data_18391 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18391 _Entry.Title ; Solution structure of the R3H domain from human Smubp-2 in complex with 2'-deoxyguanosine-5'-monophosphate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-12 _Entry.Accession_date 2012-04-12 _Entry.Last_release_date 2012-10-22 _Entry.Original_release_date 2012-10-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Kristaps Jaudzems . . . 18391 2 Dmitry Zhulenkovs . . . 18391 3 Gottfried Otting . . . 18391 4 Edvards Liepinsh . . . 18391 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18391 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 2'-deoxyguanosine-5'-monophosphate . 18391 'DNA Binding Protein' . 18391 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 18391 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 75 18391 '1H chemical shifts' 921 18391 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-10-22 2012-04-12 original author . 18391 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1msz 'Structure of ligand free form' 18391 PDB 2LRR 'BMRB Entry Tracking System' 18391 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18391 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22999958 _Citation.Full_citation . _Citation.Title 'Structural Basis for 5'-End-Specific Recognition of Single-Stranded DNA by the R3H Domain from Human Smubp-2' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue . _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 760 _Citation.Page_last 767 _Citation.Year 2012 _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 Kristaps Jaudzems . . . 18391 1 2 Xinying Jia . . . 18391 1 3 Hiromasa Yagi . . . 18391 1 4 Dmitry Zhulenkovs . . . 18391 1 5 Bim Graham . . . 18391 1 6 Gottfried Otting . . . 18391 1 7 Edvards Liepinsh . . . 18391 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18391 _Assembly.ID 1 _Assembly.Name 'R3H domain from human Smubp-2 in complex with 2'-deoxyguanosine-5'-monophosphate' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Smubp2_R3H 1 $Smubp2_R3H A . yes native no no . . . 18391 1 2 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE 2 $entity_DGP B . yes native no no . . . 18391 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Smubp2_R3H _Entity.Sf_category entity _Entity.Sf_framecode Smubp2_R3H _Entity.Entry_ID 18391 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Smubp2_R3H _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSLNGGSPEGVESQDGVDH FRAMIVEFMASKKMQLEFPP SLNSHDRLRVHQIAEEHGLR HDSSGEGKRRFITVSKRAGS HHHHHH ; _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 no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8359.341 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1MSZ . "Solution Structure Of The R3h Domain From Human Smubp-2" . . . . . 100.00 86 100.00 100.00 1.96e-53 . . . . 18391 1 2 no PDB 2LRR . "Solution Structure Of The R3h Domain From Human Smubp-2 In Complex With 2'-Deoxyguanosine-5'-Monophosphate" . . . . . 100.00 86 100.00 100.00 1.96e-53 . . . . 18391 1 3 no DBJ BAD92039 . "immunoglobulin mu binding protein 2 variant [Homo sapiens]" . . . . . 88.37 629 100.00 100.00 3.68e-43 . . . . 18391 1 4 no DBJ BAG35460 . "unnamed protein product [Homo sapiens]" . . . . . 88.37 993 100.00 100.00 9.27e-43 . . . . 18391 1 5 no GB AAA53082 . "DNA-binding protein [Homo sapiens]" . . . . . 88.37 993 100.00 100.00 9.46e-43 . . . . 18391 1 6 no GB AAA58611 . "glial factor-1, partial [Homo sapiens]" . . . . . 88.37 376 100.00 100.00 4.11e-44 . . . . 18391 1 7 no GB AAA70430 . "DNA helicase [Homo sapiens]" . . . . . 88.37 993 100.00 100.00 9.27e-43 . . . . 18391 1 8 no GB AAH00290 . "IGHMBP2 protein, partial [Homo sapiens]" . . . . . 88.37 868 100.00 100.00 6.82e-43 . . . . 18391 1 9 no GB AAH25299 . "IGHMBP2 protein, partial [Homo sapiens]" . . . . . 88.37 868 100.00 100.00 6.82e-43 . . . . 18391 1 10 no REF NP_002171 . "DNA-binding protein SMUBP-2 [Homo sapiens]" . . . . . 88.37 993 100.00 100.00 9.27e-43 . . . . 18391 1 11 no REF XP_002821469 . "PREDICTED: DNA-binding protein SMUBP-2, partial [Pongo abelii]" . . . . . 88.37 780 98.68 98.68 7.77e-42 . . . . 18391 1 12 no REF XP_003274011 . "PREDICTED: DNA-binding protein SMUBP-2 [Nomascus leucogenys]" . . . . . 88.37 1002 100.00 100.00 1.11e-42 . . . . 18391 1 13 no REF XP_003828806 . "PREDICTED: DNA-binding protein SMUBP-2 [Pan paniscus]" . . . . . 88.37 1074 100.00 100.00 1.17e-42 . . . . 18391 1 14 no REF XP_004051731 . "PREDICTED: DNA-binding protein SMUBP-2 [Gorilla gorilla gorilla]" . . . . . 88.37 997 98.68 100.00 3.63e-42 . . . . 18391 1 15 no SP P38935 . "RecName: Full=DNA-binding protein SMUBP-2; AltName: Full=ATP-dependent helicase IGHMBP2; AltName: Full=Glial factor 1; Short=GF" . . . . . 88.37 993 100.00 100.00 9.27e-43 . . . . 18391 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 1 709 MET . 18391 1 2 710 GLY . 18391 1 3 711 SER . 18391 1 4 712 LEU . 18391 1 5 713 ASN . 18391 1 6 714 GLY . 18391 1 7 715 GLY . 18391 1 8 716 SER . 18391 1 9 717 PRO . 18391 1 10 718 GLU . 18391 1 11 719 GLY . 18391 1 12 720 VAL . 18391 1 13 721 GLU . 18391 1 14 722 SER . 18391 1 15 723 GLN . 18391 1 16 724 ASP . 18391 1 17 725 GLY . 18391 1 18 726 VAL . 18391 1 19 727 ASP . 18391 1 20 728 HIS . 18391 1 21 729 PHE . 18391 1 22 730 ARG . 18391 1 23 731 ALA . 18391 1 24 732 MET . 18391 1 25 733 ILE . 18391 1 26 734 VAL . 18391 1 27 735 GLU . 18391 1 28 736 PHE . 18391 1 29 737 MET . 18391 1 30 738 ALA . 18391 1 31 739 SER . 18391 1 32 740 LYS . 18391 1 33 741 LYS . 18391 1 34 742 MET . 18391 1 35 743 GLN . 18391 1 36 744 LEU . 18391 1 37 745 GLU . 18391 1 38 746 PHE . 18391 1 39 747 PRO . 18391 1 40 748 PRO . 18391 1 41 749 SER . 18391 1 42 750 LEU . 18391 1 43 751 ASN . 18391 1 44 752 SER . 18391 1 45 753 HIS . 18391 1 46 754 ASP . 18391 1 47 755 ARG . 18391 1 48 756 LEU . 18391 1 49 757 ARG . 18391 1 50 758 VAL . 18391 1 51 759 HIS . 18391 1 52 760 GLN . 18391 1 53 761 ILE . 18391 1 54 762 ALA . 18391 1 55 763 GLU . 18391 1 56 764 GLU . 18391 1 57 765 HIS . 18391 1 58 766 GLY . 18391 1 59 767 LEU . 18391 1 60 768 ARG . 18391 1 61 769 HIS . 18391 1 62 770 ASP . 18391 1 63 771 SER . 18391 1 64 772 SER . 18391 1 65 773 GLY . 18391 1 66 774 GLU . 18391 1 67 775 GLY . 18391 1 68 776 LYS . 18391 1 69 777 ARG . 18391 1 70 778 ARG . 18391 1 71 779 PHE . 18391 1 72 780 ILE . 18391 1 73 781 THR . 18391 1 74 782 VAL . 18391 1 75 783 SER . 18391 1 76 784 LYS . 18391 1 77 785 ARG . 18391 1 78 786 ALA . 18391 1 79 787 GLY . 18391 1 80 788 SER . 18391 1 81 789 HIS . 18391 1 82 790 HIS . 18391 1 83 791 HIS . 18391 1 84 792 HIS . 18391 1 85 793 HIS . 18391 1 86 794 HIS . 18391 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18391 1 . GLY 2 2 18391 1 . SER 3 3 18391 1 . LEU 4 4 18391 1 . ASN 5 5 18391 1 . GLY 6 6 18391 1 . GLY 7 7 18391 1 . SER 8 8 18391 1 . PRO 9 9 18391 1 . GLU 10 10 18391 1 . GLY 11 11 18391 1 . VAL 12 12 18391 1 . GLU 13 13 18391 1 . SER 14 14 18391 1 . GLN 15 15 18391 1 . ASP 16 16 18391 1 . GLY 17 17 18391 1 . VAL 18 18 18391 1 . ASP 19 19 18391 1 . HIS 20 20 18391 1 . PHE 21 21 18391 1 . ARG 22 22 18391 1 . ALA 23 23 18391 1 . MET 24 24 18391 1 . ILE 25 25 18391 1 . VAL 26 26 18391 1 . GLU 27 27 18391 1 . PHE 28 28 18391 1 . MET 29 29 18391 1 . ALA 30 30 18391 1 . SER 31 31 18391 1 . LYS 32 32 18391 1 . LYS 33 33 18391 1 . MET 34 34 18391 1 . GLN 35 35 18391 1 . LEU 36 36 18391 1 . GLU 37 37 18391 1 . PHE 38 38 18391 1 . PRO 39 39 18391 1 . PRO 40 40 18391 1 . SER 41 41 18391 1 . LEU 42 42 18391 1 . ASN 43 43 18391 1 . SER 44 44 18391 1 . HIS 45 45 18391 1 . ASP 46 46 18391 1 . ARG 47 47 18391 1 . LEU 48 48 18391 1 . ARG 49 49 18391 1 . VAL 50 50 18391 1 . HIS 51 51 18391 1 . GLN 52 52 18391 1 . ILE 53 53 18391 1 . ALA 54 54 18391 1 . GLU 55 55 18391 1 . GLU 56 56 18391 1 . HIS 57 57 18391 1 . GLY 58 58 18391 1 . LEU 59 59 18391 1 . ARG 60 60 18391 1 . HIS 61 61 18391 1 . ASP 62 62 18391 1 . SER 63 63 18391 1 . SER 64 64 18391 1 . GLY 65 65 18391 1 . GLU 66 66 18391 1 . GLY 67 67 18391 1 . LYS 68 68 18391 1 . ARG 69 69 18391 1 . ARG 70 70 18391 1 . PHE 71 71 18391 1 . ILE 72 72 18391 1 . THR 73 73 18391 1 . VAL 74 74 18391 1 . SER 75 75 18391 1 . LYS 76 76 18391 1 . ARG 77 77 18391 1 . ALA 78 78 18391 1 . GLY 79 79 18391 1 . SER 80 80 18391 1 . HIS 81 81 18391 1 . HIS 82 82 18391 1 . HIS 83 83 18391 1 . HIS 84 84 18391 1 . HIS 85 85 18391 1 . HIS 86 86 18391 1 stop_ save_ save_entity_DGP _Entity.Sf_category entity _Entity.Sf_framecode entity_DGP _Entity.Entry_ID 18391 _Entity.ID 2 _Entity.BMRB_code DGP _Entity.Name 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DGP _Entity.Nonpolymer_comp_label $chem_comp_DGP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 347.221 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE BMRB 18391 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE BMRB 18391 2 DGP 'Three letter code' 18391 2 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 1 DGP $chem_comp_DGP 18391 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 DGP C1' 18391 2 2 1 DGP C2 18391 2 3 1 DGP C2' 18391 2 4 1 DGP C3' 18391 2 5 1 DGP C4 18391 2 6 1 DGP C4' 18391 2 7 1 DGP C5 18391 2 8 1 DGP C5' 18391 2 9 1 DGP C6 18391 2 10 1 DGP C8 18391 2 11 1 DGP H1' 18391 2 12 1 DGP H2' 18391 2 13 1 DGP H2'' 18391 2 14 1 DGP H3' 18391 2 15 1 DGP H4' 18391 2 16 1 DGP H5' 18391 2 17 1 DGP H5'' 18391 2 18 1 DGP H8 18391 2 19 1 DGP HN1 18391 2 20 1 DGP HN21 18391 2 21 1 DGP HN22 18391 2 22 1 DGP HO3' 18391 2 23 1 DGP HOP2 18391 2 24 1 DGP HOP3 18391 2 25 1 DGP N1 18391 2 26 1 DGP N2 18391 2 27 1 DGP N3 18391 2 28 1 DGP N7 18391 2 29 1 DGP N9 18391 2 30 1 DGP O3' 18391 2 31 1 DGP O4' 18391 2 32 1 DGP O5' 18391 2 33 1 DGP O6 18391 2 34 1 DGP OP1 18391 2 35 1 DGP OP2 18391 2 36 1 DGP OP3 18391 2 37 1 DGP P 18391 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 18391 _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 $Smubp2_R3H . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . smubp-2 . . . . 18391 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 18391 _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 $Smubp2_R3H . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli M15 . . . . . . . . . . . . . . . pQE60 . . . . . . 18391 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DGP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGP _Chem_comp.Entry_ID 18391 _Chem_comp.ID DGP _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code DGP _Chem_comp.PDB_code DGP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DCG _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DGP _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 _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 DG _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 yes _Chem_comp.Formula 'C10 H14 N5 O7 P' _Chem_comp.Formula_weight 347.221 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 18391 DGP c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18391 DGP InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 InChI InChI 1.03 18391 DGP LTFMZDNNPPEQNG-KVQBGUIXSA-N InChIKey InChI 1.03 18391 DGP NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.370 18391 DGP NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.370 18391 DGP O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O SMILES ACDLabs 12.01 18391 DGP 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 '2'-deoxy-5'-guanylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 18391 DGP '[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 18391 DGP 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 P P P P . P . . N 0 . . . 