1 -0.904 0.03 . 2 . . . . 61 MET HB2 . 7296 1 397 . 1 1 61 61 MET HG2 H 1 -3.667 0.03 . 2 . . . . 61 MET HG1 . 7296 1 398 . 1 1 61 61 MET HG3 H 1 -0.535 0.03 . 2 . . . . 61 MET HG2 . 7296 1 399 . 1 1 61 61 MET HE1 H 1 -2.907 0.03 . 1 . . . . 61 MET HE1 . 7296 1 400 . 1 1 61 61 MET HE2 H 1 -2.907 0.03 . 1 . . . . 61 MET HE1 . 7296 1 401 . 1 1 61 61 MET HE3 H 1 -2.907 0.03 . 1 . . . . 61 MET HE1 . 7296 1 402 . 1 1 62 62 PRO HA H 1 4.275 0.03 . 1 . . . . 62 PRO HA . 7296 1 403 . 1 1 62 62 PRO HB2 H 1 2.141 0.03 . 1 . . . . 62 PRO HB1 . 7296 1 404 . 1 1 62 62 PRO HB3 H 1 2.141 0.03 . 1 . . . . 62 PRO HB2 . 7296 1 405 . 1 1 62 62 PRO HG2 H 1 1.85 0.03 . 1 . . . . 62 PRO HG1 . 7296 1 406 . 1 1 62 62 PRO HG3 H 1 1.85 0.03 . 1 . . . . 62 PRO HG2 . 7296 1 407 . 1 1 62 62 PRO HD2 H 1 3.768 0.03 . 2 . . . . 62 PRO HD1 . 7296 1 408 . 1 1 62 62 PRO HD3 H 1 2.999 0.03 . 2 . . . . 62 PRO HD2 . 7296 1 409 . 1 1 63 63 PRO HA H 1 3.311 0.03 . 1 . . . . 63 PRO HA . 7296 1 410 . 1 1 63 63 PRO HB2 H 1 2.128 0.03 . 2 . . . . 63 PRO HB1 . 7296 1 411 . 1 1 63 63 PRO HB3 H 1 1.546 0.03 . 2 . . . . 63 PRO HB2 . 7296 1 412 . 1 1 63 63 PRO HG2 H 1 1.806 0.03 . 2 . . . . 63 PRO HG1 . 7296 1 413 . 1 1 63 63 PRO HG3 H 1 1.686 0.03 . 2 . . . . 63 PRO HG2 . 7296 1 414 . 1 1 63 63 PRO HD2 H 1 2.97 0.03 . 2 . . . . 63 PRO HD1 . 7296 1 415 . 1 1 63 63 PRO HD3 H 1 2.873 0.03 . 2 . . . . 63 PRO HD2 . 7296 1 416 . 1 1 64 64 ASN H H 1 7.012 0.03 . 1 . . . . 64 ASN HN . 7296 1 417 . 1 1 64 64 ASN HA H 1 5.101 0.03 . 1 . . . . 64 ASN HA . 7296 1 418 . 1 1 64 64 ASN HB2 H 1 2.64 0.03 . 2 . . . . 64 ASN HB1 . 7296 1 419 . 1 1 64 64 ASN HB3 H 1 1.95 0.03 . 2 . . . . 64 ASN HB2 . 7296 1 420 . 1 1 64 64 ASN HD21 H 1 3.19 0.03 . 2 . . . . 64 ASN HD21 . 7296 1 421 . 1 1 64 64 ASN HD22 H 1 7.277 0.03 . 2 . . . . 64 ASN HD22 . 7296 1 422 . 1 1 65 65 PRO HA H 1 4.888 0.03 . 1 . . . . 65 PRO HA . 7296 1 423 . 1 1 65 65 PRO HB2 H 1 2.486 0.03 . 2 . . . . 65 PRO HB1 . 7296 1 424 . 1 1 65 65 PRO HB3 H 1 1.92 0.03 . 2 . . . . 65 PRO HB2 . 7296 1 425 . 