1 no no . . . . 47.712 . 3.277 . 6.013 . -5.025 -0.790 0.346 1 . 18391 DGP OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 48.568 . 2.714 . 7.146 . -6.036 0.152 -0.184 2 . 18391 DGP OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 46.675 . 2.318 . 5.637 . -5.526 -1.375 1.760 3 . 18391 DGP OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 47.145 . 4.706 . 6.410 . -4.821 -2.001 -0.695 4 . 18391 DGP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 48.694 . 3.629 . 4.865 . -3.627 -0.017 0.550 5 . 18391 DGP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 50.013 . 4.115 . 4.980 . -2.976 0.703 -0.498 6 . 18391 DGP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 50.720 . 3.618 . 3.739 . -1.678 1.314 0.033 7 . 18391 DGP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 51.973 . 4.220 . 3.532 . -0.730 0.278 0.372 8 . 18391 DGP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 50.750 . 2.213 . 3.301 . -0.955 2.114 -1.081 9 . 18391 DGP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 50.023 . 1.972 . 2.080 . -1.444 3.455 -1.145 10 . 18391 DGP C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 52.232 . 1.935 . 3.101 . 0.516 2.084 -0.600 11 . 18391 DGP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 52.787 . 3.365 . 2.795 . 0.573 0.883 0.365 12 . 18391 DGP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 54.239 . 3.510 . 2.987 . 1.569 -0.084 -0.103 13 . 18391 DGP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 55.117 . 3.925 . 1.994 . 1.328 -1.176 -0.886 14 . 18391 DGP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 56.359 . 3.867 . 2.330 . 2.440 -1.813 -1.109 15 . 18391 DGP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 56.337 . 3.298 . 3.602 . 3.457 -1.171 -0.485 16 . 18391 DGP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 57.429 . 3.015 . 4.485 . 4.850 -1.400 -0.380 17 . 18391 DGP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 58.624 . 3.119 . 4.261 . 5.369 -2.356 -0.930 18 . 18391 DGP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 56.961 . 2.523 . 5.697 . 5.590 -0.532 0.345 19 . 18391 DGP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 55.631 . 2.328 . 6.020 . 4.999 0.534 0.955 20 . 18391 DGP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 55.416 . 1.806 . 7.211 . 5.776 1.399 1.684 21 . 18391 DGP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 54.611 . 2.605 . 5.221 . 3.707 0.758 0.865 22 . 18391 DGP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 55.044 . 3.089 . 4.011 . 2.911 -0.056 0.161 23 . 18391 DGP HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 46.750 . 1.541 . 6.178 . -6.364 -1.854 1.712 24 . 18391 DGP HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 47.449 . 4.937 . 7.280 . -4.171 -2.658 -0.411 25 . 18391 DGP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 50.026 . 5.214 . 5.028 . -2.749 0.024 -1.319 26 . 18391 DGP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 50.497 . 3.731 . 5.890 . -3.632 1.498 -0.855 27 . 18391 DGP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 49.925 . 3.971 . 3.066 . -1.878 1.949 0.896 28 . 18391 DGP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 50.263 . 1.558 . 4.039 . -1.059 1.618 -2.046 29 . 18391 DGP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 50.081 . 1.051 . 1.853 . -1.022 3.995 -1.827 30 . 18391 DGP H2' H2' H2' H2'1 . H . . N 0 . . . 1 no no . . . . 52.695 . 1.494 . 3.996 . 1.190 1.929 -1.442 31 . 18391 DGP H2'' H2'' H2'' H2'2 . H . . N 0 . . . 0 no no . . . . 52.414 . 1.234 . 2.273 . 0.765 3.007 -0.075 32 . 18391 DGP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 52.728 . 3.617 . 1.726 . 0.829 1.225 1.368 33 . 18391 DGP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 54.787 . 4.267 . 1.024 . 0.359 -1.467 -1.263 34 . 18391 DGP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 57.641 . 2.291 . 6.392 . 6.546 -0.668 0.431 35 . 18391 DGP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 54.481 . 1.618 . 7.513 . 6.731 1.248 1.759 36 . 18391 DGP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 56.187 . 1.598 . 7.812 . 5.370 2.162 2.124 37 . 18391 DGP 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 P OP1 no N 1 . 18391 DGP 2 . SING P OP2 no N 2 . 18391 DGP 3 . SING P OP3 no N 3 . 18391 DGP 4 . SING P O5' no N 4 . 18391 DGP 5 . SING OP2 HOP2 no N 5 . 18391 DGP 6 . SING OP3 HOP3 no N 6 . 18391 DGP 7 . SING O5' C5' no N 7 . 18391 DGP 8 . SING C5' C4' no N 8 . 18391 DGP 9 . SING C5' H5' no N 9 . 18391 DGP 10 . SING C5' H5'' no N 10 . 18391 DGP 11 . SING C4' O4' no N 11 . 18391 DGP 12 . SING C4' C3' no N 12 . 18391 DGP 13 . SING C4' H4' no N 13 . 18391 DGP 14 . SING O4' C1' no N 14 . 18391 DGP 15 . SING C3' O3' no N 15 . 18391 DGP 16 . SING C3' C2' no N 16 . 18391 DGP 17 . SING C3' H3' no N 17 . 18391 DGP 18 . SING O3' HO3' no N 18 . 18391 DGP 19 . SING C2' C1' no N 19 . 18391 DGP 20 . SING C2' H2' no N 20 . 18391 DGP 21 . SING C2' H2'' no N 21 . 18391 DGP 22 . SING C1' N9 no N 22 . 18391 DGP 23 . SING C1' H1' no N 23 . 18391 DGP 24 . SING N9 C8 yes N 24 . 18391 DGP 25 . SING N9 C4 yes N 25 . 18391 DGP 26 . DOUB C8 N7 yes N 26 . 18391 DGP 27 . SING C8 H8 no N 27 . 18391 DGP 28 . SING N7 C5 yes N 28 . 18391 DGP 29 . SING C5 C6 no N 29 . 18391 DGP 30 . DOUB C5 C4 yes N 30 . 18391 DGP 31 . DOUB C6 O6 no N 31 . 18391 DGP 32 . SING C6 N1 no N 32 . 18391 DGP 33 . SING N1 C2 no N 33 . 18391 DGP 34 . SING N1 HN1 no N 34 . 18391 DGP 35 . SING C2 N2 no N 35 . 18391 DGP 36 . DOUB C2 N3 no N 36 . 18391 DGP 37 . SING N2 HN21 no N 37 . 18391 DGP 38 . SING N2 HN22 no N 38 . 18391 DGP 39 . SING N3 C4 no N 39 . 18391 DGP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18391 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Smubp2_R3H '[U-99% 15N]' . . 1 $Smubp2_R3H . . 0.9 . . mM 0.1 . . . 18391 1 2 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE 'natural abundance' . . 2 $entity_DGP . . 5.5 . . mM 0.1 . . . 18391 1 3 D2O '[U-100% 2H]' . . . . . . 5 . . % 0.1 . . . 18391 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM 1 . . . 18391 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 18391 1 6 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % 0.005 . . . 18391 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18391 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18391 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 0.02 M 18391 1 pH 6.3 0.1 pH 18391 1 pressure 1 . atm 18391 1 temperature 298 0.2 K 18391 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18391 _Software.ID 1 _Software.Name VNMRJ _Software.Version 2.1b _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18391 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18391 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18391 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18391 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18391 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18391 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18391 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18391 3 'peak picking' 18391 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18391 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18391 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18391 4 'structure solution' 18391 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18391 _Software.ID 5 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18391 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18391 5 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 18391 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18391 _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 Varian INOVA . 600 . . . 18391 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 18391 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18391 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18391 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18391 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18391 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18391 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18391 _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 water protons . . . . ppm 4.77 internal direct 1 . . . . . . . . . 18391 1 N 15 water protons . . . . ppm 4.77 internal indirect 0.101329118 . . . . . . . . . 18391 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18391 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 'Assignments from 2D spectra' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' . . . 18391 1 3 '2D 1H-1H NOESY' . . . 18391 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 10 10 GLU HA H 1 4.245 0.020 . 1 . . . A 718 GLU HA . 18391 1 2 . 1 1 11 11 GLY H H 1 8.382 0.020 . 1 . . . A 719 GLY H . 18391 1 3 . 1 1 11 11 GLY HA2 H 1 3.950 0.020 . 1 . . . A 719 GLY HA2 . 18391 1 4 . 1 1 11 11 GLY HA3 H 1 3.950 0.020 . 1 . . . A 719 GLY HA3 . 18391 1 5 . 1 1 12 12 VAL H H 1 7.911 0.020 . 1 . . . A 720 VAL H . 18391 1 6 . 1 1 12 12 VAL HA H 1 4.116 0.020 . 1 . . . A 720 VAL HA . 18391 1 7 . 1 1 12 12 VAL HB H 1 2.064 0.020 . 1 . . . A 720 VAL HB . 18391 1 8 . 1 1 12 12 VAL HG11 H 1 0.886 0.020 . 1 . . . A 720 VAL HG11 . 18391 1 9 . 1 1 12 12 VAL HG12 H 1 0.886 0.020 . 1 . . . A 720 VAL HG12 . 18391 1 10 . 1 1 12 12 VAL HG13 H 1 0.886 0.020 . 1 . . . A 720 VAL HG13 . 18391 1 11 . 1 1 12 12 VAL HG21 H 1 0.886 0.020 . 1 . . . A 720 VAL HG21 . 18391 1 12 . 1 1 12 12 VAL HG22 H 1 0.886 0.020 . 1 . . . A 720 VAL HG22 . 18391 1 13 . 1 1 12 12 VAL HG23 H 1 0.886 0.020 . 1 . . . A 720 VAL HG23 . 18391 1 14 . 1 1 13 13 GLU H H 1 8.593 0.020 . 1 . . . A 721 GLU H . 18391 1 15 . 1 1 13 13 GLU HA H 1 4.292 0.020 . 1 . . . A 721 GLU HA . 18391 1 16 . 1 1 13 13 GLU HB2 H 1 1.913 0.020 . 2 . . . A 721 GLU HB2 . 18391 1 17 . 1 1 13 13 GLU HB3 H 1 2.046 0.020 . 2 . . . A 721 GLU HB3 . 18391 1 18 . 1 1 13 13 GLU HG2 H 1 2.260 0.020 . 1 . . . A 721 GLU HG2 . 18391 1 19 . 1 1 13 13 GLU HG3 H 1 2.260 0.020 . 1 . . . A 721 GLU HG3 . 18391 1 20 . 1 1 14 14 SER H H 1 8.368 0.020 . 1 . . . A 722 SER H . 18391 1 21 . 1 1 14 14 SER HA H 1 4.420 0.020 . 1 . . . A 722 SER HA . 18391 1 22 . 1 1 14 14 SER HB2 H 1 3.883 0.020 . 1 . . . A 722 SER HB2 . 18391 1 23 . 1 1 14 14 SER HB3 H 1 3.883 0.020 . 1 . . . A 722 SER HB3 . 18391 1 24 . 1 1 15 15 GLN H H 1 8.493 0.020 . 1 . . . A 723 GLN H . 18391 1 25 . 1 1 15 15 GLN HA H 1 4.333 0.020 . 1 . . . A 723 GLN HA . 18391 1 26 . 1 1 15 15 GLN HB2 H 1 1.947 0.020 . 2 . . . A 723 GLN HB2 . 18391 1 27 . 1 1 15 15 GLN HB3 H 1 2.112 0.020 . 2 . . . A 723 GLN HB3 . 18391 1 28 . 