1 1 65 65 PRO HG2 H 1 2.137 0.03 . 2 . . . . 65 PRO HG1 . 7296 1 426 . 1 1 65 65 PRO HG3 H 1 2.34 0.03 . 2 . . . . 65 PRO HG2 . 7296 1 427 . 1 1 65 65 PRO HD2 H 1 3.89 0.03 . 1 . . . . 65 PRO HD1 . 7296 1 428 . 1 1 65 65 PRO HD3 H 1 3.89 0.03 . 1 . . . . 65 PRO HD2 . 7296 1 429 . 1 1 66 66 VAL H H 1 8.064 0.03 . 1 . . . . 66 VAL HN . 7296 1 430 . 1 1 66 66 VAL HA H 1 5.081 0.03 . 1 . . . . 66 VAL HA . 7296 1 431 . 1 1 66 66 VAL HB H 1 2.485 0.03 . 1 . . . . 66 VAL HB . 7296 1 432 . 1 1 66 66 VAL HG11 H 1 0.738 0.03 . 1 . . . . 66 VAL HG11 . 7296 1 433 . 1 1 66 66 VAL HG12 H 1 0.738 0.03 . 1 . . . . 66 VAL HG11 . 7296 1 434 . 1 1 66 66 VAL HG13 H 1 0.738 0.03 . 1 . . . . 66 VAL HG11 . 7296 1 435 . 1 1 66 66 VAL HG21 H 1 0.635 0.03 . 1 . . . . 66 VAL HG21 . 7296 1 436 . 1 1 66 66 VAL HG22 H 1 0.635 0.03 . 1 . . . . 66 VAL HG21 . 7296 1 437 . 1 1 66 66 VAL HG23 H 1 0.635 0.03 . 1 . . . . 66 VAL HG21 . 7296 1 438 . 1 1 67 67 THR H H 1 9.006 0.03 . 1 . . . . 67 THR HN . 7296 1 439 . 1 1 67 67 THR HA H 1 4.527 0.03 . 1 . . . . 67 THR HA . 7296 1 440 . 1 1 67 67 THR HB H 1 5.08 0.03 . 1 . . . . 67 THR HB . 7296 1 441 . 1 1 67 67 THR HG21 H 1 1.336 0.03 . 1 . . . . 67 THR HG21 . 7296 1 442 . 1 1 67 67 THR HG22 H 1 1.336 0.03 . 1 . . . . 67 THR HG21 . 7296 1 443 . 1 1 67 67 THR HG23 H 1 1.336 0.03 . 1 . . . . 67 THR HG21 . 7296 1 444 . 1 1 68 68 GLU H H 1 9.221 0.03 . 1 . . . . 68 GLU HN . 7296 1 445 . 1 1 68 68 GLU HA H 1 3.893 0.03 . 1 . . . . 68 GLU HA . 7296 1 446 . 1 1 68 68 GLU HB2 H 1 2.072 0.03 . 1 . . . . 68 GLU HB1 . 7296 1 447 . 1 1 68 68 GLU HB3 H 1 2.072 0.03 . 1 . . . . 68 GLU HB2 . 7296 1 448 . 1 1 68 68 GLU HG2 H 1 2.344 0.03 . 1 . . . . 68 GLU HG1 . 7296 1 449 . 1 1 68 68 GLU HG3 H 1 2.344 0.03 . 1 . . . . 68 GLU HG2 . 7296 1 450 . 1 1 69 69 GLU H H 1 8.652 0.03 . 1 . . . . 69 GLU HN . 7296 1 451 . 1 1 69 69 GLU HA H 1 4.075 0.03 . 1 . . . . 69 GLU HA . 7296 1 452 . 1 1 69 69 GLU HB2 H 1 1.974 0.03 . 1 . . . . 69 GLU HB1 . 7296 1 453 . 1 1 69 69 GLU HB3 H 1 1.974 0.03 . 1 . . . . 69 GLU HB2 . 7296 1 454 . 1 1 69 69 GLU HG2 H 1 2.14 0.03 . 2 . . . . 69 GLU HG1 . 7296 1 455 . 1 1 69 69 GLU HG3 H 1 2.365 0.03 . 2 . . . . 69 GLU HG2 . 7296 1 456 . 1 1 70 70 GLU H H 1 7.954 0.03 . 1 . . . . 70 GLU HN . 7296 1 457 . 1 1 70 70 GLU HA H 1 3.854 0.03 . 1 . . . . 70 GLU HA . 7296 1 458 . 1 1 70 70 GLU HB2 H 1 2.558 0.03 . 1 . . . . 70 GLU HB1 . 7296 1 459 . 1 1 70 70 GLU HB3 H 1 2.558 0.03 . 1 . . . . 70 GLU HB2 . 7296 1 460 . 1 1 70 70 GLU HG2 H 1 1.765 0.03 . 1 . . . . 70 GLU HG1 . 7296 1 461 . 1 1 70 70 GLU HG3 H 1 1.765 0.03 . 1 . . . . 70 GLU HG2 . 7296 1 462 . 1 1 71 71 ALA H H 1 8.741 0.03 . 1 . . . . 71 ALA HN . 7296 1 463 . 1 1 71 71 ALA HA H 1 4.014 0.03 . 1 . . . . 71 ALA HA . 7296 1 464 . 1 1 71 71 ALA HB1 H 1 1.625 0.03 . 1 . . . . 71 ALA HB1 . 7296 1 465 . 1 1 71 71 ALA HB2 H 1 1.625 0.03 . 1 . . . . 71 ALA HB1 . 7296 1 466 . 1 1 71 71 ALA HB3 H 1 1.625 0.03 . 1 . . . . 71 ALA HB1 . 7296 1 467 . 1 1 72 72 LYS H H 1 7.755 0.03 . 1 . . . . 72 LYS HN . 7296 1 468 . 1 1 72 72 LYS HA H 1 4.186 0.03 . 1 . . . . 72 LYS HA . 7296 1 469 . 1 1 72 72 LYS HB2 H 1 1.943 0.03 . 2 . . . . 72 LYS HB1 . 7296 1 470 . 1 1 72 72 LYS HB3 H 1 2.126 0.03 . 2 . . . . 72 LYS HB2 . 7296 1 471 . 1 1 72 72 LYS HG2 H 1 1.778 0.03 . 4 . . . . 72 LYS HG1 . 7296 1 472 . 1 1 72 72 LYS HG3 H 1 1.778 0.03 . 4 . . . . 72 LYS HG2 . 7296 1 473 . 1 1 72 72 LYS HD2 H 1 1.58 0.03 . 4 . . . . 72 LYS HD1 . 7296 1 474 . 1 1 72 72 LYS HD3 H 1 1.58 0.03 . 4 . . . . 72 LYS HD2 . 7296 1 475 . 1 1 72 72 LYS HE2 H 1 2.972 0.03 . 1 . . . . 72 LYS HE1 . 7296 1 476 . 1 1 72 72 LYS HE3 H 1 2.972 0.03 . 1 . . . . 72 LYS HE2 . 7296 1 477 . 1 1 73 73 ILE H H 1 8.044 0.03 . 1 . . . . 73 ILE HN . 7296 1 478 . 1 1 73 73 ILE HA H 1 3.885 0.03 . 1 . . . . 73 ILE HA . 7296 1 479 . 1 1 73 73 ILE HB H 1 1.941 0.03 . 1 . . . . 73 ILE HB . 7296 1 480 . 1 1 73 73 ILE HG12 H 1 1.184 0.03 . 1 . . . . 73 ILE HG11 . 7296 1 481 . 1 1 73 73 ILE HG13 H 1 1.184 0.03 . 1 . . . . 73 ILE HG12 . 7296 1 482 . 1 1 73 73 ILE HG21 H 1 0.932 0.03 . 1 . . . . 