1 1 15 15 GLN HG2 H 1 2.332 0.020 . 1 . . . A 723 GLN HG2 . 18391 1 29 . 1 1 15 15 GLN HG3 H 1 2.332 0.020 . 1 . . . A 723 GLN HG3 . 18391 1 30 . 1 1 15 15 GLN HE21 H 1 7.535 0.020 . 1 . . . A 723 GLN HE21 . 18391 1 31 . 1 1 15 15 GLN HE22 H 1 6.822 0.020 . 1 . . . A 723 GLN HE22 . 18391 1 32 . 1 1 16 16 ASP H H 1 8.320 0.020 . 1 . . . A 724 ASP H . 18391 1 33 . 1 1 16 16 ASP HA H 1 4.550 0.020 . 1 . . . A 724 ASP HA . 18391 1 34 . 1 1 16 16 ASP HB2 H 1 2.651 0.020 . 1 . . . A 724 ASP HB2 . 18391 1 35 . 1 1 16 16 ASP HB3 H 1 2.651 0.020 . 1 . . . A 724 ASP HB3 . 18391 1 36 . 1 1 17 17 GLY H H 1 8.355 0.020 . 1 . . . A 725 GLY H . 18391 1 37 . 1 1 17 17 GLY HA2 H 1 3.897 0.020 . 1 . . . A 725 GLY HA2 . 18391 1 38 . 1 1 17 17 GLY HA3 H 1 3.897 0.020 . 1 . . . A 725 GLY HA3 . 18391 1 39 . 1 1 18 18 VAL H H 1 7.956 0.020 . 1 . . . A 726 VAL H . 18391 1 40 . 1 1 18 18 VAL HA H 1 3.890 0.020 . 1 . . . A 726 VAL HA . 18391 1 41 . 1 1 18 18 VAL HB H 1 2.024 0.020 . 1 . . . A 726 VAL HB . 18391 1 42 . 1 1 18 18 VAL HG11 H 1 0.842 0.020 . 2 . . . A 726 VAL HG11 . 18391 1 43 . 1 1 18 18 VAL HG12 H 1 0.842 0.020 . 2 . . . A 726 VAL HG12 . 18391 1 44 . 1 1 18 18 VAL HG13 H 1 0.842 0.020 . 2 . . . A 726 VAL HG13 . 18391 1 45 . 1 1 18 18 VAL HG21 H 1 0.921 0.020 . 2 . . . A 726 VAL HG21 . 18391 1 46 . 1 1 18 18 VAL HG22 H 1 0.921 0.020 . 2 . . . A 726 VAL HG22 . 18391 1 47 . 1 1 18 18 VAL HG23 H 1 0.921 0.020 . 2 . . . A 726 VAL HG23 . 18391 1 48 . 1 1 19 19 ASP H H 1 8.392 0.020 . 1 . . . A 727 ASP H . 18391 1 49 . 1 1 19 19 ASP HA H 1 4.523 0.020 . 1 . . . A 727 ASP HA . 18391 1 50 . 1 1 19 19 ASP HB2 H 1 2.570 0.020 . 2 . . . A 727 ASP HB2 . 18391 1 51 . 1 1 19 19 ASP HB3 H 1 2.759 0.020 . 2 . . . A 727 ASP HB3 . 18391 1 52 . 1 1 20 20 HIS HA H 1 4.383 0.020 . 1 . . . A 728 HIS HA . 18391 1 53 . 1 1 20 20 HIS HB2 H 1 2.917 0.020 . 1 . . . A 728 HIS HB2 . 18391 1 54 . 1 1 20 20 HIS HB3 H 1 2.917 0.020 . 1 . . . A 728 HIS HB3 . 18391 1 55 . 1 1 20 20 HIS HD2 H 1 6.622 0.020 . 1 . . . A 728 HIS HD2 . 18391 1 56 . 1 1 20 20 HIS HE1 H 1 7.765 0.020 . 1 . . . A 728 HIS HE1 . 18391 1 57 . 1 1 21 21 PHE H H 1 7.840 0.020 . 1 . . . A 729 PHE H . 18391 1 58 . 1 1 21 21 PHE HA H 1 4.598 0.020 . 1 . . . A 729 PHE HA . 18391 1 59 . 1 1 21 21 PHE HB2 H 1 2.916 0.020 . 1 . . . A 729 PHE HB2 . 18391 1 60 . 1 1 21 21 PHE HB3 H 1 2.916 0.020 . 1 . . . A 729 PHE HB3 . 18391 1 61 . 1 1 21 21 PHE HD1 H 1 7.122 0.020 . 1 . . . A 729 PHE HD1 . 18391 1 62 . 1 1 21 21 PHE HD2 H 1 7.122 0.020 . 1 . . . A 729 PHE HD2 . 18391 1 63 . 1 1 21 21 PHE HE1 H 1 7.379 0.020 . 1 . . . A 729 PHE HE1 . 18391 1 64 . 1 1 21 21 PHE HE2 H 1 7.379 0.020 . 1 . . . A 729 PHE HE2 . 18391 1 65 . 1 1 21 21 PHE HZ H 1 7.209 0.020 . 1 . . . A 729 PHE HZ . 18391 1 66 . 1 1 22 22 ARG H H 1 8.280 0.020 . 1 . . . A 730 ARG H . 18391 1 67 . 1 1 22 22 ARG HA H 1 3.839 0.020 . 1 . . . A 730 ARG HA . 18391 1 68 . 1 1 22 22 ARG HB2 H 1 1.905 0.020 . 1 . . . A 730 ARG HB2 . 18391 1 69 . 1 1 22 22 ARG HB3 H 1 1.905 0.020 . 1 . . . A 730 ARG HB3 . 18391 1 70 . 1 1 22 22 ARG HG2 H 1 1.618 0.020 . 1 . . . A 730 ARG HG2 . 18391 1 71 . 1 1 22 22 ARG HG3 H 1 1.618 0.020 . 1 . . . A 730 ARG HG3 . 18391 1 72 . 1 1 22 22 ARG HD2 H 1 3.217 0.020 . 2 . . . A 730 ARG HD2 . 18391 1 73 . 1 1 22 22 ARG HD3 H 1 3.388 0.020 . 2 . . . A 730 ARG HD3 . 18391 1 74 . 1 1 23 23 ALA H H 1 7.993 0.020 . 1 . . . A 731 ALA H . 18391 1 75 . 1 1 23 23 ALA HA H 1 4.059 0.020 . 1 . . . A 731 ALA HA . 18391 1 76 . 1 1 23 23 ALA HB1 H 1 1.474 0.020 . 1 . . . A 731 ALA HB1 . 18391 1 77 . 1 1 23 23 ALA HB2 H 1 1.474 0.020 . 1 . . . A 731 ALA HB2 . 18391 1 78 . 1 1 23 23 ALA HB3 H 1 1.474 0.020 . 1 . . . A 731 ALA HB3 . 18391 1 79 . 1 1 24 24 MET H H 1 8.044 0.020 . 1 . . . A 732 MET H . 18391 1 80 . 1 1 24 24 MET HA H 1 4.079 0.020 . 1 . . . A 732 MET HA . 18391 1 81 . 1 1 24 24 MET HB2 H 1 2.010 0.020 . 2 . . . A 732 MET HB2 . 18391 1 82 . 1 1 24 24 MET HB3 H 1 2.352 0.020 . 2 . . . A 732 MET HB3 . 18391 1 83 . 1 1 24 24 MET HG2 H 1 2.462 0.020 . 2 . . . A 732 MET HG2 . 18391 1 84 . 1 1 24 24 MET HG3 H 1 2.623 0.020 . 2 . . . A 732 MET HG3 . 18391 1 85 . 1 1 24 24 MET HE1 H 1 1.802 0.020 . 1 . . . A 732 MET HE1 . 18391 1 86 . 1 1 24 24 MET HE2 H 1 1.802 0.020 . 1 . . . A 732 MET HE2 . 18391 1 87 . 1 1 24 24 MET HE3 H 1 1.802 0.020 . 1 . . . A 732 MET HE3 . 18391 1 88 . 1 1 25 25 ILE H H 1 8.043 0.020 . 1 . . . A 733 ILE H . 18391 1 89 . 1 1 25 25 ILE HA H 1 3.736 0.020 . 1 . . . A 733 ILE HA . 18391 1 90 . 1 1 25 25 ILE HB H 1 1.998 0.020 . 1 . . . A 733 ILE HB . 18391 1 91 . 1 1 25 25 ILE HG12 H 1 1.146 0.020 . 2 . . . A 733 ILE HG12 . 18391 1 92 . 1 1 25 25 ILE HG13 H 1 1.872 0.020 . 2 . . . A 733 ILE HG13 . 18391 1 93 . 1 1 25 25 ILE HG21 H 1 0.597 0.020 . 1 . . . A 733 ILE HG21 . 18391 1 94 . 1 1 25 25 ILE HG22 H 1 0.597 0.020 . 1 . . . A 733 ILE HG22 . 18391 1 95 . 1 1 25 25 ILE HG23 H 1 0.597 0.020 . 1 . . . A 733 ILE HG23 . 18391 1 96 . 1 1 25 25 ILE HD11 H 1 0.819 0.020 . 1 . . . A 733 ILE HD11 . 18391 1 97 . 1 1 25 25 ILE HD12 H 1 0.819 0.020 . 1 . . . A 733 ILE HD12 . 18391 1 98 . 1 1 25 25 ILE HD13 H 1 0.819 0.020 . 1 . . . A 733 ILE HD13 . 18391 1 99 . 1 1 26 26 VAL H H 1 8.786 0.020 . 1 . . . A 734 VAL H . 18391 1 100 . 1 1 26 26 VAL HA H 1 3.517 0.020 . 1 . . . A 734 VAL HA . 18391 1 101 . 1 1 26 26 VAL HB H 1 2.098 0.020 . 1 . . . A 734 VAL HB . 18391 1 102 . 1 1 26 26 VAL HG11 H 1 0.915 0.020 . 2 . . . A 734 VAL HG11 . 18391 1 103 . 1 1 26 26 VAL HG12 H 1 0.915 0.020 . 2 . . . A 734 VAL HG12 . 18391 1 104 . 1 1 26 26 VAL HG13 H 1 0.915 0.020 . 2 . . . A 734 VAL HG13 . 18391 1 105 . 1 1 26 26 VAL HG21 H 1 0.995 0.020 . 2 . . . A 734 VAL HG21 . 18391 1 106 . 1 1 26 26 VAL HG22 H 1 0.995 0.020 . 2 . . . A 734 VAL HG22 . 18391 1 107 . 1 1 26 26 VAL HG23 H 1 0.995 0.020 . 2 . . . A 734 VAL HG23 . 18391 1 108 . 1 1 27 27 GLU H H 1 8.027 0.020 . 1 . . . A 735 GLU H . 18391 1 109 . 1 1 27 27 GLU HA H 1 4.061 0.020 . 1 . . . A 735 GLU HA . 18391 1 110 . 1 1 27 27 GLU HB2 H 1 2.085 0.020 . 1 . . . A 735 GLU HB2 . 18391 1 111 . 1 1 27 27 GLU HB3 H 1 2.085 0.020 . 1 . . . A 735 GLU HB3 . 18391 1 112 . 1 1 27 27 GLU HG2 H 1 2.210 0.020 . 2 . . . A 735 GLU HG2 . 18391 1 113 . 1 1 27 27 GLU HG3 H 1 2.360 0.020 . 2 . . . A 735 GLU HG3 . 18391 1 114 . 1 1 28 28 PHE H H 1 7.952 0.020 . 1 . . . A 736 PHE H . 18391 1 115 . 1 1 28 28 PHE HA H 1 4.473 0.020 . 1 . . . A 736 PHE HA . 18391 1 116 . 1 1 28 28 PHE HB2 H 1 3.359 0.020 . 1 . . . A 736 PHE HB2 . 18391 1 117 . 1 1 28 28 PHE HB3 H 1 3.359 0.020 . 1 . . . A 736 PHE HB3 . 18391 1 118 . 1 1 28 28 PHE HD1 H 1 7.007 0.020 . 1 . . . A 736 PHE HD1 . 18391 1 119 . 1 1 28 28 PHE HD2 H 1 7.007 0.020 . 1 . . . A 736 PHE HD2 . 18391 1 120 . 1 1 28 28 PHE HE1 H 1 6.821 0.020 . 1 . . . A 736 PHE HE1 . 18391 1 121 . 1 1 28 28 PHE HE2 H 1 6.821 0.020 . 1 . . . A 736 PHE HE2 . 18391 1 122 . 1 1 28 28 PHE HZ H 1 6.932 0.020 . 1 . . . A 736 PHE HZ . 18391 1 123 . 1 1 29 29 MET H H 1 8.768 0.020 . 1 . . . A 737 MET H . 18391 1 124 . 1 1 29 29 MET HA H 1 3.483 0.020 . 1 . . . A 737 MET HA . 18391 1 125 . 1 1 29 29 MET HB2 H 1 2.119 0.020 . 2 . . . A 737 MET HB2 . 18391 1 126 . 1 1 29 29 MET HB3 H 1 2.184 0.020 . 2 . . . A 737 MET HB3 . 18391 1 127 . 1 1 29 29 MET HG2 H 1 2.385 0.020 . 2 . . . A 737 MET HG2 . 18391 1 128 . 1 1 29 29 MET HG3 H 1 2.733 0.020 . 2 . . . A 737 MET HG3 . 18391 1 129 . 1 1 29 29 MET HE1 H 1 2.033 0.020 . 1 . . . A 737 MET HE1 . 18391 1 130 . 1 1 29 29 MET HE2 H 1 2.033 0.020 . 1 . . . A 737 MET HE2 . 18391 1 131 . 1 1 29 29 MET HE3 H 1 2.033 0.020 . 1 . . . A 737 MET HE3 . 18391 1 132 . 1 1 30 30 ALA H H 1 7.098 0.020 . 1 . . . A 738 ALA H . 18391 1 133 . 1 1 30 30 ALA HA H 1 4.284 0.020 . 1 . . . A 738 ALA HA . 18391 1 134 . 1 1 30 30 ALA HB1 H 1 1.447 0.020 . 1 . . . A 738 ALA HB1 . 18391 1 135 . 1 1 30 30 ALA HB2 H 1 1.447 0.020 . 1 . . . A 738 ALA HB2 . 18391 1 136 . 1 1 30 30 ALA HB3 H 1 1.447 0.020 . 1 . . . A 738 ALA HB3 . 18391 1 137 . 1 1 31 31 SER H H 1 7.439 0.020 . 1 . . . A 739 SER H . 18391 1 138 . 1 1 31 31 SER HA H 1 4.575 0.020 . 1 . . . A 739 SER HA . 18391 1 139 . 1 1 31 31 SER HB2 H 1 4.161 0.020 . 2 . . . A 739 SER HB2 . 18391 1 140 . 1 1 31 31 SER HB3 H 1 4.198 0.020 . 2 . . . A 739 SER HB3 . 18391 1 141 . 1 1 32 32 LYS H H 1 8.507 0.020 . 1 . . . A 740 LYS H . 18391 1 142 . 1 1 32 32 LYS HA H 1 4.305 0.020 . 1 . . . A 740 LYS HA . 18391 1 143 . 1 1 32 32 LYS HB2 H 1 1.670 0.020 . 1 . . . A 740 LYS HB2 . 18391 1 144 . 1 1 33 33 LYS H H 1 8.004 0.020 . 1 . . . A 741 LYS H . 18391 1 145 . 1 1 33 33 LYS HA H 1 4.216 0.020 . 1 . . . A 741 LYS HA . 18391 1 146 . 1 1 33 33 LYS HB2 H 1 1.917 0.020 . 2 . . . A 741 LYS HB2 . 18391 1 147 . 1 1 33 33 LYS HB3 H 1 2.071 0.020 . 2 . . . A 741 LYS HB3 . 18391 1 148 . 1 1 33 33 LYS HG2 H 1 1.603 0.020 . 2 . . . A 741 LYS HG2 . 18391 1 149 . 1 1 33 33 LYS HG3 H 1 1.646 0.020 . 2 . . . A 741 LYS HG3 . 18391 1 150 . 1 1 33 33 LYS HD2 H 1 1.841 0.020 . 1 . . . A 741 LYS HD2 . 18391 1 151 . 1 1 33 33 LYS HD3 H 1 1.841 0.020 . 1 . . . A 741 LYS HD3 . 18391 1 152 . 1 1 33 33 LYS HE2 H 1 3.096 0.020 . 1 . . . A 741 LYS HE2 . 18391 1 153 . 1 1 33 33 LYS HE3 H 1 3.096 0.020 . 1 . . . A 741 LYS HE3 . 18391 1 154 . 1 1 34 34 MET H H 1 8.722 0.020 . 1 . . . A 742 MET H . 18391 1 155 . 1 1 34 34 MET HA H 1 4.796 0.020 . 1 . . . A 742 MET HA . 18391 1 156 . 1 1 34 34 MET HB2 H 1 2.052 0.020 . 2 . . . A 742 MET HB2 . 18391 1 157 . 1 1 34 34 MET HB3 H 1 2.215 0.020 . 2 . . . A 742 MET HB3 . 18391 1 158 . 1 1 34 34 MET HG2 H 1 2.493 0.020 . 2 . . . A 742 MET HG2 . 18391 1 159 . 1 1 34 34 MET HG3 H 1 2.764 0.020 . 2 . . . A 742 MET HG3 . 18391 1 160 . 1 1 34 34 MET HE1 H 1 1.966 0.020 . 1 . . . A 742 MET HE1 . 18391 1 161 . 1 1 34 34 MET HE2 H 1 1.966 0.020 . 1 . . . A 742 MET HE2 . 18391 1 162 . 1 1 34 34 MET HE3 H 1 1.966 0.020 . 1 . . . A 742 MET HE3 . 18391 1 163 . 1 1 35 35 GLN H H 1 7.843 0.020 . 1 . . . A 743 GLN H . 18391 1 164 . 1 1 35 35 GLN HA H 1 5.196 0.020 . 1 . . . A 743 GLN HA . 18391 1 165 . 1 1 35 35 GLN HB2 H 1 1.900 0.020 . 2 . . . A 743 GLN HB2 . 18391 1 166 . 1 1 35 35 GLN HB3 H 1 1.960 0.020 . 2 . . . A 743 GLN HB3 . 18391 1 167 . 1 1 35 35 GLN HG2 H 1 2.182 0.020 . 2 . . . A 743 GLN HG2 . 18391 1 168 . 1 1 35 35 GLN HG3 H 1 2.295 0.020 . 2 . . . A 743 GLN HG3 . 18391 1 169 . 1 1 35 35 GLN HE21 H 1 7.625 0.020 . 1 . . . A 743 GLN HE21 . 18391 1 170 . 1 1 35 35 GLN HE22 H 1 6.865 0.020 . 1 . . . A 743 GLN HE22 . 18391 1 171 . 1 1 36 36 LEU H H 1 8.894 0.020 . 1 . . . A 744 LEU H . 18391 1 172 . 1 1 36 36 LEU HA H 1 4.205 0.020 . 1 . . . A 744 LEU HA . 18391 1 173 . 1 1 36 36 LEU HB2 H 1 -0.040 0.020 . 2 . . . A 744 LEU HB2 . 18391 1 174 . 1 1 36 36 LEU HB3 H 1 0.705 0.020 . 2 . . . A 744 LEU HB3 . 18391 1 175 . 1 1 36 36 LEU HG H 1 0.640 0.020 . 1 . . . A 744 LEU HG . 18391 1 176 . 1 1 36 36 LEU HD11 H 1 0.196 0.020 . 2 . . . A 744 LEU HD11 . 18391 1 177 . 1 1 36 36 LEU HD12 H 1 0.196 0.020 . 2 . . . A 744 LEU HD12 . 18391 1 178 . 1 1 36 36 LEU HD13 H 1 0.196 0.020 . 2 . . . A 744 LEU HD13 . 18391 1 179 . 1 1 36 36 LEU HD21 H 1 0.437 0.020 . 2 . . . A 744 LEU HD21 . 18391 1 180 . 1 1 36 36 LEU HD22 H 1 0.437 0.020 . 2 . . . A 744 LEU HD22 . 18391 1 181 . 1 1 36 36 LEU HD23 H 1 0.437 0.020 . 2 . . . A 744 LEU HD23 . 18391 1 182 . 1 1 37 37 GLU H H 1 8.589 0.020 . 1 . . . A 745 GLU H . 18391 1 183 . 1 1 37 37 GLU HA H 1 4.747 0.020 . 1 . . . A 745 GLU HA . 18391 1 184 . 1 1 37 37 GLU HB2 H 1 1.796 0.020 . 2 . . . A 745 GLU HB2 . 18391 1 185 . 1 1 37 37 GLU HB3 H 1 1.901 0.020 . 2 . . . A 745 GLU HB3 . 18391 1 186 . 1 1 37 37 GLU HG2 H 1 2.238 0.020 . 2 . . . A 745 GLU HG2 . 18391 1 187 . 1 1 37 37 GLU HG3 H 1 2.319 0.020 . 2 . . . A 745 GLU HG3 . 18391 1 188 . 1 1 38 38 PHE H H 1 8.893 0.020 . 1 . . . A 746 PHE H . 18391 1 189 . 1 1 38 38 PHE HA H 1 4.439 0.020 . 1 . . . A 746 PHE HA . 18391 1 190 . 1 1 38 38 PHE HB2 H 1 2.886 0.020 . 2 . . . A 746 PHE HB2 . 18391 1 191 . 1 1 38 38 PHE HB3 H 1 3.388 0.020 . 2 . . . A 746 PHE HB3 . 18391 1 192 . 1 1 38 38 PHE HD1 H 1 7.142 0.020 . 1 . . . A 746 PHE HD1 . 18391 1 193 . 1 1 38 38 PHE HD2 H 1 7.142 0.020 . 1 . . . A 746 PHE HD2 . 18391 1 194 . 1 1 38 38 PHE HE1 H 1 7.078 0.020 . 1 . . . A 746 PHE HE1 . 18391 1 195 . 1 1 38 38 PHE HE2 H 1 7.078 0.020 . 1 . . . A 746 PHE HE2 . 18391 1 196 . 1 1 38 38 PHE HZ H 1 6.865 0.020 . 1 . . . A 746 PHE HZ . 18391 1 197 . 1 1 39 39 PRO HA H 1 4.728 0.020 . 1 . . . A 747 PRO HA . 18391 1 198 . 1 1 39 39 PRO HB2 H 1 2.118 0.020 . 2 . . . A 747 PRO HB2 . 18391 1 199 . 1 1 39 39 PRO HB3 H 1 2.412 0.020 . 2 . . . A 747 PRO HB3 . 18391 1 200 . 1 1 39 39 PRO HG2 H 1 1.959 0.020 . 2 . . . A 747 PRO HG2 . 18391 1 201 . 1 1 39 39 PRO HG3 H 1 2.118 0.020 . 2 . . . A 747 PRO HG3 . 18391 1 202 . 1 1 39 39 PRO HD2 H 1 3.754 0.020 . 2 . . . A 747 PRO HD2 . 18391 1 203 . 1 1 39 39 PRO HD3 H 1 3.791 0.020 . 2 . . . A 747 PRO HD3 . 18391 1 204 . 1 1 40 40 PRO HA H 1 4.809 0.020 . 1 . . . A 748 PRO HA . 18391 1 205 . 1 1 40 40 PRO HB2 H 1 1.966 0.020 . 2 . . . A 748 PRO HB2 . 18391 1 206 . 1 1 40 40 PRO HB3 H 1 2.374 0.020 . 2 . . . A 748 PRO HB3 . 18391 1 207 . 1 1 40 40 PRO HG2 H 1 1.960 0.020 . 2 . . . A 748 PRO HG2 . 18391 1 208 . 1 1 40 40 PRO HG3 H 1 2.115 0.020 . 2 . . . A 748 PRO HG3 . 18391 1 209 . 1 1 40 40 PRO HD2 H 1 3.581 0.020 . 2 . . . A 748 PRO HD2 . 18391 1 210 . 1 1 40 40 PRO HD3 H 1 3.765 0.020 . 2 . . . A 748 PRO HD3 . 18391 1 211 . 1 1 41 41 SER H H 1 6.979 0.020 . 1 . . . A 749 SER H . 18391 1 212 . 1 1 41 41 SER HA H 1 4.185 0.020 . 1 . . . A 749 SER HA . 18391 1 213 . 1 1 41 41 SER HB2 H 1 3.830 0.020 . 2 . . . A 749 SER HB2 . 18391 1 214 . 1 1 41 41 SER HB3 H 1 4.062 0.020 . 2 . . . A 749 SER HB3 . 18391 1 215 . 1 1 42 42 LEU H H 1 7.040 0.020 . 1 . . . A 750 LEU H . 18391 1 216 . 1 1 42 42 LEU HA H 1 4.421 0.020 . 1 . . . A 750 LEU HA . 18391 1 217 . 1 1 42 42 LEU HB2 H 1 1.727 0.020 . 2 . . . A 750 LEU HB2 . 18391 1 218 . 1 1 42 42 LEU HB3 H 1 1.819 0.020 . 2 . . . A 750 LEU HB3 . 18391 1 219 . 1 1 42 42 LEU HG H 1 1.836 0.020 . 1 . . . A 750 LEU HG . 18391 1 220 . 1 1 42 42 LEU HD11 H 1 0.286 0.020 . 2 . . . A 750 LEU HD11 . 18391 1 221 . 1 1 42 42 LEU HD12 H 1 0.286 0.020 . 2 . . . A 750 LEU HD12 . 18391 1 222 . 1 1 42 42 LEU HD13 H 1 0.286 0.020 . 2 . . . A 750 LEU HD13 . 18391 1 223 . 1 1 42 42 LEU HD21 H 1 1.190 0.020 . 2 . . . A 750 LEU HD21 . 18391 1 224 . 1 1 42 42 LEU HD22 H 1 1.190 0.020 . 2 . . . A 750 LEU HD22 . 18391 1 225 . 1 1 42 42 LEU HD23 H 1 1.190 0.020 . 2 . . . A 750 LEU HD23 . 18391 1 226 . 1 1 43 43 ASN H H 1 9.277 0.020 . 1 . . . A 751 ASN H . 18391 1 227 . 1 1 43 43 ASN HA H 1 4.919 0.020 . 1 . . . A 751 ASN HA . 18391 1 228 . 1 1 43 43 ASN HB2 H 1 2.966 0.020 . 2 . . . A 751 ASN HB2 . 18391 1 229 . 1 1 43 43 ASN HB3 H 1 3.333 0.020 . 2 . . . A 751 ASN HB3 . 18391 1 230 . 1 1 43 43 ASN HD21 H 1 7.601 0.020 . 1 . . . A 751 ASN HD21 . 18391 1 231 . 1 1 43 43 ASN HD22 H 1 7.053 0.020 . 1 . . . A 751 ASN HD22 . 18391 1 232 . 1 1 44 44 SER H H 1 8.231 0.020 . 1 . . . A 752 SER H . 18391 1 233 . 1 1 44 44 SER HA H 1 3.754 0.020 . 1 . . . A 752 SER HA . 18391 1 234 . 1 1 44 44 SER HB2 H 1 3.853 0.020 . 2 . . . A 752 SER HB2 . 18391 1 235 . 1 1 44 44 SER HB3 H 1 3.890 0.020 . 2 . . . A 752 SER HB3 . 18391 1 236 . 1 1 45 45 HIS H H 1 7.815 0.020 . 1 . . . A 753 HIS H . 18391 1 237 . 1 1 45 45 HIS HA H 1 4.322 0.020 . 1 . . . A 753 HIS HA . 18391 1 238 . 1 1 45 45 HIS HB2 H 1 3.187 0.020 . 1 . . . A 753 HIS HB2 . 18391 1 239 . 1 1 45 45 HIS HB3 H 1 3.187 0.020 . 1 . . . A 753 HIS HB3 . 18391 1 240 . 1 1 45 45 HIS HD2 H 1 7.075 0.020 . 1 . . . A 753 HIS HD2 . 18391 1 241 . 1 1 45 45 HIS HE1 H 1 7.847 0.020 . 1 . . . A 753 HIS HE1 . 18391 1 242 . 1 1 46 46 ASP H H 1 8.315 0.020 . 1 . . . A 754 ASP H . 18391 1 243 . 1 1 46 46 ASP HA H 1 4.296 0.020 . 1 . . . A 754 ASP HA . 18391 1 244 . 1 1 46 46 ASP HB2 H 1 2.480 0.020 . 2 . . . A 754 ASP HB2 . 18391 1 245 . 1 1 46 46 ASP HB3 H 1 2.987 0.020 . 2 . . . A 754 ASP HB3 . 18391 1 246 . 1 1 47 47 ARG H H 1 8.232 0.020 . 1 . . . A 755 ARG H . 18391 1 247 . 1 1 47 47 ARG HA H 1 3.246 0.020 . 1 . . . A 755 ARG HA . 18391 1 248 . 1 1 47 47 ARG HB2 H 1 1.730 0.020 . 2 . . . A 755 ARG HB2 . 18391 1 249 . 1 1 47 47 ARG HB3 H 1 1.967 0.020 . 2 . . . A 755 ARG HB3 . 18391 1 250 . 1 1 47 47 ARG HG2 H 1 0.665 0.020 . 2 . . . A 755 ARG HG2 . 18391 1 251 . 1 1 47 47 ARG HG3 H 1 1.284 0.020 . 2 . . . A 755 ARG HG3 . 18391 1 252 . 1 1 47 47 ARG HD2 H 1 2.975 0.020 . 1 . . . A 755 ARG HD2 . 18391 1 253 . 1 1 47 47 ARG HD3 H 1 2.975 0.020 . 1 . . . A 755 ARG HD3 . 18391 1 254 . 1 1 47 47 ARG HE H 1 8.356 0.020 . 1 . . . A 755 ARG HE . 18391 1 255 . 1 1 48 48 LEU H H 1 8.074 0.020 . 1 . . . A 756 LEU H . 18391 1 256 . 1 1 48 48 LEU HA H 1 4.036 0.020 . 1 . . . A 756 LEU HA . 18391 1 257 . 1 1 48 48 LEU HB2 H 1 1.710 0.020 . 2 . . . A 756 LEU HB2 . 18391 1 258 . 1 1 48 48 LEU HB3 H 1 2.206 0.020 . 2 . . . A 756 LEU HB3 . 18391 1 259 . 1 1 48 48 LEU HG H 1 1.502 0.020 . 1 . . . A 756 LEU HG . 18391 1 260 . 1 1 48 48 LEU HD11 H 1 0.889 0.020 . 2 . . . A 756 LEU HD11 . 18391 1 261 . 1 1 48 48 LEU HD12 H 1 0.889 0.020 . 2 . . . A 756 LEU HD12 . 18391 1 262 . 1 1 48 48 LEU HD13 H 1 0.889 0.020 . 2 . . . A 756 LEU HD13 . 18391 1 263 . 1 1 48 48 LEU HD21 H 1 1.165 0.020 . 2 . . . A 756 LEU HD21 . 18391 1 264 . 1 1 48 48 LEU HD22 H 1 1.165 0.020 . 2 . . . A 756 LEU HD22 . 18391 1 265 . 1 1 48 48 LEU HD23 H 1 1.165 0.020 . 2 . . . A 756 LEU HD23 . 18391 1 266 . 1 1 49 49 ARG H H 1 7.394 0.020 . 1 . . . A 757 ARG H . 18391 1 267 . 1 1 49 49 ARG HA H 1 3.993 0.020 . 1 . . . A 757 ARG HA . 18391 1 268 . 1 1 49 49 ARG HB2 H 1 1.855 0.020 . 2 . . . A 757 ARG HB2 . 18391 1 269 . 1 1 49 49 ARG HB3 H 1 2.101 0.020 . 2 . . . A 757 ARG HB3 . 18391 1 270 . 1 1 49 49 ARG HG2 H 1 1.734 0.020 . 2 . . . A 757 ARG HG2 . 18391 1 271 . 1 1 49 49 ARG HG3 H 1 1.820 0.020 . 2 . . . A 757 ARG HG3 . 18391 1 272 . 1 1 49 49 ARG HD2 H 1 3.266 0.020 . 1 . . . A 757 ARG HD2 . 18391 1 273 . 1 1 49 49 ARG HD3 H 1 3.266 0.020 . 1 . . . A 757 ARG HD3 . 18391 1 274 . 1 1 50 50 VAL H H 1 7.573 0.020 . 1 . . . A 758 VAL H . 18391 1 275 . 1 1 50 50 VAL HA H 1 2.987 0.020 . 1 . . . A 758 VAL HA . 18391 1 276 . 1 1 50 50 VAL HB H 1 1.391 0.020 . 1 . . . A 758 VAL HB . 18391 1 277 . 1 1 50 50 VAL HG11 H 1 -0.361 0.020 . 2 . . . A 758 VAL HG11 . 18391 1 278 . 1 1 50 50 VAL HG12 H 1 -0.361 0.020 . 2 . . . A 758 VAL HG12 . 18391 1 279 . 1 1 50 50 VAL HG13 H 1 -0.361 0.020 . 2 . . . A 758 VAL HG13 . 18391 1 280 . 1 1 50 50 VAL HG21 H 1 0.000 0.020 . 2 . . . A 758 VAL HG21 . 18391 1 281 . 1 1 50 50 VAL HG22 H 1 0.000 0.020 . 2 . . . A 758 VAL HG22 . 18391 1 282 . 1 1 50 50 VAL HG23 H 1 0.000 0.020 . 2 . . . A 758 VAL HG23 . 18391 1 283 . 1 1 51 51 HIS H H 1 8.868 0.020 . 1 . . . A 759 HIS H . 18391 1 284 . 1 1 51 51 HIS HA H 1 3.360 0.020 . 1 . . . A 759 HIS HA . 18391 1 285 . 1 1 51 51 HIS HB2 H 1 2.138 0.020 . 2 . . . A 759 HIS HB2 . 18391 1 286 . 1 1 51 51 HIS HB3 H 1 3.108 0.020 . 2 . . . A 759 HIS HB3 . 18391 1 287 . 1 1 51 51 HIS HD2 H 1 6.109 0.020 . 1 . . . A 759 HIS HD2 . 18391 1 288 . 1 1 51 51 HIS HE1 H 1 7.657 0.020 . 1 . . . A 759 HIS HE1 . 18391 1 289 . 1 1 52 52 GLN H H 1 8.007 0.020 . 1 . . . A 760 GLN H . 18391 1 290 . 1 1 52 52 GLN HA H 1 3.926 0.020 . 1 . . . A 760 GLN HA . 18391 1 291 . 1 1 52 52 GLN HB2 H 1 1.954 0.020 . 2 . . . A 760 GLN HB2 . 18391 1 292 . 1 1 52 52 GLN HB3 H 1 2.394 0.020 . 2 . . . A 760 GLN HB3 . 18391 1 293 . 1 1 52 52 GLN HG2 H 1 2.298 0.020 . 2 . . . A 760 GLN HG2 . 18391 1 294 . 1 1 52 52 GLN HG3 H 1 2.726 0.020 . 2 . . . A 760 GLN HG3 . 18391 1 295 . 1 1 52 52 GLN HE21 H 1 7.549 0.020 . 1 . . . A 760 GLN HE21 . 18391 1 296 . 1 1 52 52 GLN HE22 H 1 6.736 0.020 . 1 . . . A 760 GLN HE22 . 18391 1 297 . 1 1 53 53 ILE H H 1 8.470 0.020 . 1 . . . A 761 ILE H . 18391 1 298 . 1 1 53 53 ILE HA H 1 3.823 0.020 . 1 . . . A 761 ILE HA . 18391 1 299 . 1 1 53 53 ILE HB H 1 1.561 0.020 . 1 . . . A 761 ILE HB . 18391 1 300 . 1 1 53 53 ILE HG12 H 1 1.615 0.020 . 2 . . . A 761 ILE HG12 . 18391 1 301 . 1 1 53 53 ILE HG13 H 1 1.971 0.020 . 2 . . . A 761 ILE HG13 . 18391 1 302 . 1 1 53 53 ILE HG21 H 1 0.985 0.020 . 1 . . . A 761 ILE HG21 . 18391 1 303 . 1 1 53 53 ILE HG22 H 1 0.985 0.020 . 1 . . . A 761 ILE HG22 . 18391 1 304 . 1 1 53 53 ILE HG23 H 1 0.985 0.020 . 1 . . . A 761 ILE HG23 . 18391 1 305 . 1 1 53 53 ILE HD11 H 1 0.770 0.020 . 1 . . . A 761 ILE HD11 . 18391 1 306 . 1 1 53 53 ILE HD12 H 1 0.770 0.020 . 1 . . . A 761 ILE HD12 . 18391 1 307 . 1 1 53 53 ILE HD13 H 1 0.770 0.020 . 1 . . . A 761 ILE HD13 . 18391 1 308 . 1 1 54 54 ALA H H 1 8.927 0.020 . 1 . . . A 762 ALA H . 18391 1 309 . 1 1 54 54 ALA HA H 1 3.939 0.020 . 1 . . . A 762 ALA HA . 18391 1 310 . 1 1 54 54 ALA HB1 H 1 1.230 0.020 . 1 . . . A 762 ALA HB1 . 18391 1 311 . 1 1 54 54 ALA HB2 H 1 1.230 0.020 . 1 . . . A 762 ALA HB2 . 18391 1 312 . 1 1 54 54 ALA HB3 H 1 1.230 0.020 . 1 . . . A 762 ALA HB3 . 18391 1 313 . 1 1 55 55 GLU H H 1 8.043 0.020 . 1 . . . A 763 GLU H . 18391 1 314 . 1 1 55 55 GLU HA H 1 4.177 0.020 . 1 . . . A 763 GLU HA . 18391 1 315 . 1 1 55 55 GLU HB2 H 1 2.008 0.020 . 2 . . . A 763 GLU HB2 . 18391 1 316 . 1 1 55 55 GLU HB3 H 1 2.338 0.020 . 2 . . . A 763 GLU HB3 . 18391 1 317 . 1 1 55 55 GLU HG2 H 1 2.296 0.020 . 2 . . . A 763 GLU HG2 . 18391 1 318 . 1 1 55 55 GLU HG3 H 1 2.518 0.020 . 2 . . . A 763 GLU HG3 . 18391 1 319 . 1 1 56 56 GLU H H 1 7.868 0.020 . 1 . . . A 764 GLU H . 18391 1 320 . 1 1 56 56 GLU HA H 1 3.977 0.020 . 1 . . . A 764 GLU HA . 18391 1 321 . 1 1 56 56 GLU HB2 H 1 2.189 0.020 . 2 . . . A 764 GLU HB2 . 18391 1 322 . 1 1 56 56 GLU HB3 H 1 2.053 0.020 . 2 . . . A 764 GLU HB3 . 18391 1 323 . 1 1 56 56 GLU HG2 H 1 1.878 0.020 . 2 . . . A 764 GLU HG2 . 18391 1 324 . 1 1 56 56 GLU HG3 H 1 2.333 0.020 . 2 . . . A 764 GLU HG3 . 18391 1 325 . 1 1 57 57 HIS H H 1 7.443 0.020 . 1 . . . A 765 HIS H . 18391 1 326 . 1 1 57 57 HIS HA H 1 4.543 0.020 . 1 . . . A 765 HIS HA . 18391 1 327 . 1 1 57 57 HIS HB2 H 1 2.696 0.020 . 2 . . . A 765 HIS HB2 . 18391 1 328 . 1 1 57 57 HIS HB3 H 1 3.649 0.020 . 2 . . . A 765 HIS HB3 . 18391 1 329 . 1 1 57 57 HIS HD2 H 1 7.017 0.020 . 1 . . . A 765 HIS HD2 . 18391 1 330 . 