73 ILE HG21 . 7296 1 483 . 1 1 73 73 ILE HG22 H 1 0.932 0.03 . 1 . . . . 73 ILE HG21 . 7296 1 484 . 1 1 73 73 ILE HG23 H 1 0.932 0.03 . 1 . . . . 73 ILE HG21 . 7296 1 485 . 1 1 73 73 ILE HD11 H 1 0.89 0.03 . 1 . . . . 73 ILE HD11 . 7296 1 486 . 1 1 73 73 ILE HD12 H 1 0.89 0.03 . 1 . . . . 73 ILE HD11 . 7296 1 487 . 1 1 73 73 ILE HD13 H 1 0.89 0.03 . 1 . . . . 73 ILE HD11 . 7296 1 488 . 1 1 74 74 LEU H H 1 8.857 0.03 . 1 . . . . 74 LEU HN . 7296 1 489 . 1 1 74 74 LEU HA H 1 4.463 0.03 . 1 . . . . 74 LEU HA . 7296 1 490 . 1 1 74 74 LEU HB2 H 1 2.559 0.03 . 2 . . . . 74 LEU HB1 . 7296 1 491 . 1 1 74 74 LEU HB3 H 1 1.85 0.03 . 2 . . . . 74 LEU HB2 . 7296 1 492 . 1 1 74 74 LEU HG H 1 2.021 0.03 . 1 . . . . 74 LEU HG . 7296 1 493 . 1 1 74 74 LEU HD11 H 1 1.256 0.03 . 2 . . . . 74 LEU HD11 . 7296 1 494 . 1 1 74 74 LEU HD12 H 1 1.256 0.03 . 2 . . . . 74 LEU HD11 . 7296 1 495 . 1 1 74 74 LEU HD13 H 1 1.256 0.03 . 2 . . . . 74 LEU HD11 . 7296 1 496 . 1 1 74 74 LEU HD21 H 1 1.381 0.03 . 2 . . . . 74 LEU HD21 . 7296 1 497 . 1 1 74 74 LEU HD22 H 1 1.381 0.03 . 2 . . . . 74 LEU HD21 . 7296 1 498 . 1 1 74 74 LEU HD23 H 1 1.381 0.03 . 2 . . . . 74 LEU HD21 . 7296 1 499 . 1 1 75 75 ALA H H 1 8.873 0.03 . 1 . . . . 75 ALA HN . 7296 1 500 . 1 1 75 75 ALA HA H 1 4.082 0.03 . 1 . . . . 75 ALA HA . 7296 1 501 . 1 1 75 75 ALA HB1 H 1 1.799 0.03 . 1 . . . . 75 ALA HB1 . 7296 1 502 . 1 1 75 75 ALA HB2 H 1 1.799 0.03 . 1 . . . . 75 ALA HB1 . 7296 1 503 . 1 1 75 75 ALA HB3 H 1 1.799 0.03 . 1 . . . . 75 ALA HB1 . 7296 1 504 . 1 1 76 76 GLU H H 1 8.517 0.03 . 1 . . . . 76 GLU HN . 7296 1 505 . 1 1 76 76 GLU HA H 1 4.051 0.03 . 1 . . . . 76 GLU HA . 7296 1 506 . 1 1 76 76 GLU HB2 H 1 2.261 0.03 . 1 . . . . 76 GLU HB1 . 7296 1 507 . 1 1 76 76 GLU HB3 H 1 2.261 0.03 . 1 . . . . 76 GLU HB2 . 7296 1 508 . 1 1 76 76 GLU HG2 H 1 2.643 0.03 . 1 . . . . 76 GLU HG1 . 7296 1 509 . 1 1 76 76 GLU HG3 H 1 2.643 0.03 . 1 . . . . 76 GLU HG2 . 7296 1 510 . 1 1 77 77 TRP H H 1 8.489 0.03 . 1 . . . . 77 TRP HN . 7296 1 511 . 1 1 77 77 TRP HA H 1 4.432 0.03 . 1 . . . . 77 TRP HA . 7296 1 512 . 1 1 77 77 TRP HB2 H 1 3.412 0.03 . 2 . . . . 77 TRP HB1 . 7296 1 513 . 1 1 77 77 TRP HB3 H 1 3.812 0.03 . 2 . . . . 77 TRP HB2 . 7296 1 514 . 1 1 77 77 TRP HD1 H 1 7.328 0.03 . 1 . . . . 77 TRP HD1 . 7296 1 515 . 1 1 77 77 TRP HE1 H 1 10.327 0.03 . 1 . . . . 77 TRP HE1 . 7296 1 516 . 1 1 77 77 TRP HE3 H 1 7.648 0.03 . 1 . . . . 77 TRP HE3 . 7296 1 517 . 1 1 77 77 TRP HZ2 H 1 7.03 0.03 . 1 . . . . 77 TRP HZ2 . 7296 1 518 . 1 1 77 77 TRP HZ3 H 1 6.182 0.03 . 1 . . . . 77 TRP HZ3 . 7296 1 519 . 1 1 77 77 TRP HH2 H 1 5.643 0.03 . 1 . . . . 77 TRP HH2 . 7296 1 520 . 1 1 78 78 VAL H H 1 9.225 0.03 . 1 . . . . 78 VAL HN . 7296 1 521 . 1 1 78 78 VAL HA H 1 2.732 0.03 . 1 . . . . 78 VAL HA . 7296 1 522 . 1 1 78 78 VAL HB H 1 2.524 0.03 . 1 . . . . 78 VAL HB . 7296 1 523 . 1 1 78 78 VAL HG11 H 1 1.478 0.03 . 2 . . . . 78 VAL HG11 . 7296 1 524 . 1 1 78 78 VAL HG12 H 1 1.478 0.03 . 2 . . . . 78 VAL HG11 . 7296 1 525 . 1 1 78 78 VAL HG13 H 1 1.478 0.03 . 2 . . . . 78 VAL HG11 . 7296 1 526 . 1 1 78 78 VAL HG21 H 1 0.893 0.03 . 2 . . . . 78 VAL HG21 . 7296 1 527 . 1 1 78 78 VAL HG22 H 1 0.893 0.03 . 2 . . . . 78 VAL HG21 . 7296 1 528 . 1 1 78 78 VAL HG23 H 1 0.893 0.03 . 2 . . . . 78 VAL HG21 . 7296 1 529 . 1 1 79 79 LEU H H 1 7.776 0.03 . 1 . . . . 79 LEU HN . 7296 1 530 . 1 1 79 79 LEU HA H 1 3.846 0.03 . 1 . . . . 79 LEU HA . 7296 1 531 . 1 1 79 79 LEU HB2 H 1 1.6 0.03 . 2 . . . . 79 LEU HB1 . 7296 1 532 . 1 1 79 79 LEU HB3 H 1 1.955 0.03 . 2 . . . . 79 LEU HB2 . 7296 1 533 . 1 1 79 79 LEU HG H 1 1.955 0.03 . 1 . . . . 79 LEU HG . 7296 1 534 . 1 1 79 79 LEU HD11 H 1 0.902 0.03 . 2 . . . . 79 LEU HD11 . 7296 1 535 . 1 1 79 79 LEU HD12 H 1 0.902 0.03 . 2 . . . . 79 LEU HD11 . 7296 1 536 . 1 1 79 79 LEU HD13 H 1 0.902 0.03 . 2 . . . . 79 LEU HD11 . 7296 1 537 . 1 1 79 79 LEU HD21 H 1 0.943 0.03 . 2 . . . . 79 LEU HD21 . 7296 1 538 . 1 1 79 79 LEU HD22 H 1 0.943 0.03 . 2 . . . . 79 LEU HD21 . 7296 1 539 . 1 1 79 79 LEU HD23 H 1 0.943 0.03 . 2 . . . . 79 LEU HD21 . 