1 1 57 57 HIS HE1 H 1 7.550 0.020 . 1 . . . A 765 HIS HE1 . 18391 1 331 . 1 1 58 58 GLY H H 1 7.965 0.020 . 1 . . . A 766 GLY H . 18391 1 332 . 1 1 58 58 GLY HA2 H 1 4.050 0.020 . 1 . . . A 766 GLY HA2 . 18391 1 333 . 1 1 58 58 GLY HA3 H 1 4.050 0.020 . 1 . . . A 766 GLY HA3 . 18391 1 334 . 1 1 59 59 LEU H H 1 8.119 0.020 . 1 . . . A 767 LEU H . 18391 1 335 . 1 1 59 59 LEU HA H 1 4.652 0.020 . 1 . . . A 767 LEU HA . 18391 1 336 . 1 1 59 59 LEU HB2 H 1 1.634 0.020 . 2 . . . A 767 LEU HB2 . 18391 1 337 . 1 1 59 59 LEU HB3 H 1 1.809 0.020 . 2 . . . A 767 LEU HB3 . 18391 1 338 . 1 1 59 59 LEU HG H 1 1.735 0.020 . 1 . . . A 767 LEU HG . 18391 1 339 . 1 1 59 59 LEU HD11 H 1 0.974 0.020 . 1 . . . A 767 LEU HD11 . 18391 1 340 . 1 1 59 59 LEU HD12 H 1 0.974 0.020 . 1 . . . A 767 LEU HD12 . 18391 1 341 . 1 1 59 59 LEU HD13 H 1 0.974 0.020 . 1 . . . A 767 LEU HD13 . 18391 1 342 . 1 1 59 59 LEU HD21 H 1 0.974 0.020 . 1 . . . A 767 LEU HD21 . 18391 1 343 . 1 1 59 59 LEU HD22 H 1 0.974 0.020 . 1 . . . A 767 LEU HD22 . 18391 1 344 . 1 1 59 59 LEU HD23 H 1 0.974 0.020 . 1 . . . A 767 LEU HD23 . 18391 1 345 . 1 1 60 60 ARG H H 1 8.760 0.020 . 1 . . . A 768 ARG H . 18391 1 346 . 1 1 60 60 ARG HA H 1 4.454 0.020 . 1 . . . A 768 ARG HA . 18391 1 347 . 1 1 60 60 ARG HB2 H 1 1.755 0.020 . 2 . . . A 768 ARG HB2 . 18391 1 348 . 1 1 60 60 ARG HB3 H 1 1.932 0.020 . 2 . . . A 768 ARG HB3 . 18391 1 349 . 1 1 60 60 ARG HG2 H 1 1.604 0.020 . 2 . . . A 768 ARG HG2 . 18391 1 350 . 1 1 60 60 ARG HG3 H 1 1.737 0.020 . 2 . . . A 768 ARG HG3 . 18391 1 351 . 1 1 60 60 ARG HD2 H 1 3.041 0.020 . 2 . . . A 768 ARG HD2 . 18391 1 352 . 1 1 60 60 ARG HD3 H 1 3.176 0.020 . 2 . . . A 768 ARG HD3 . 18391 1 353 . 1 1 61 61 HIS H H 1 8.400 0.020 . 1 . . . A 769 HIS H . 18391 1 354 . 1 1 61 61 HIS HA H 1 5.175 0.020 . 1 . . . A 769 HIS HA . 18391 1 355 . 1 1 61 61 HIS HB2 H 1 2.506 0.020 . 2 . . . A 769 HIS HB2 . 18391 1 356 . 1 1 61 61 HIS HB3 H 1 2.781 0.020 . 2 . . . A 769 HIS HB3 . 18391 1 357 . 1 1 61 61 HIS HD2 H 1 7.622 0.020 . 1 . . . A 769 HIS HD2 . 18391 1 358 . 1 1 61 61 HIS HE1 H 1 8.690 0.020 . 1 . . . A 769 HIS HE1 . 18391 1 359 . 1 1 62 62 ASP H H 1 8.193 0.020 . 1 . . . A 770 ASP H . 18391 1 360 . 1 1 62 62 ASP HA H 1 4.993 0.020 . 1 . . . A 770 ASP HA . 18391 1 361 . 1 1 62 62 ASP HB2 H 1 2.364 0.020 . 2 . . . A 770 ASP HB2 . 18391 1 362 . 1 1 62 62 ASP HB3 H 1 2.525 0.020 . 2 . . . A 770 ASP HB3 . 18391 1 363 . 1 1 63 63 SER H H 1 9.533 0.020 . 1 . . . A 771 SER H . 18391 1 364 . 1 1 63 63 SER HA H 1 5.293 0.020 . 1 . . . A 771 SER HA . 18391 1 365 . 1 1 63 63 SER HB2 H 1 3.283 0.020 . 2 . . . A 771 SER HB2 . 18391 1 366 . 1 1 63 63 SER HB3 H 1 3.836 0.020 . 2 . . . A 771 SER HB3 . 18391 1 367 . 1 1 64 64 SER H H 1 8.284 0.020 . 1 . . . A 772 SER H . 18391 1 368 . 1 1 64 64 SER HA H 1 4.527 0.020 . 1 . . . A 772 SER HA . 18391 1 369 . 1 1 64 64 SER HB2 H 1 3.318 0.020 . 2 . . . A 772 SER HB2 . 18391 1 370 . 1 1 64 64 SER HB3 H 1 3.417 0.020 . 2 . . . A 772 SER HB3 . 18391 1 371 . 1 1 65 65 GLY H H 1 8.304 0.020 . 1 . . . A 773 GLY H . 18391 1 372 . 1 1 65 65 GLY HA2 H 1 3.722 0.020 . 2 . . . A 773 GLY HA2 . 18391 1 373 . 1 1 65 65 GLY HA3 H 1 4.403 0.020 . 2 . . . A 773 GLY HA3 . 18391 1 374 . 1 1 66 66 GLU H H 1 8.163 0.020 . 1 . . . A 774 GLU H . 18391 1 375 . 1 1 66 66 GLU HA H 1 4.800 0.020 . 1 . . . A 774 GLU HA . 18391 1 376 . 1 1 66 66 GLU HB2 H 1 1.837 0.020 . 2 . . . A 774 GLU HB2 . 18391 1 377 . 1 1 66 66 GLU HB3 H 1 1.993 0.020 . 2 . . . A 774 GLU HB3 . 18391 1 378 . 1 1 66 66 GLU HG2 H 1 2.188 0.020 . 1 . . . A 774 GLU HG2 . 18391 1 379 . 1 1 66 66 GLU HG3 H 1 2.188 0.020 . 1 . . . A 774 GLU HG3 . 18391 1 380 . 1 1 67 67 GLY H H 1 9.053 0.020 . 1 . . . A 775 GLY H . 18391 1 381 . 1 1 67 67 GLY HA2 H 1 3.769 0.020 . 2 . . . A 775 GLY HA2 . 18391 1 382 . 1 1 67 67 GLY HA3 H 1 3.945 0.020 . 2 . . . A 775 GLY HA3 . 18391 1 383 . 1 1 68 68 LYS H H 1 7.984 0.020 . 1 . . . A 776 LYS H . 18391 1 384 . 1 1 68 68 LYS HA H 1 4.446 0.020 . 1 . . . A 776 LYS HA . 18391 1 385 . 1 1 68 68 LYS HB2 H 1 1.821 0.020 . 2 . . . A 776 LYS HB2 . 18391 1 386 . 1 1 68 68 LYS HB3 H 1 1.998 0.020 . 2 . . . A 776 LYS HB3 . 18391 1 387 . 1 1 68 68 LYS HG2 H 1 1.517 0.020 . 1 . . . A 776 LYS HG2 . 18391 1 388 . 1 1 68 68 LYS HG3 H 1 1.517 0.020 . 1 . . . A 776 LYS HG3 . 18391 1 389 . 1 1 68 68 LYS HD2 H 1 1.715 0.020 . 1 . . . A 776 LYS HD2 . 18391 1 390 . 1 1 68 68 LYS HD3 H 1 1.715 0.020 . 1 . . . A 776 LYS HD3 . 18391 1 391 . 1 1 68 68 LYS HE2 H 1 3.006 0.020 . 1 . . . A 776 LYS HE2 . 18391 1 392 . 1 1 68 68 LYS HE3 H 1 3.006 0.020 . 1 . . . A 776 LYS HE3 . 18391 1 393 . 1 1 69 69 ARG H H 1 7.913 0.020 . 1 . . . A 777 ARG H . 18391 1 394 . 1 1 69 69 ARG HA H 1 4.389 0.020 . 1 . . . A 777 ARG HA . 18391 1 395 . 1 1 69 69 ARG HB2 H 1 1.992 0.020 . 2 . . . A 777 ARG HB2 . 18391 1 396 . 1 1 69 69 ARG HB3 H 1 2.153 0.020 . 2 . . . A 777 ARG HB3 . 18391 1 397 . 1 1 69 69 ARG HG2 H 1 1.620 0.020 . 2 . . . A 777 ARG HG2 . 18391 1 398 . 1 1 69 69 ARG HG3 H 1 1.714 0.020 . 2 . . . A 777 ARG HG3 . 18391 1 399 . 1 1 69 69 ARG HD2 H 1 3.242 0.020 . 1 . . . A 777 ARG HD2 . 18391 1 400 . 1 1 69 69 ARG HD3 H 1 3.242 0.020 . 1 . . . A 777 ARG HD3 . 18391 1 401 . 1 1 70 70 ARG H H 1 7.121 0.020 . 1 . . . A 778 ARG H . 18391 1 402 . 1 1 70 70 ARG HA H 1 4.794 0.020 . 1 . . . A 778 ARG HA . 18391 1 403 . 1 1 70 70 ARG HB2 H 1 1.019 0.020 . 2 . . . A 778 ARG HB2 . 18391 1 404 . 1 1 70 70 ARG HB3 H 1 1.664 0.020 . 2 . . . A 778 ARG HB3 . 18391 1 405 . 1 1 70 70 ARG HG2 H 1 0.820 0.020 . 2 . . . A 778 ARG HG2 . 18391 1 406 . 1 1 70 70 ARG HG3 H 1 1.309 0.020 . 2 . . . A 778 ARG HG3 . 18391 1 407 . 1 1 70 70 ARG HD2 H 1 2.947 0.020 . 2 . . . A 778 ARG HD2 . 18391 1 408 . 1 1 70 70 ARG HD3 H 1 3.129 0.020 . 2 . . . A 778 ARG HD3 . 18391 1 409 . 1 1 70 70 ARG HE H 1 9.411 0.020 . 1 . . . A 778 ARG HE . 18391 1 410 . 1 1 71 71 PHE H H 1 8.894 0.020 . 1 . . . A 779 PHE H . 18391 1 411 . 1 1 71 71 PHE HA H 1 5.106 0.020 . 1 . . . A 779 PHE HA . 18391 1 412 . 1 1 71 71 PHE HB2 H 1 2.604 0.020 . 2 . . . A 779 PHE HB2 . 18391 1 413 . 1 1 71 71 PHE HB3 H 1 3.382 0.020 . 2 . . . A 779 PHE HB3 . 18391 1 414 . 1 1 71 71 PHE HD1 H 1 7.393 0.020 . 1 . . . A 779 PHE HD1 . 18391 1 415 . 1 1 71 71 PHE HD2 H 1 7.393 0.020 . 1 . . . A 779 PHE HD2 . 18391 1 416 . 1 1 71 71 PHE HE1 H 1 7.148 0.020 . 1 . . . A 779 PHE HE1 . 18391 1 417 . 1 1 71 71 PHE HE2 H 1 7.148 0.020 . 1 . . . A 779 PHE HE2 . 18391 1 418 . 1 1 71 71 PHE HZ H 1 7.155 0.020 . 1 . . . A 779 PHE HZ . 18391 1 419 . 1 1 72 72 ILE H H 1 8.869 0.020 . 1 . . . A 780 ILE H . 18391 1 420 . 1 1 72 72 ILE HA H 1 4.734 0.020 . 1 . . . A 780 ILE HA . 18391 1 421 . 1 1 72 72 ILE HB H 1 1.167 0.020 . 1 . . . A 780 ILE HB . 18391 1 422 . 1 1 72 72 ILE HG12 H 1 0.327 0.020 . 2 . . . A 780 ILE HG12 . 18391 1 423 . 1 1 72 72 ILE HG13 H 1 1.049 0.020 . 2 . . . A 780 ILE HG13 . 18391 1 424 . 1 1 72 72 ILE HG21 H 1 0.513 0.020 . 1 . . . A 780 ILE HG21 . 18391 1 425 . 1 1 72 72 ILE HG22 H 1 0.513 0.020 . 1 . . . A 780 ILE HG22 . 18391 1 426 . 1 1 72 72 ILE HG23 H 1 0.513 0.020 . 1 . . . A 780 ILE HG23 . 18391 1 427 . 1 1 72 72 ILE HD11 H 1 -0.490 0.020 . 1 . . . A 780 ILE HD11 . 18391 1 428 . 1 1 72 72 ILE HD12 H 1 -0.490 0.020 . 1 . . . A 780 ILE HD12 . 18391 1 429 . 1 1 72 72 ILE HD13 H 1 -0.490 0.020 . 1 . . . A 780 ILE HD13 . 18391 1 430 . 1 1 73 73 THR H H 1 8.181 0.020 . 1 . . . A 781 THR H . 18391 1 431 . 1 1 73 73 THR HA H 1 5.127 0.020 . 1 . . . A 781 THR HA . 18391 1 432 . 1 1 73 73 THR HB H 1 3.844 0.020 . 1 . . . A 781 THR HB . 18391 1 433 . 1 1 73 73 THR HG21 H 1 1.018 0.020 . 1 . . . A 781 THR HG21 . 18391 1 434 . 1 1 73 73 THR HG22 H 1 1.018 0.020 . 1 . . . A 781 THR HG22 . 18391 1 435 . 1 1 73 73 THR HG23 H 1 1.018 0.020 . 1 . . . A 781 THR HG23 . 18391 1 436 . 1 1 74 74 VAL H H 1 9.155 0.020 . 1 . . . A 782 VAL H . 18391 1 437 . 1 1 74 74 VAL HA H 1 5.297 0.020 . 1 . . . A 782 VAL HA . 18391 1 438 . 1 1 74 74 VAL HB H 1 1.938 0.020 . 1 . . . A 782 VAL HB . 18391 1 439 . 1 1 74 74 VAL HG11 H 1 0.748 0.020 . 2 . . . A 782 VAL HG11 . 18391 1 440 . 1 1 74 74 VAL HG12 H 1 0.748 0.020 . 2 . . . A 782 VAL HG12 . 18391 1 441 . 1 1 74 74 VAL HG13 H 1 0.748 0.020 . 2 . . . A 782 VAL HG13 . 18391 1 442 . 1 1 74 74 VAL HG21 H 1 0.919 0.020 . 2 . . . A 782 VAL HG21 . 18391 1 443 . 1 1 74 74 VAL HG22 H 1 0.919 0.020 . 2 . . . A 782 VAL HG22 . 18391 1 444 . 1 1 74 74 VAL HG23 H 1 0.919 0.020 . 2 . . . A 782 VAL HG23 . 18391 1 445 . 1 1 75 75 SER H H 1 8.746 0.020 . 1 . . . A 783 SER H . 18391 1 446 . 1 1 75 75 SER HA H 1 5.507 0.020 . 1 . . . A 783 SER HA . 18391 1 447 . 1 1 75 75 SER HB2 H 1 3.845 0.020 . 2 . . . A 783 SER HB2 . 18391 1 448 . 1 1 75 75 SER HB3 H 1 3.936 0.020 . 2 . . . A 783 SER HB3 . 18391 1 449 . 1 1 76 76 LYS H H 1 8.275 0.020 . 1 . . . A 784 LYS H . 18391 1 450 . 1 1 76 76 LYS HA H 1 4.519 0.020 . 1 . . . A 784 LYS HA . 18391 1 451 . 1 1 76 76 LYS HB2 H 1 1.753 0.020 . 2 . . . A 784 LYS HB2 . 18391 1 452 . 1 1 76 76 LYS HB3 H 1 1.979 0.020 . 2 . . . A 784 LYS HB3 . 18391 1 453 . 1 1 76 76 LYS HG2 H 1 1.257 0.020 . 2 . . . A 784 LYS HG2 . 18391 1 454 . 1 1 76 76 LYS HG3 H 1 1.343 0.020 . 2 . . . A 784 LYS HG3 . 18391 1 455 . 1 1 76 76 LYS HD2 H 1 1.625 0.020 . 1 . . . A 784 LYS HD2 . 18391 1 456 . 1 1 76 76 LYS HD3 H 1 1.625 0.020 . 1 . . . A 784 LYS HD3 . 18391 1 457 . 1 1 76 76 LYS HE2 H 1 2.956 0.020 . 1 . . . A 784 LYS HE2 . 18391 1 458 . 1 1 76 76 LYS HE3 H 1 2.956 0.020 . 1 . . . A 784 LYS HE3 . 18391 1 459 . 1 1 77 77 ARG H H 1 9.036 0.020 . 1 . . . A 785 ARG H . 18391 1 460 . 1 1 77 77 ARG HA H 1 4.310 0.020 . 1 . . . A 785 ARG HA . 18391 1 461 . 1 1 77 77 ARG HB2 H 1 1.742 0.020 . 2 . . . A 785 ARG HB2 . 18391 1 462 . 1 1 77 77 ARG HB3 H 1 1.855 0.020 . 2 . . . A 785 ARG HB3 . 18391 1 463 . 1 1 77 77 ARG HG2 H 1 1.611 0.020 . 1 . . . A 785 ARG HG2 . 18391 1 464 . 1 1 77 77 ARG HG3 H 1 1.611 0.020 . 1 . . . A 785 ARG HG3 . 18391 1 465 . 1 1 77 77 ARG HD2 H 1 3.189 0.020 . 1 . . . A 785 ARG HD2 . 18391 1 466 . 1 1 77 77 ARG HD3 H 1 3.189 0.020 . 1 . . . A 785 ARG HD3 . 18391 1 467 . 1 1 78 78 ALA H H 1 8.484 0.020 . 1 . . . A 786 ALA H . 18391 1 468 . 1 1 78 78 ALA HA H 1 4.297 0.020 . 1 . . . A 786 ALA HA . 18391 1 469 . 1 1 78 78 ALA HB1 H 1 1.379 0.020 . 1 . . . A 786 ALA HB1 . 18391 1 470 . 1 1 78 78 ALA HB2 H 1 1.379 0.020 . 1 . . . A 786 ALA HB2 . 18391 1 471 . 1 1 78 78 ALA HB3 H 1 1.379 0.020 . 1 . . . A 786 ALA HB3 . 18391 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 18391 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 'Assignments from 3D spectra' _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 '2D 1H-15N HSQC' . . . 18391 2 4 '3D 1H-15N NOESY' . . . 18391 2 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 9 9 PRO HA H 1 4.420 0.020 . 1 . . . A 717 PRO HA . 18391 2 2 . 1 1 10 10 GLU H H 1 8.492 0.020 . 1 . . . A 718 GLU H . 18391 2 3 . 1 1 10 10 GLU HA H 1 4.247 0.020 . 1 . . . A 718 GLU HA . 18391 2 4 . 1 1 10 10 GLU HB2 H 1 1.912 0.020 . 2 . . . A 718 GLU HB2 . 18391 2 5 . 1 1 10 10 GLU HB3 H 1 2.027 0.020 . 2 . . . A 718 GLU HB3 . 