7296 1 540 . 1 1 80 80 SER H H 1 7.706 0.03 . 1 . . . . 80 SER HN . 7296 1 541 . 1 1 80 80 SER HA H 1 4.417 0.03 . 1 . . . . 80 SER HA . 7296 1 542 . 1 1 80 80 SER HB2 H 1 4.009 0.03 . 2 . . . . 80 SER HB1 . 7296 1 543 . 1 1 80 80 SER HB3 H 1 4.108 0.03 . 2 . . . . 80 SER HB2 . 7296 1 544 . 1 1 81 81 LEU H H 1 7.25 0.03 . 1 . . . . 81 LEU HN . 7296 1 545 . 1 1 81 81 LEU HA H 1 3.97 0.03 . 1 . . . . 81 LEU HA . 7296 1 546 . 1 1 81 81 LEU HB2 H 1 0.875 0.03 . 2 . . . . 81 LEU HB1 . 7296 1 547 . 1 1 81 81 LEU HB3 H 1 1.5 0.03 . 2 . . . . 81 LEU HB2 . 7296 1 548 . 1 1 81 81 LEU HG H 1 1.254 0.03 . 1 . . . . 81 LEU HG . 7296 1 549 . 1 1 81 81 LEU HD11 H 1 0.17 0.03 . 2 . . . . 81 LEU HD11 . 7296 1 550 . 1 1 81 81 LEU HD12 H 1 0.17 0.03 . 2 . . . . 81 LEU HD11 . 7296 1 551 . 1 1 81 81 LEU HD13 H 1 0.17 0.03 . 2 . . . . 81 LEU HD11 . 7296 1 552 . 1 1 81 81 LEU HD21 H 1 -0.167 0.03 . 2 . . . . 81 LEU HD21 . 7296 1 553 . 1 1 81 81 LEU HD22 H 1 -0.167 0.03 . 2 . . . . 81 LEU HD21 . 7296 1 554 . 1 1 81 81 LEU HD23 H 1 -0.167 0.03 . 2 . . . . 81 LEU HD21 . 7296 1 555 . 1 1 82 82 LYS H H 1 7.406 0.03 . 1 . . . . 82 LYS HN . 7296 1 556 . 1 1 82 82 LYS HA H 1 4.049 0.03 . 1 . . . . 82 LYS HA . 7296 1 557 . 1 1 82 82 LYS HB2 H 1 1.677 0.03 . 1 . . . . 82 LYS HB1 . 7296 1 558 . 1 1 82 82 LYS HB3 H 1 1.765 0.03 . 1 . . . . 82 LYS HB2 . 7296 1 559 . 1 1 82 82 LYS HG2 H 1 1.366 0.03 . 4 . . . . 82 LYS HG1 . 7296 1 560 . 1 1 82 82 LYS HG3 H 1 1.366 0.03 . 4 . . . . 82 LYS HG2 . 7296 1 561 . 1 1 82 82 LYS HD2 H 1 1.677 0.03 . 4 . . . . 82 LYS HD1 . 7296 1 562 . 1 1 82 82 LYS HD3 H 1 1.677 0.03 . 4 . . . . 82 LYS HD2 . 7296 1 563 . 1 1 82 82 LYS HE2 H 1 3.007 0.03 . 1 . . . . 82 LYS HE1 . 7296 1 564 . 1 1 82 82 LYS HE3 H 1 3.007 0.03 . 1 . . . . 82 LYS HE2 . 7296 1 565 . 2 2 1 1 HEM HAA1 H 1 3.927 0.03 . 2 . . . . 83 HEC HAA1 . 7296 1 566 . 2 2 1 1 HEM HAA2 H 1 4.436 0.03 . 2 . . . . 83 HEC HAA2 . 7296 1 567 . 2 2 1 1 HEM HAB1 H 1 5.992 0.03 . 1 . . . . 83 HEC HAB1 . 7296 1 568 . 2 2 1 1 HEM HAC1 H 1 6.210 0.03 . 1 . . . . 83 HEC HAC1 . 7296 1 569 . 2 2 1 1 HEM HAD1 H 1 4.242 0.03 . 2 . . . . 83 HEC HAD1 . 7296 1 570 . 2 2 1 1 HEM HAD2 H 1 4.597 0.03 . 2 . . . . 83 HEC HAD2 . 7296 1 571 . 2 2 1 1 HEM HBA1 H 1 2.637 0.03 . 2 . . . . 83 HEC HBA1 . 7296 1 572 . 2 2 1 1 HEM HBA2 H 1 3.231 0.03 . 2 . . . . 83 HEC HBA2 . 7296 1 573 . 2 2 1 1 HEM HBB1 H 1 1.908 0.03 . 1 . . . . 83 HEC HBB1 . 7296 1 574 . 2 2 1 1 HEM HBB2 H 1 1.908 0.03 . 1 . . . . 83 HEC HBB2 . 7296 1 575 . 2 2 1 1 HEM HBB3 H 1 1.908 0.03 . 1 . . . . 83 HEC HBB3 . 7296 1 576 . 2 2 1 1 HEM HBC1 H 1 2.446 0.03 . 1 . . . . 83 HEC HBC1 . 7296 1 577 . 2 2 1 1 HEM HBC2 H 1 2.446 0.03 . 1 . . . . 83 HEC HBC2 . 7296 1 578 . 2 2 1 1 HEM HBC3 H 1 2.446 0.03 . 1 . . . . 83 HEC HBC3 . 7296 1 579 . 2 2 1 1 HEM HBD1 H 1 2.637 0.03 . 2 . . . . 83 HEC HBD1 . 7296 1 580 . 2 2 1 1 HEM HBD2 H 1 3.419 0.03 . 2 . . . . 83 HEC HBD2 . 7296 1 581 . 2 2 1 1 HEM HHA1 H 1 9.277 0.03 . 1 . . . . 83 HEC HHA1 . 7296 1 582 . 2 2 1 1 HEM HHB1 H 1 9.178 0.03 . 1 . . . . 83 HEC HHB1 . 7296 1 583 . 2 2 1 1 HEM HHC1 H 1 9.776 0.03 . 1 . . . . 83 HEC HHC1 . 7296 1 584 . 2 2 1 1 HEM HHD1 H 1 9.311 0.03 . 1 . . . . 83 HEC HHD1 . 7296 1 585 . 2 2 1 1 HEM HMA1 H 1 3.424 0.03 . 1 . . . . 83 HEC HMA1 . 7296 1 586 . 2 2 1 1 HEM HMA2 H 1 3.424 0.03 . 1 . . . . 83 HEC HMA2 . 7296 1 587 . 2 2 1 1 HEM HMA3 H 1 3.424 0.03 . 1 . . . . 83 HEC HMA3 . 7296 1 588 . 2 2 1 1 HEM HMB1 H 1 3.770 0.03 . 1 . . . . 83 HEC HMB1 . 7296 1 589 . 2 2 1 1 HEM HMB2 H 1 3.770 0.03 . 1 . . . . 83 HEC HMB2 . 7296 1 590 . 2 2 1 1 HEM HMB3 H 1 3.770 0.03 . 1 . . . . 83 HEC HMB3 . 7296 1 591 . 2 2 1 1 HEM HMC1 H 1 3.709 0.03 . 1 . . . . 83 HEC HMC1 . 7296 1 592 . 2 2 1 1 HEM HMC2 H 1 3.709 0.03 . 1 . . . . 83 HEC HMC2 . 7296 1 593 . 2 2 1 1 HEM HMC3 H 1 3.709 0.03 . 1 . . . . 83 HEC HMC3 . 7296 1 594 . 2 2 1 1 HEM HMD1 H 1 3.308 0.03 . 1 . . . . 83 HEC HMD1 . 7296 1 595 . 2 2 1 1 HEM HMD2 H 1 3.308 0.03 . 1 . . . . 83 HEC HMD2 . 7296 1 596 . 2 2 1 1 HEM HMD3 H 1 3.308 0.03 . 1 . . . . 83 HEC HMD3 . 7296 1 stop_ save_