18391 2 6 . 1 1 10 10 GLU HG2 H 1 2.257 0.020 . 1 . . . A 718 GLU HG2 . 18391 2 7 . 1 1 10 10 GLU HG3 H 1 2.257 0.020 . 1 . . . A 718 GLU HG3 . 18391 2 8 . 1 1 10 10 GLU N N 15 120.706 0.3 . 1 . . . A 718 GLU N . 18391 2 9 . 1 1 11 11 GLY H H 1 8.375 0.020 . 1 . . . A 719 GLY H . 18391 2 10 . 1 1 11 11 GLY HA2 H 1 3.952 0.020 . 1 . . . A 719 GLY HA2 . 18391 2 11 . 1 1 11 11 GLY HA3 H 1 3.952 0.020 . 1 . . . A 719 GLY HA3 . 18391 2 12 . 1 1 11 11 GLY N N 15 110.152 0.3 . 1 . . . A 719 GLY N . 18391 2 13 . 1 1 12 12 VAL H H 1 7.912 0.020 . 1 . . . A 720 VAL H . 18391 2 14 . 1 1 12 12 VAL HA H 1 4.114 0.020 . 1 . . . A 720 VAL HA . 18391 2 15 . 1 1 12 12 VAL HB H 1 2.062 0.020 . 1 . . . A 720 VAL HB . 18391 2 16 . 1 1 12 12 VAL HG11 H 1 0.889 0.020 . 1 . . . A 720 VAL HG11 . 18391 2 17 . 1 1 12 12 VAL HG12 H 1 0.889 0.020 . 1 . . . A 720 VAL HG12 . 18391 2 18 . 1 1 12 12 VAL HG13 H 1 0.889 0.020 . 1 . . . A 720 VAL HG13 . 18391 2 19 . 1 1 12 12 VAL HG21 H 1 0.889 0.020 . 1 . . . A 720 VAL HG21 . 18391 2 20 . 1 1 12 12 VAL HG22 H 1 0.889 0.020 . 1 . . . A 720 VAL HG22 . 18391 2 21 . 1 1 12 12 VAL HG23 H 1 0.889 0.020 . 1 . . . A 720 VAL HG23 . 18391 2 22 . 1 1 12 12 VAL N N 15 119.024 0.3 . 1 . . . A 720 VAL N . 18391 2 23 . 1 1 13 13 GLU H H 1 8.593 0.020 . 1 . . . A 721 GLU H . 18391 2 24 . 1 1 13 13 GLU HA H 1 4.293 0.020 . 1 . . . A 721 GLU HA . 18391 2 25 . 1 1 13 13 GLU HB2 H 1 1.921 0.020 . 2 . . . A 721 GLU HB2 . 18391 2 26 . 1 1 13 13 GLU HB3 H 1 2.037 0.020 . 2 . . . A 721 GLU HB3 . 18391 2 27 . 1 1 13 13 GLU HG2 H 1 2.254 0.020 . 1 . . . A 721 GLU HG2 . 18391 2 28 . 1 1 13 13 GLU HG3 H 1 2.254 0.020 . 1 . . . A 721 GLU HG3 . 18391 2 29 . 1 1 13 13 GLU N N 15 124.464 0.3 . 1 . . . A 721 GLU N . 18391 2 30 . 1 1 14 14 SER H H 1 8.374 0.020 . 1 . . . A 722 SER H . 18391 2 31 . 1 1 14 14 SER HA H 1 4.416 0.020 . 1 . . . A 722 SER HA . 18391 2 32 . 1 1 14 14 SER HB2 H 1 3.858 0.020 . 1 . . . A 722 SER HB2 . 18391 2 33 . 1 1 14 14 SER HB3 H 1 3.858 0.020 . 1 . . . A 722 SER HB3 . 18391 2 34 . 1 1 14 14 SER N N 15 117.152 0.3 . 1 . . . A 722 SER N . 18391 2 35 . 1 1 15 15 GLN H H 1 8.536 0.020 . 1 . . . A 723 GLN H . 18391 2 36 . 1 1 15 15 GLN HA H 1 4.328 0.020 . 1 . . . A 723 GLN HA . 18391 2 37 . 1 1 15 15 GLN HB2 H 1 1.949 0.020 . 2 . . . A 723 GLN HB2 . 18391 2 38 . 1 1 15 15 GLN HB3 H 1 2.118 0.020 . 2 . . . A 723 GLN HB3 . 18391 2 39 . 1 1 15 15 GLN HG2 H 1 2.332 0.020 . 1 . . . A 723 GLN HG2 . 18391 2 40 . 1 1 15 15 GLN HG3 H 1 2.332 0.020 . 1 . . . A 723 GLN HG3 . 18391 2 41 . 1 1 15 15 GLN HE21 H 1 7.534 0.020 . 1 . . . A 723 GLN HE21 . 18391 2 42 . 1 1 15 15 GLN HE22 H 1 6.821 0.020 . 1 . . . A 723 GLN HE22 . 18391 2 43 . 1 1 15 15 GLN N N 15 122.755 0.3 . 1 . . . A 723 GLN N . 18391 2 44 . 1 1 15 15 GLN NE2 N 15 112.636 0.3 . 1 . . . A 723 GLN NE2 . 18391 2 45 . 1 1 16 16 ASP H H 1 8.327 0.020 . 1 . . . A 724 ASP H . 18391 2 46 . 1 1 16 16 ASP HA H 1 4.541 0.020 . 1 . . . A 724 ASP HA . 18391 2 47 . 1 1 16 16 ASP HB2 H 1 2.650 0.020 . 1 . . . A 724 ASP HB2 . 18391 2 48 . 1 1 16 16 ASP HB3 H 1 2.650 0.020 . 1 . . . A 724 ASP HB3 . 18391 2 49 . 1 1 16 16 ASP N N 15 121.003 0.3 . 1 . . . A 724 ASP N . 18391 2 50 . 1 1 17 17 GLY H H 1 8.347 0.020 . 1 . . . A 725 GLY H . 18391 2 51 . 1 1 17 17 GLY HA2 H 1 3.879 0.020 . 1 . . . A 725 GLY HA2 . 18391 2 52 . 1 1 17 17 GLY HA3 H 1 3.879 0.020 . 1 . . . A 725 GLY HA3 . 18391 2 53 . 1 1 17 17 GLY N N 15 109.622 0.3 . 1 . . . A 725 GLY N . 18391 2 54 . 1 1 18 18 VAL H H 1 7.950 0.020 . 1 . . . A 726 VAL H . 18391 2 55 . 1 1 18 18 VAL HA H 1 3.866 0.020 . 1 . . . A 726 VAL HA . 18391 2 56 . 1 1 18 18 VAL HB H 1 2.027 0.020 . 1 . . . A 726 VAL HB . 18391 2 57 . 1 1 18 18 VAL HG11 H 1 0.851 0.020 . 2 . . . A 726 VAL HG11 . 18391 2 58 . 1 1 18 18 VAL HG12 H 1 0.851 0.020 . 2 . . . A 726 VAL HG12 . 18391 2 59 . 1 1 18 18 VAL HG13 H 1 0.851 0.020 . 2 . . . A 726 VAL HG13 . 18391 2 60 . 1 1 18 18 VAL HG21 H 1 0.930 0.020 . 2 . . . A 726 VAL HG21 . 18391 2 61 . 1 1 18 18 VAL HG22 H 1 0.930 0.020 . 2 . . . A 726 VAL HG22 . 18391 2 62 . 1 1 18 18 VAL HG23 H 1 0.930 0.020 . 2 . . . A 726 VAL HG23 . 18391 2 63 . 1 1 18 18 VAL N N 15 119.651 0.3 . 1 . . . A 726 VAL N . 18391 2 64 . 1 1 19 19 ASP H H 1 8.390 0.020 . 1 . . . A 727 ASP H . 18391 2 65 . 1 1 19 19 ASP HA H 1 4.506 0.020 . 1 . . . A 727 ASP HA . 18391 2 66 . 1 1 19 19 ASP HB2 H 1 2.561 0.020 . 2 . . . A 727 ASP HB2 . 18391 2 67 . 1 1 19 19 ASP HB3 H 1 2.740 0.020 . 2 . . . A 727 ASP HB3 . 18391 2 68 . 1 1 19 19 ASP N N 15 122.967 0.3 . 1 . . . A 727 ASP N . 18391 2 69 . 1 1 20 20 HIS HA H 1 4.397 0.020 . 1 . . . A 728 HIS HA . 18391 2 70 . 1 1 21 21 PHE H H 1 7.882 0.020 . 1 . . . A 729 PHE H . 18391 2 71 . 1 1 21 21 PHE HA H 1 4.597 0.020 . 1 . . . A 729 PHE HA . 18391 2 72 . 1 1 21 21 PHE HB2 H 1 2.928 0.020 . 1 . . . A 729 PHE HB2 . 18391 2 73 . 1 1 21 21 PHE HB3 H 1 2.928 0.020 . 1 . . . A 729 PHE HB3 . 18391 2 74 . 1 1 21 21 PHE HD1 H 1 7.120 0.020 . 1 . . . A 729 PHE HD1 . 18391 2 75 . 1 1 21 21 PHE HD2 H 1 7.120 0.020 . 1 . . . A 729 PHE HD2 . 18391 2 76 . 1 1 21 21 PHE HE1 H 1 7.378 0.020 . 1 . . . A 729 PHE HE1 . 18391 2 77 . 1 1 21 21 PHE HE2 H 1 7.378 0.020 . 1 . . . A 729 PHE HE2 . 18391 2 78 . 1 1 21 21 PHE HZ H 1 7.208 0.020 . 1 . . . A 729 PHE HZ . 18391 2 79 . 1 1 21 21 PHE N N 15 118.642 0.3 . 1 . . . A 729 PHE N . 18391 2 80 . 1 1 22 22 ARG H H 1 8.332 0.020 . 1 . . . A 730 ARG H . 18391 2 81 . 1 1 22 22 ARG HA H 1 3.842 0.020 . 1 . . . A 730 ARG HA . 18391 2 82 . 1 1 22 22 ARG HB2 H 1 1.908 0.020 . 1 . . . A 730 ARG HB2 . 18391 2 83 . 1 1 22 22 ARG HB3 H 1 1.908 0.020 . 1 . . . A 730 ARG HB3 . 18391 2 84 . 1 1 22 22 ARG HG2 H 1 1.619 0.020 . 1 . . . A 730 ARG HG2 . 18391 2 85 . 1 1 22 22 ARG HG3 H 1 1.619 0.020 . 1 . . . A 730 ARG HG3 . 18391 2 86 . 1 1 22 22 ARG HD3 H 1 3.376 0.020 . 1 . . . A 730 ARG HD3 . 18391 2 87 . 1 1 22 22 ARG N N 15 119.988 0.3 . 1 . . . A 730 ARG N . 18391 2 88 . 1 1 23 23 ALA H H 1 7.988 0.020 . 1 . . . A 731 ALA H . 18391 2 89 . 1 1 23 23 ALA HA H 1 4.062 0.020 . 1 . . . A 731 ALA HA . 18391 2 90 . 1 1 23 23 ALA HB1 H 1 1.475 0.020 . 1 . . . A 731 ALA HB1 . 18391 2 91 . 1 1 23 23 ALA HB2 H 1 1.475 0.020 . 1 . . . A 731 ALA HB2 . 18391 2 92 . 1 1 23 23 ALA HB3 H 1 1.475 0.020 . 1 . . . A 731 ALA HB3 . 18391 2 93 . 1 1 23 23 ALA N N 15 120.596 0.3 . 1 . . . A 731 ALA N . 18391 2 94 . 1 1 24 24 MET H H 1 8.037 0.020 . 1 . . . A 732 MET H . 18391 2 95 . 1 1 24 24 MET HA H 1 4.076 0.020 . 1 . . . A 732 MET HA . 18391 2 96 . 1 1 24 24 MET HB2 H 1 2.011 0.020 . 2 . . . A 732 MET HB2 . 18391 2 97 . 1 1 24 24 MET HB3 H 1 2.338 0.020 . 2 . . . A 732 MET HB3 . 18391 2 98 . 1 1 24 24 MET HG2 H 1 2.457 0.020 . 2 . . . A 732 MET HG2 . 18391 2 99 . 1 1 24 24 MET HG3 H 1 2.602 0.020 . 2 . . . A 732 MET HG3 . 18391 2 100 . 1 1 24 24 MET HE1 H 1 1.792 0.020 . 1 . . . A 732 MET HE1 . 18391 2 101 . 1 1 24 24 MET HE2 H 1 1.792 0.020 . 1 . . . A 732 MET HE2 . 18391 2 102 . 1 1 24 24 MET HE3 H 1 1.792 0.020 . 1 . . . A 732 MET HE3 . 18391 2 103 . 1 1 24 24 MET N N 15 116.747 0.3 . 1 . . . A 732 MET N . 18391 2 104 . 1 1 25 25 ILE H H 1 8.038 0.020 . 1 . . . A 733 ILE H . 18391 2 105 . 1 1 25 25 ILE HA H 1 3.739 0.020 . 1 . . . A 733 ILE HA . 18391 2 106 . 1 1 25 25 ILE HB H 1 1.997 0.020 . 1 . . . A 733 ILE HB . 18391 2 107 . 1 1 25 25 ILE HG12 H 1 1.149 0.020 . 2 . . . A 733 ILE HG12 . 18391 2 108 . 1 1 25 25 ILE HG13 H 1 1.872 0.020 . 2 . . . A 733 ILE HG13 . 18391 2 109 . 1 1 25 25 ILE HG21 H 1 0.601 0.020 . 1 . . . A 733 ILE HG21 . 18391 2 110 . 1 1 25 25 ILE HG22 H 1 0.601 0.020 . 1 . . . A 733 ILE HG22 . 18391 2 111 . 1 1 25 25 ILE HG23 H 1 0.601 0.020 . 1 . . . A 733 ILE HG23 . 18391 2 112 . 1 1 25 25 ILE HD11 H 1 0.818 0.020 . 1 . . . A 733 ILE HD11 . 18391 2 113 . 1 1 25 25 ILE HD12 H 1 0.818 0.020 . 1 . . . A 733 ILE HD12 . 18391 2 114 . 1 1 25 25 ILE HD13 H 1 0.818 0.020 . 1 . . . A 733 ILE HD13 . 18391 2 115 . 1 1 25 25 ILE N N 15 121.929 0.3 . 1 . . . A 733 ILE N . 18391 2 116 . 1 1 26 26 VAL H H 1 8.778 0.020 . 1 . . . A 734 VAL H . 18391 2 117 . 1 1 26 26 VAL HA H 1 3.525 0.020 . 1 . . . A 734 VAL HA . 18391 2 118 . 1 1 26 26 VAL HB H 1 2.097 0.020 . 1 . . . A 734 VAL HB . 18391 2 119 . 1 1 26 26 VAL HG11 H 1 0.916 0.020 . 2 . . . A 734 VAL HG11 . 18391 2 120 . 1 1 26 26 VAL HG12 H 1 0.916 0.020 . 2 . . . A 734 VAL HG12 . 18391 2 121 . 1 1 26 26 VAL HG13 H 1 0.916 0.020 . 2 . . . A 734 VAL HG13 . 18391 2 122 . 1 1 26 26 VAL HG21 H 1 0.995 0.020 . 2 . . . A 734 VAL HG21 . 18391 2 123 . 1 1 26 26 VAL HG22 H 1 0.995 0.020 . 2 . . . A 734 VAL HG22 . 18391 2 124 . 1 1 26 26 VAL HG23 H 1 0.995 0.020 . 2 . . . A 734 VAL HG23 . 18391 2 125 . 1 1 26 26 VAL N N 15 123.165 0.3 . 1 . . . A 734 VAL N . 18391 2 126 . 1 1 27 27 GLU H H 1 8.025 0.020 . 1 . . . A 735 GLU H . 18391 2 127 . 1 1 27 27 GLU HA H 1 4.057 0.020 . 1 . . . A 735 GLU HA . 18391 2 128 . 1 1 27 27 GLU HB2 H 1 2.082 0.020 . 1 . . . A 735 GLU HB2 . 18391 2 129 . 1 1 27 27 GLU HB3 H 1 2.082 0.020 . 1 . . . A 735 GLU HB3 . 18391 2 130 . 1 1 27 27 GLU HG2 H 1 2.204 0.020 . 2 . . . A 735 GLU HG2 . 18391 2 131 . 1 1 27 27 GLU HG3 H 1 2.352 0.020 . 2 . . . A 735 GLU HG3 . 18391 2 132 . 1 1 27 27 GLU N N 15 120.978 0.3 . 1 . . . A 735 GLU N . 18391 2 133 . 1 1 28 28 PHE H H 1 7.956 0.020 . 1 . . . A 736 PHE H . 18391 2 134 . 1 1 28 28 PHE HA H 1 4.477 0.020 . 1 . . . A 736 PHE HA . 18391 2 135 . 1 1 28 28 PHE HB2 H 1 3.355 0.020 . 1 . . . A 736 PHE HB2 . 18391 2 136 . 1 1 28 28 PHE HB3 H 1 3.355 0.020 . 1 . . . A 736 PHE HB3 . 18391 2 137 . 1 1 28 28 PHE HD1 H 1 7.009 0.020 . 1 . . . A 736 PHE HD1 . 18391 2 138 . 1 1 28 28 PHE HD2 H 1 7.009 0.020 . 1 . . . A 736 PHE HD2 . 18391 2 139 . 1 1 28 28 PHE HE1 H 1 6.824 0.020 . 1 . . . A 736 PHE HE1 . 18391 2 140 . 1 1 28 28 PHE HE2 H 1 6.824 0.020 . 1 . . . A 736 PHE HE2 . 18391 2 141 . 1 1 28 28 PHE HZ H 1 6.936 0.020 . 1 . . . A 736 PHE HZ . 18391 2 142 . 1 1 28 28 PHE N N 15 121.002 0.3 . 1 . . . A 736 PHE N . 18391 2 143 . 1 1 29 29 MET H H 1 8.765 0.020 . 1 . . . A 737 MET H . 18391 2 144 . 1 1 29 29 MET HA H 1 3.495 0.020 . 1 . . . A 737 MET HA . 18391 2 145 . 1 1 29 29 MET HB2 H 1 2.141 0.020 . 2 . . . A 737 MET HB2 . 18391 2 146 . 1 1 29 29 MET HB3 H 1 2.179 0.020 . 2 . . . A 737 MET HB3 . 18391 2 147 . 1 1 29 29 MET HG2 H 1 2.403 0.020 . 2 . . . A 737 MET HG2 . 18391 2 148 . 1 1 29 29 MET HG3 H 1 2.743 0.020 . 2 . . . A 737 MET HG3 . 18391 2 149 . 1 1 29 29 MET HE1 H 1 2.055 0.020 . 1 . . . A 737 MET HE1 . 18391 2 150 . 1 1 29 29 MET HE2 H 1 2.055 0.020 . 1 . . . A 737 MET HE2 . 18391 2 151 . 1 1 29 29 MET HE3 H 1 2.055 0.020 . 1 . . . A 737 MET HE3 . 18391 2 152 . 1 1 29 29 MET N N 15 122.136 0.3 . 1 . . . A 737 MET N . 18391 2 153 . 1 1 30 30 ALA H H 1 7.099 0.020 . 1 . . . A 738 ALA H . 18391 2 154 . 1 1 30 30 ALA HA H 1 4.292 0.020 . 1 . . . A 738 ALA HA . 18391 2 155 . 1 1 30 30 ALA HB1 H 1 1.451 0.020 . 1 . . . A 738 ALA HB1 . 18391 2 156 . 1 1 30 30 ALA HB2 H 1 1.451 0.020 . 1 . . . A 738 ALA HB2 . 18391 2 157 . 1 1 30 30 ALA HB3 H 1 1.451 0.020 . 1 . . . A 738 ALA HB3 . 18391 2 158 . 1 1 30 30 ALA N N 15 119.069 0.3 . 1 . . . A 738 ALA N . 18391 2 159 . 1 1 31 31 SER H H 1 7.442 0.020 . 1 . . . A 739 SER H . 18391 2 160 . 1 1 31 31 SER HA H 1 4.579 0.020 . 1 . . . A 739 SER HA . 18391 2 161 . 1 1 31 31 SER HB2 H 1 4.161 0.020 . 2 . . . A 739 SER HB2 . 18391 2 162 . 1 1 31 31 SER HB3 H 1 4.201 0.020 . 2 . . . A 739 SER HB3 . 18391 2 163 . 1 1 31 31 SER N N 15 116.297 0.3 . 1 . . . A 739 SER N . 18391 2 164 . 1 1 32 32 LYS H H 1 8.507 0.020 . 1 . . . A 740 LYS H . 18391 2 165 . 1 1 32 32 LYS HA H 1 4.334 0.020 . 1 . . . A 740 LYS HA . 18391 2 166 . 1 1 32 32 LYS HB3 H 1 1.670 0.020 . 1 . . . A 740 LYS HB3 . 18391 2 167 . 1 1 32 32 LYS N N 15 116.776 0.3 . 1 . . . A 740 LYS N . 18391 2 168 . 1 1 33 33 LYS H H 1 8.007 0.020 . 1 . . . A 741 LYS H . 18391 2 169 . 1 1 33 33 LYS HA H 1 4.223 0.020 . 1 . . . A 741 LYS HA . 18391 2 170 . 1 1 33 33 LYS HB2 H 1 1.920 0.020 . 2 . . . A 741 LYS HB2 . 18391 2 171 . 1 1 33 33 LYS HB3 H 1 2.069 0.020 . 2 . . . A 741 LYS HB3 . 18391 2 172 . 1 1 33 33 LYS HG2 H 1 1.607 0.020 . 2 . . . A 741 LYS HG2 . 18391 2 173 . 1 1 33 33 LYS HG3 H 1 1.644 0.020 . 2 . . . A 741 LYS HG3 . 18391 2 174 . 1 1 33 33 LYS N N 15 119.817 0.3 . 1 . . . A 741 LYS N . 18391 2 175 . 1 1 34 34 MET H H 1 8.719 0.020 . 1 . . . A 742 MET H . 18391 2 176 . 1 1 34 34 MET HA H 1 4.809 0.020 . 1 . . . A 742 MET HA . 18391 2 177 . 1 1 34 34 MET HB2 H 1 2.066 0.020 . 2 . . . A 742 MET HB2 . 18391 2 178 . 1 1 34 34 MET HB3 H 1 2.233 0.020 . 2 . . . A 742 MET HB3 . 18391 2 179 . 1 1 34 34 MET HG2 H 1 2.497 0.020 . 1 . . . A 742 MET HG2 . 18391 2 180 . 1 1 34 34 MET N N 15 117.467 0.3 . 1 . . . A 742 MET N . 18391 2 181 . 1 1 35 35 GLN H H 1 7.841 0.020 . 1 . . . A 743 GLN H . 18391 2 182 . 1 1 35 35 GLN HA H 1 5.199 0.020 . 1 . . . A 743 GLN HA . 18391 2 183 . 1 1 35 35 GLN HB2 H 1 1.898 0.020 . 2 . . . A 743 GLN HB2 . 18391 2 184 . 1 1 35 35 GLN HB3 H 1 1.959 0.020 . 2 . . . A 743 GLN HB3 . 18391 2 185 . 1 1 35 35 GLN HG2 H 1 2.190 0.020 . 2 . . . A 743 GLN HG2 . 18391 2 186 . 1 1 35 35 GLN HG3 H 1 2.295 0.020 . 2 . . . A 743 GLN HG3 . 18391 2 187 . 1 1 35 35 GLN HE21 H 1 7.622 0.020 . 1 . . . A 743 GLN HE21 . 18391 2 188 . 1 1 35 35 GLN HE22 H 1 6.863 0.020 . 1 . . . A 743 GLN HE22 . 18391 2 189 . 1 1 35 35 GLN N N 15 116.845 0.3 . 1 . . . A 743 GLN N . 18391 2 190 . 1 1 35 35 GLN NE2 N 15 112.488 0.3 . 1 . . . A 743 GLN NE2 . 18391 2 191 . 1 1 36 36 LEU H H 1 8.897 0.020 . 1 . . . A 744 LEU H . 18391 2 192 . 1 1 36 36 LEU HA H 1 4.207 0.020 . 1 . . . A 744 LEU HA . 18391 2 193 . 1 1 36 36 LEU HB2 H 1 -0.036 0.020 . 2 . . . A 744 LEU HB2 . 18391 2 194 . 1 1 36 36 LEU HB3 H 1 0.708 0.020 . 2 . . . A 744 LEU HB3 . 18391 2 195 . 1 1 36 36 LEU HG H 1 0.641 0.020 . 1 . . . A 744 LEU HG . 18391 2 196 . 1 1 36 36 LEU HD11 H 1 0.196 0.020 . 2 . . . A 744 LEU HD11 . 18391 2 197 . 1 1 36 36 LEU HD12 H 1 0.196 0.020 . 2 . . . A 744 LEU HD12 . 18391 2 198 . 1 1 36 36 LEU HD13 H 1 0.196 0.020 . 2 . . . A 744 LEU HD13 . 18391 2 199 . 1 1 36 36 LEU HD21 H 1 0.436 0.020 . 2 . . . A 744 LEU HD21 . 18391 2 200 . 1 1 36 36 LEU HD22 H 1 0.436 0.020 . 2 . . . A 744 LEU HD22 . 18391 2 201 . 1 1 36 36 LEU HD23 H 1 0.436 0.020 . 2 . . . A 744 LEU HD23 . 18391 2 202 . 1 1 36 36 LEU N N 15 125.791 0.3 . 1 . . . A 744 LEU N . 18391 2 203 . 1 1 37 37 GLU H H 1 8.588 0.020 . 1 . . . A 745 GLU H . 18391 2 204 . 1 1 37 37 GLU HA H 1 4.744 0.020 . 1 . . . A 745 GLU HA . 18391 2 205 . 1 1 37 37 GLU HB2 H 1 1.796 0.020 . 2 . . . A 745 GLU HB2 . 18391 2 206 . 1 1 37 37 GLU HB3 H 1 1.903 0.020 . 2 . . . A 745 GLU HB3 . 18391 2 207 . 1 1 37 37 GLU HG2 H 1 2.237 0.020 . 2 . . . A 745 GLU HG2 . 18391 2 208 . 1 1 37 37 GLU HG3 H 1 2.308 0.020 . 2 . . . A 745 GLU HG3 . 18391 2 209 . 1 1 37 37 GLU N N 15 126.813 0.3 . 1 . . . A 745 GLU N . 18391 2 210 . 1 1 38 38 PHE H H 1 8.894 0.020 . 1 . . . A 746 PHE H . 18391 2 211 . 1 1 38 38 PHE HA H 1 4.434 0.020 . 1 . . . A 746 PHE HA . 18391 2 212 . 1 1 38 38 PHE HB2 H 1 2.886 0.020 . 2 . . . A 746 PHE HB2 . 18391 2 213 . 1 1 38 38 PHE HB3 H 1 3.389 0.020 . 2 . . . A 746 PHE HB3 . 18391 2 214 . 1 1 38 38 PHE HD1 H 1 7.138 0.020 . 1 . . . A 746 PHE HD1 . 18391 2 215 . 1 1 38 38 PHE HD2 H 1 7.138 0.020 . 1 . . . A 746 PHE HD2 . 18391 2 216 . 1 1 38 38 PHE HE1 H 1 7.081 0.020 . 1 . . . A 746 PHE HE1 . 18391 2 217 . 1 1 38 38 PHE HE2 H 1 7.081 0.020 . 1 . . . A 746 PHE HE2 . 18391 2 218 . 1 1 38 38 PHE HZ H 1 6.867 0.020 . 1 . . . A 746 PHE HZ . 18391 2 219 . 1 1 38 38 PHE N N 15 125.259 0.3 . 1 . . . A 746 PHE N . 18391 2 220 . 1 1 39 39 PRO HA H 1 4.725 0.020 . 1 . . . A 747 PRO HA . 18391 2 221 . 1 1 39 39 PRO HB2 H 1 2.116 0.020 . 2 . . . A 747 PRO HB2 . 18391 2 222 . 1 1 39 39 PRO HB3 H 1 2.412 0.020 . 2 . . . A 747 PRO HB3 . 18391 2 223 . 1 1 39 39 PRO HG2 H 1 1.962 0.020 . 1 . . . A 747 PRO HG2 . 18391 2 224 . 1 1 39 39 PRO HD2 H 1 3.754 0.020 . 2 . . . A 747 PRO HD2 . 18391 2 225 . 1 1 39 39 PRO HD3 H 1 3.786 0.020 . 2 . . . A 747 PRO HD3 . 18391 2 226 . 1 1 40 40 PRO HA H 1 4.806 0.020 . 1 . . . A 748 PRO HA . 18391 2 227 . 1 1 40 40 PRO HB2 H 1 1.964 0.020 . 2 . . . A 748 PRO HB2 . 18391 2 228 . 1 1 40 40 PRO HB3 H 1 2.400 0.020 . 2 . . . A 748 PRO HB3 . 18391 2 229 . 1 1 40 40 PRO HG2 H 1 1.959 0.020 . 2 . . . A 748 PRO HG2 . 18391 2 230 . 1 1 40 40 PRO HG3 H 1 2.117 0.020 . 2 . . . A 748 PRO HG3 . 18391 2 231 . 1 1 40 40 PRO HD2 H 1 3.582 0.020 . 2 . . . A 748 PRO HD2 . 18391 2 232 . 1 1 40 40 PRO HD3 H 1 3.767 0.020 . 2 . . . A 748 PRO HD3 . 18391 2 233 . 1 1 41 41 SER H H 1 6.975 0.020 . 1 . . . A 749 SER H . 18391 2 234 . 1 1 41 41 SER HA H 1 4.185 0.020 . 1 . . . A 749 SER HA . 18391 2 235 . 1 1 41 41 SER HB2 H 1 3.830 0.020 . 2 . . . A 749 SER HB2 . 18391 2 236 . 1 1 41 41 SER HB3 H 1 4.061 0.020 . 2 . . . A 749 SER HB3 . 18391 2 237 . 1 1 41 41 SER N N 15 110.199 0.3 . 1 . . . A 749 SER N . 18391 2 238 . 1 1 42 42 LEU H H 1 7.039 0.020 . 1 . . . A 750 LEU H . 18391 2 239 . 1 1 42 42 LEU HA H 1 4.420 0.020 . 1 . . . A 750 LEU HA . 18391 2 240 . 1 1 42 42 LEU HB2 H 1 1.721 0.020 . 2 . . . A 750 LEU HB2 . 18391 2 241 . 1 1 42 42 LEU HB3 H 1 1.831 0.020 . 2 . . . A 750 LEU HB3 . 18391 2 242 . 1 1 42 42 LEU HG H 1 1.821 0.020 . 1 . . . A 750 LEU HG . 18391 2 243 . 1 1 42 42 LEU HD11 H 1 0.279 0.020 . 2 . . . A 750 LEU HD11 . 18391 2 244 . 1 1 42 42 LEU HD12 H 1 0.279 0.020 . 2 . . . A 750 LEU HD12 . 18391 2 245 . 1 1 42 42 LEU HD13 H 1 0.279 0.020 . 2 . . . A 750 LEU HD13 . 18391 2 246 . 1 1 42 42 LEU HD21 H 1 1.189 0.020 . 2 . . . A 750 LEU HD21 . 18391 2 247 . 1 1 42 42 LEU HD22 H 1 1.189 0.020 . 2 . . . A 750 LEU HD22 . 18391 2 248 . 1 1 42 42 LEU HD23 H 1 1.189 0.020 . 2 . . . A 750 LEU HD23 . 18391 2 249 . 1 1 42 42 LEU N N 15 125.394 0.3 . 1 . . . A 750 LEU N . 18391 2 250 . 1 1 43 43 ASN H H 1 9.271 0.020 . 1 . . . A 751 ASN H . 18391 2 251 . 1 1 43 43 ASN HA H 1 4.910 0.020 . 1 . . . A 751 ASN HA . 18391 2 252 . 1 1 43 43 ASN HB2 H 1 2.981 0.020 . 2 . . . A 751 ASN HB2 . 18391 2 253 . 1 1 43 43 ASN HB3 H 1 3.334 0.020 . 2 . . . A 751 ASN HB3 . 18391 2 254 . 1 1 43 43 ASN HD21 H 1 7.594 0.020 . 1 . . . A 751 ASN HD21 . 18391 2 255 . 1 1 43 43 ASN HD22 H 1 7.045 0.020 . 1 . . . A 751 ASN HD22 . 18391 2 256 . 1 1 43 43 ASN N N 15 121.368 0.3 . 1 . . . A 751 ASN N . 18391 2 257 . 1 1 43 43 ASN ND2 N 15 112.511 0.3 . 1 . . . A 751 ASN ND2 . 18391 2 258 . 1 1 44 44 SER HA H 1 3.759 0.020 . 1 . . . A 752 SER HA . 18391 2 259 . 1 1 44 44 SER HB2 H 1 3.859 0.020 . 2 . . . A 752 SER HB2 . 18391 2 260 . 1 1 44 44 SER HB3 H 1 3.882 0.020 . 2 . . . A 752 SER HB3 . 18391 2 261 . 1 1 44 44 SER N N 15 112.850 0.3 . 1 . . . A 752 SER N . 18391 2 262 . 1 1 45 45 HIS H H 1 7.865 0.020 . 1 . . . A 753 HIS H . 18391 2 263 . 1 1 45 45 HIS HA H 1 4.317 0.020 . 1 . . . A 753 HIS HA . 18391 2 264 . 1 1 45 45 HIS HB2 H 1 3.201 0.020 . 1 . . . A 753 HIS HB2 . 18391 2 265 . 1 1 45 45 HIS HB3 H 1 3.201 0.020 . 1 . . . A 753 HIS HB3 . 18391 2 266 . 1 1 45 45 HIS HD2 H 1 7.143 0.020 . 1 . . . A 753 HIS HD2 . 18391 2 267 . 1 1 45 45 HIS N N 15 121.296 0.3 . 1 . . . A 753 HIS N . 18391 2 268 . 1 1 46 46 ASP H H 1 8.342 0.020 . 1 . . . A 754 ASP H . 18391 2 269 . 1 1 46 46 ASP HA H 1 4.291 0.020 . 1 . . . A 754 ASP HA . 18391 2 270 . 1 1 46 46 ASP HB2 H 1 2.478 0.020 . 2 . . . A 754 ASP HB2 . 18391 2 271 . 1 1 46 46 ASP HB3 H 1 2.988 0.020 . 2 . . . A 754 ASP HB3 . 18391 2 272 . 1 1 46 46 ASP N N 15 121.348 0.3 . 1 . . . A 754 ASP N . 18391 2 273 . 1 1 47 47 ARG H H 1 8.228 0.020 . 1 . . . A 755 ARG H . 18391 2 274 . 1 1 47 47 ARG HA H 1 3.245 0.020 . 1 . . . A 755 ARG HA . 18391 2 275 . 1 1 47 47 ARG HB3 H 1 1.951 0.020 . 1 . . . A 755 ARG HB3 . 18391 2 276 . 1 1 47 47 ARG HG2 H 1 0.664 0.020 . 2 . . . A 755 ARG HG2 . 18391 2 277 . 1 1 47 47 ARG HG3 H 1 1.287 0.020 . 2 . . . A 755 ARG HG3 . 18391 2 278 . 1 1 47 47 ARG HD2 H 1 2.975 0.020 . 1 . . . A 755 ARG HD2 . 18391 2 279 . 1 1 47 47 ARG HD3 H 1 2.975 0.020 . 1 . . . A 755 ARG HD3 . 18391 2 280 . 1 1 47 47 ARG HE H 1 8.359 0.020 . 1 . . . A 755 ARG HE . 18391 2 281 . 1 1 47 47 ARG N N 15 116.315 0.3 . 1 . . . A 755 ARG N . 18391 2 282 . 1 1 47 47 ARG NE N 15 80.875 0.3 . 1 . . . A 755 ARG NE . 18391 2 283 . 1 1 48 48 LEU H H 1 8.062 0.020 . 1 . . . A 756 LEU H . 18391 2 284 . 1 1 48 48 LEU HA H 1 4.034 0.020 . 1 . . . A 756 LEU HA . 18391 2 285 . 1 1 48 48 LEU HB2 H 1 1.702 0.020 . 2 . . . A 756 LEU HB2 . 18391 2 286 . 1 1 48 48 LEU HB3 H 1 2.197 0.020 . 2 . . . A 756 LEU HB3 . 18391 2 287 . 1 1 48 48 LEU HG H 1 1.496 0.020 . 1 . . . A 756 LEU HG . 18391 2 288 . 1 1 48 48 LEU HD11 H 1 0.879 0.020 . 2 . . . A 756 LEU HD11 . 18391 2 289 . 1 1 48 48 LEU HD12 H 1 0.879 0.020 . 2 . . . A 756 LEU HD12 . 18391 2 290 . 1 1 48 48 LEU HD13 H 1 0.879 0.020 . 2 . . . A 756 LEU HD13 . 18391 2 291 . 1 1 48 48 LEU HD21 H 1 1.161 0.020 . 2 . . . A 756 LEU HD21 . 18391 2 292 . 1 1 48 48 LEU HD22 H 1 1.161 0.020 . 2 . . . A 756 LEU HD22 . 18391 2 293 . 1 1 48 48 LEU HD23 H 1 1.161 0.020 . 2 . . . A 756 LEU HD23 . 18391 2 294 . 1 1 48 48 LEU N N 15 119.968 0.3 . 1 . . . A 756 LEU N . 18391 2 295 . 1 1 49 49 ARG H H 1 7.391 0.020 . 1 . . . A 757 ARG H . 18391 2 296 . 1 1 49 49 ARG HA H 1 3.994 0.020 . 1 . . . A 757 ARG HA . 18391 2 297 . 1 1 49 49 ARG HB2 H 1 1.840 0.020 . 2 . . . A 757 ARG HB2 . 18391 2 298 . 1 1 49 49 ARG HB3 H 1 2.110 0.020 . 2 . . . A 757 ARG HB3 . 18391 2 299 . 1 1 49 49 ARG HG2 H 1 1.725 0.020 . 2 . . . A 757 ARG HG2 . 18391 2 300 . 1 1 49 49 ARG HG3 H 1 1.819 0.020 . 2 . . . A 757 ARG HG3 . 18391 2 301 . 1 1 49 49 ARG N N 15 116.611 0.3 . 1 . . . A 757 ARG N . 18391 2 302 . 1 1 50 50 VAL H H 1 7.576 0.020 . 1 . . . A 758 VAL H . 18391 2 303 . 1 1 50 50 VAL HA H 1 2.988 0.020 . 1 . . . A 758 VAL HA . 18391 2 304 . 1 1 50 50 VAL HB H 1 1.386 0.020 . 1 . . . A 758 VAL HB . 18391 2 305 . 1 1 50 50 VAL HG11 H 1 -0.366 0.020 . 2 . . . A 758 VAL HG11 . 18391 2 306 . 1 1 50 50 VAL HG12 H 1 -0.366 0.020 . 2 . . . A 758 VAL HG12 . 18391 2 307 . 1 1 50 50 VAL HG13 H 1 -0.366 0.020 . 2 . . . A 758 VAL HG13 . 18391 2 308 . 1 1 50 50 VAL HG21 H 1 -0.005 0.020 . 2 . . . A 758 VAL HG21 . 18391 2 309 . 1 1 50 50 VAL HG22 H 1 -0.005 0.020 . 2 . . . A 758 VAL HG22 . 18391 2 310 . 1 1 50 50 VAL HG23 H 1 -0.005 0.020 . 2 . . . A 758 VAL HG23 . 18391 2 311 . 1 1 50 50 VAL N N 15 119.742 0.3 . 1 . . . A 758 VAL N . 18391 2 312 . 1 1 51 51 HIS H H 1 8.862 0.020 . 1 . . . A 759 HIS H . 18391 2 313 . 1 1 51 51 HIS HA H 1 3.357 0.020 . 1 . . . A 759 HIS HA . 18391 2 314 . 1 1 51 51 HIS HB2 H 1 2.140 0.020 . 2 . . . A 759 HIS HB2 . 18391 2 315 . 1 1 51 51 HIS HB3 H 1 3.109 0.020 . 2 . . . A 759 HIS HB3 . 18391 2 316 . 1 1 51 51 HIS HD2 H 1 6.107 0.020 . 1 . . . A 759 HIS HD2 . 18391 2 317 . 1 1 51 51 HIS HE1 H 1 7.650 0.020 . 1 . . . A 759 HIS HE1 . 18391 2 318 . 1 1 51 51 HIS N N 15 118.517 0.3 . 1 . . . A 759 HIS N . 18391 2 319 . 1 1 51 51 HIS ND1 N 15 215.080 0.3 . 1 . . . A 759 HIS ND1 . 18391 2 320 . 1 1 51 51 HIS NE2 N 15 175.360 0.3 . 1 . . . A 759 HIS NE2 . 18391 2 321 . 1 1 52 52 GLN H H 1 8.005 0.020 . 1 . . . A 760 GLN H . 18391 2 322 . 1 1 52 52 GLN HA H 1 3.925 0.020 . 1 . . . A 760 GLN HA . 18391 2 323 . 1 1 52 52 GLN HB2 H 1 1.954 0.020 . 2 . . . A 760 GLN HB2 . 18391 2 324 . 1 1 52 52 GLN HB3 H 1 2.395 0.020 . 2 . . . A 760 GLN HB3 . 18391 2 325 . 1 1 52 52 GLN HG2 H 1 2.284 0.020 . 2 . . . A 760 GLN HG2 . 18391 2 326 . 1 1 52 52 GLN HG3 H 1 2.730 0.020 . 2 . . . A 760 GLN HG3 . 18391 2 327 . 1 1 52 52 GLN HE21 H 1 7.556 0.020 . 1 . . . A 760 GLN HE21 . 18391 2 328 . 1 1 52 52 GLN HE22 H 1 6.728 0.020 . 1 . . . A 760 GLN HE22 . 18391 2 329 . 1 1 52 52 GLN N N 15 115.947 0.3 . 1 . . . A 760 GLN N . 18391 2 330 . 1 1 52 52 GLN NE2 N 15 110.846 0.3 . 1 . . . A 760 GLN NE2 . 18391 2 331 . 1 1 53 53 ILE H H 1 8.479 0.020 . 1 . . . A 761 ILE H . 18391 2 332 . 1 1 53 53 ILE HA H 1 3.818 0.020 . 1 . . . A 761 ILE HA . 18391 2 333 . 1 1 53 53 ILE HB H 1 1.559 0.020 . 1 . . . A 761 ILE HB . 18391 2 334 . 1 1 53 53 ILE HG12 H 1 1.618 0.020 . 2 . . . A 761 ILE HG12 . 18391 2 335 . 1 1 53 53 ILE HG13 H 1 1.967 0.020 . 2 . . . A 761 ILE HG13 . 18391 2 336 . 1 1 53 53 ILE HG21 H 1 0.988 0.020 . 1 . . . A 761 ILE HG21 . 18391 2 337 . 1 1 53 53 ILE HG22 H 1 0.988 0.020 . 1 . . . A 761 ILE HG22 . 18391 2 338 . 1 1 53 53 ILE HG23 H 1 0.988 0.020 . 1 . . . A 761 ILE HG23 . 18391 2 339 . 1 1 53 53 ILE HD11 H 1 0.770 0.020 . 1 . . . A 761 ILE HD11 . 18391 2 340 . 1 1 53 53 ILE HD12 H 1 0.770 0.020 . 1 . . . A 761 ILE HD12 . 18391 2 341 . 1 1 53 53 ILE HD13 H 1 0.770 0.020 . 1 . . . A 761 ILE HD13 . 18391 2 342 . 1 1 53 53 ILE N N 15 121.714 0.3 . 1 . . . A 761 ILE N . 18391 2 343 . 1 1 54 54 ALA H H 1 8.926 0.020 . 1 . . . A 762 ALA H . 18391 2 344 . 1 1 54 54 ALA HA H 1 3.940 0.020 . 1 . . . A 762 ALA HA . 18391 2 345 . 1 1 54 54 ALA HB1 H 1 1.233 0.020 . 1 . . . A 762 ALA HB1 . 18391 2 346 . 1 1 54 54 ALA HB2 H 1 1.233 0.020 . 1 . . . A 762 ALA HB2 . 18391 2 347 . 1 1 54 54 ALA HB3 H 1 1.233 0.020 . 1 . . . A 762 ALA HB3 . 18391 2 348 . 1 1 54 54 ALA N N 15 122.903 0.3 . 1 . . . A 762 ALA N . 18391 2 349 . 1 1 55 55 GLU H H 1 8.044 0.020 . 1 . . . A 763 GLU H . 18391 2 350 . 1 1 55 55 GLU HA H 1 4.180 0.020 . 1 . . . A 763 GLU HA . 18391 2 351 . 1 1 55 55 GLU HB2 H 1 2.011 0.020 . 2 . . . A 763 GLU HB2 . 18391 2 352 . 1 1 55 55 GLU HB3 H 1 2.331 0.020 . 2 . . . A 763 GLU HB3 . 18391 2 353 . 1 1 55 55 GLU HG2 H 1 2.306 0.020 . 2 . . . A 763 GLU HG2 . 18391 2 354 . 1 1 55 55 GLU HG3 H 1 2.524 0.020 . 2 . . . A 763 GLU HG3 . 18391 2 355 . 1 1 55 55 GLU N N 15 118.685 0.3 . 1 . . . A 763 GLU N . 18391 2 356 . 1 1 56 56 GLU H H 1 7.874 0.020 . 1 . . . A 764 GLU H . 18391 2 357 . 1 1 56 56 GLU HA H 1 3.983 0.020 . 1 . . . A 764 GLU HA . 18391 2 358 . 1 1 56 56 GLU HB2 H 1 2.048 0.020 . 2 . . . A 764 GLU HB2 . 18391 2 359 . 1 1 56 56 GLU HB3 H 1 2.188 0.020 . 2 . . . A 764 GLU HB3 . 18391 2 360 . 1 1 56 56 GLU HG2 H 1 1.878 0.020 . 2 . . . A 764 GLU HG2 . 18391 2 361 . 1 1 56 56 GLU HG3 H 1 2.326 0.020 . 2 . . . A 764 GLU HG3 . 18391 2 362 . 1 1 56 56 GLU N N 15 120.594 0.3 . 1 . . . A 764 GLU N . 18391 2 363 . 1 1 57 57 HIS H H 1 7.447 0.020 . 1 . . . A 765 HIS H . 18391 2 364 . 1 1 57 57 HIS HA H 1 4.545 0.020 . 1 . . . A 765 HIS HA . 18391 2 365 . 1 1 57 57 HIS HB2 H 1 2.699 0.020 . 2 . . . A 765 HIS HB2 . 18391 2 366 . 1 1 57 57 HIS HB3 H 1 3.663 0.020 . 2 . . . A 765 HIS HB3 . 18391 2 367 . 1 1 57 57 HIS HD2 H 1 7.059 0.020 . 1 . . . A 765 HIS HD2 . 18391 2 368 . 1 1 57 57 HIS N N 15 114.723 0.3 . 1 . . . A 765 HIS N . 18391 2 369 . 1 1 58 58 GLY H H 1 7.968 0.020 . 1 . . . A 766 GLY H . 18391 2 370 . 1 1 58 58 GLY HA2 H 1 4.053 0.020 . 1 . . . A 766 GLY HA2 . 18391 2 371 . 1 1 58 58 GLY HA3 H 1 4.053 0.020 . 1 . . . A 766 GLY HA3 . 18391 2 372 . 1 1 58 58 GLY N N 15 109.402 0.3 . 1 . . . A 766 GLY N . 18391 2 373 . 1 1 59 59 LEU H H 1 8.116 0.020 . 1 . . . A 767 LEU H . 18391 2 374 . 1 1 59 59 LEU HA H 1 4.660 0.020 . 1 . . . A 767 LEU HA . 18391 2 375 . 1 1 59 59 LEU HB2 H 1 1.642 0.020 . 2 . . . A 767 LEU HB2 . 18391 2 376 . 1 1 59 59 LEU HB3 H 1 1.815 0.020 . 2 . . . A 767 LEU HB3 . 18391 2 377 . 1 1 59 59 LEU HG H 1 1.734 0.020 . 1 . . . A 767 LEU HG . 18391 2 378 . 1 1 59 59 LEU HD11 H 1 0.994 0.020 . 1 . . . A 767 LEU HD11 . 18391 2 379 . 1 1 59 59 LEU HD12 H 1 0.994 0.020 . 1 . . . A 767 LEU HD12 . 18391 2 380 . 1 1 59 59 LEU HD13 H 1 0.994 0.020 . 1 . . . A 767 LEU HD13 . 18391 2 381 . 1 1 59 59 LEU HD21 H 1 0.994 0.020 . 1 . . . A 767 LEU HD21 . 18391 2 382 . 1 1 59 59 LEU HD22 H 1 0.994 0.020 . 1 . . . A 767 LEU HD22 . 18391 2 383 . 1 1 59 59 LEU HD23 H 1 0.994 0.020 . 1 . . . A 767 LEU HD23 . 18391 2 384 . 1 1 59 59 LEU N N 15 119.842 0.3 . 1 . . . A 767 LEU N . 18391 2 385 . 1 1 60 60 ARG H H 1 8.761 0.020 . 1 . . . A 768 ARG H . 18391 2 386 . 1 1 60 60 ARG HA H 1 4.457 0.020 . 1 . . . A 768 ARG HA . 18391 2 387 . 1 1 60 60 ARG HB2 H 1 1.743 0.020 . 2 . . . A 768 ARG HB2 . 18391 2 388 . 1 1 60 60 ARG HB3 H 1 1.937 0.020 . 2 . . . A 768 ARG HB3 . 18391 2 389 . 1 1 60 60 ARG HG2 H 1 1.612 0.020 . 2 . . . A 768 ARG HG2 . 18391 2 390 . 1 1 60 60 ARG HG3 H 1 1.750 0.020 . 2 . . . A 768 ARG HG3 . 18391 2 391 . 1 1 60 60 ARG HD2 H 1 3.048 0.020 . 2 . . . A 768 ARG HD2 . 18391 2 392 . 1 1 60 60 ARG HD3 H 1 3.186 0.020 . 2 . . . A 768 ARG HD3 . 18391 2 393 . 1 1 60 60 ARG N N 15 120.778 0.3 . 1 . . . A 768 ARG N . 18391 2 394 . 1 1 61 61 HIS H H 1 8.396 0.020 . 1 . . . A 769 HIS H . 18391 2 395 . 1 1 61 61 HIS HA H 1 5.172 0.020 . 1 . . . A 769 HIS HA . 18391 2 396 . 1 1 61 61 HIS HB2 H 1 2.498 0.020 . 2 . . . A 769 HIS HB2 . 18391 2 397 . 1 1 61 61 HIS HB3 H 1 2.780 0.020 . 2 . . . A 769 HIS HB3 . 18391 2 398 . 1 1 61 61 HIS HD2 H 1 7.618 0.020 . 1 . . . A 769 HIS HD2 . 18391 2 399 . 1 1 61 61 HIS HE1 H 1 8.670 0.020 . 1 . . . A 769 HIS HE1 . 18391 2 400 . 1 1 61 61 HIS N N 15 119.445 0.3 . 1 . . . A 769 HIS N . 18391 2 401 . 1 1 61 61 HIS ND1 N 15 219.040 0.3 . 1 . . . A 769 HIS ND1 . 18391 2 402 . 1 1 61 61 HIS NE2 N 15 170.500 0.3 . 1 . . . A 769 HIS NE2 . 18391 2 403 . 1 1 62 62 ASP H H 1 8.194 0.020 . 1 . . . A 770 ASP H . 18391 2 404 . 1 1 62 62 ASP HA H 1 4.982 0.020 . 1 . . . A 770 ASP HA . 18391 2 405 . 1 1 62 62 ASP HB2 H 1 2.366 0.020 . 2 . . . A 770 ASP HB2 . 18391 2 406 . 1 1 62 62 ASP HB3 H 1 2.527 0.020 . 2 . . . A 770 ASP HB3 . 18391 2 407 . 1 1 62 62 ASP N N 15 120.208 0.3 . 1 . . . A 770 ASP N . 18391 2 408 . 1 1 63 63 SER H H 1 9.533 0.020 . 1 . . . A 771 SER H . 18391 2 409 . 1 1 63 63 SER HA H 1 5.296 0.020 . 1 . . . A 771 SER HA . 18391 2 410 . 1 1 63 63 SER HB2 H 1 3.283 0.020 . 2 . . . A 771 SER HB2 . 18391 2 411 . 1 1 63 63 SER HB3 H 1 3.839 0.020 . 2 . . . A 771 SER HB3 . 18391 2 412 . 1 1 63 63 SER N N 15 124.502 0.3 . 1 . . . A 771 SER N . 18391 2 413 . 1 1 64 64 SER H H 1 8.284 0.020 . 1 . . . A 772 SER H . 18391 2 414 . 1 1 64 64 SER HA H 1 4.528 0.020 . 1 . . . A 772 SER HA . 18391 2 415 . 1 1 64 64 SER HB2 H 1 3.313 0.020 . 2 . . . A 772 SER HB2 . 18391 2 416 . 1 1 64 64 SER HB3 H 1 3.417 0.020 . 2 . . . A 772 SER HB3 . 18391 2 417 . 1 1 64 64 SER N N 15 116.354 0.3 . 1 . . . A 772 SER N . 18391 2 418 . 1 1 65 65 GLY H H 1 8.303 0.020 . 1 . . . A 773 GLY H . 18391 2 419 . 1 1 65 65 GLY HA2 H 1 3.722 0.020 . 2 . . . A 773 GLY HA2 . 18391 2 420 . 1 1 65 65 GLY HA3 H 1 4.400 0.020 . 2 . . . A 773 GLY HA3 . 18391 2 421 . 1 1 65 65 GLY N N 15 109.337 0.3 . 1 . . . A 773 GLY N . 18391 2 422 . 1 1 66 66 GLU H H 1 8.158 0.020 . 1 . . . A 774 GLU H . 18391 2 423 . 1 1 66 66 GLU HA H 1 4.797 0.020 . 1 . . . A 774 GLU HA . 18391 2 424 . 1 1 66 66 GLU HB2 H 1 1.840 0.020 . 2 . . . A 774 GLU HB2 . 18391 2 425 . 1 1 66 66 GLU HB3 H 1 1.990 0.020 . 2 . . . A 774 GLU HB3 . 18391 2 426 . 1 1 66 66 GLU HG2 H 1 2.187 0.020 . 1 . . . A 774 GLU HG2 . 18391 2 427 . 1 1 66 66 GLU HG3 H 1 2.187 0.020 . 1 . . . A 774 GLU HG3 . 18391 2 428 . 1 1 66 66 GLU N N 15 116.207 0.3 . 1 . . . A 774 GLU N . 18391 2 429 . 1 1 67 67 GLY H H 1 9.062 0.020 . 1 . . . A 775 GLY H . 18391 2 430 . 1 1 67 67 GLY HA2 H 1 3.766 0.020 . 2 . . . A 775 GLY HA2 . 18391 2 431 . 1 1 67 67 GLY HA3 H 1 3.930 0.020 . 2 . . . A 775 GLY HA3 . 18391 2 432 . 1 1 67 67 GLY N N 15 112.520 0.3 . 1 . . . A 775 GLY N . 18391 2 433 . 1 1 69 69 ARG H H 1 7.914 0.020 . 1 . . . A 777 ARG H . 18391 2 434 . 1 1 69 69 ARG HA H 1 4.409 0.020 . 1 . . . A 777 ARG HA . 18391 2 435 . 1 1 69 69 ARG HB2 H 1 1.987 0.020 . 2 . . . A 777 ARG HB2 . 18391 2 436 . 1 1 69 69 ARG HB3 H 1 2.151 0.020 . 2 . . . A 777 ARG HB3 . 18391 2 437 . 1 1 69 69 ARG HG2 H 1 1.625 0.020 . 2 . . . A 777 ARG HG2 . 18391 2 438 . 1 1 69 69 ARG HG3 H 1 1.718 0.020 . 2 . . . A 777 ARG HG3 . 18391 2 439 . 1 1 69 69 ARG HD2 H 1 3.247 0.020 . 1 . . . A 777 ARG HD2 . 18391 2 440 . 1 1 69 69 ARG HD3 H 1 3.247 0.020 . 1 . . . A 777 ARG HD3 . 18391 2 441 . 1 1 69 69 ARG N N 15 115.970 0.3 . 1 . . . A 777 ARG N . 18391 2 442 . 1 1 70 70 ARG H H 1 7.118 0.020 . 1 . . . A 778 ARG H . 18391 2 443 . 1 1 70 70 ARG HA H 1 4.788 0.020 . 1 . . . A 778 ARG HA . 18391 2 444 . 1 1 70 70 ARG HB2 H 1 1.015 0.020 . 2 . . . A 778 ARG HB2 . 18391 2 445 . 1 1 70 70 ARG HB3 H 1 1.664 0.020 . 2 . . . A 778 ARG HB3 . 18391 2 446 . 1 1 70 70 ARG HG2 H 1 0.830 0.020 . 2 . . . A 778 ARG HG2 . 18391 2 447 . 1 1 70 70 ARG HG3 H 1 1.315 0.020 . 2 . . . A 778 ARG HG3 . 18391 2 448 . 1 1 70 70 ARG HD2 H 1 2.952 0.020 . 2 . . . A 778 ARG HD2 . 18391 2 449 . 1 1 70 70 ARG HD3 H 1 3.139 0.020 . 2 . . . A 778 ARG HD3 . 18391 2 450 . 1 1 70 70 ARG HE H 1 9.392 0.020 . 1 . . . A 778 ARG HE . 18391 2 451 . 1 1 70 70 ARG N N 15 123.436 0.3 . 1 . . . A 778 ARG N . 18391 2 452 . 1 1 70 70 ARG NE N 15 87.260 0.3 . 1 . . . A 778 ARG NE . 18391 2 453 . 1 1 71 71 PHE H H 1 8.884 0.020 . 1 . . . A 779 PHE H . 18391 2 454 . 1 1 71 71 PHE HA H 1 5.100 0.020 . 1 . . . A 779 PHE HA . 18391 2 455 . 1 1 71 71 PHE HB2 H 1 2.604 0.020 . 2 . . . A 779 PHE HB2 . 18391 2 456 . 1 1 71 71 PHE HB3 H 1 3.379 0.020 . 2 . . . A 779 PHE HB3 . 18391 2 457 . 1 1 71 71 PHE HD1 H 1 7.392 0.020 . 1 . . . A 779 PHE HD1 . 18391 2 458 . 1 1 71 71 PHE HD2 H 1 7.392 0.020 . 1 . . . A 779 PHE HD2 . 18391 2 459 . 1 1 71 71 PHE HE1 H 1 7.149 0.020 . 1 . . . A 779 PHE HE1 . 18391 2 460 . 1 1 71 71 PHE HE2 H 1 7.149 0.020 . 1 . . . A 779 PHE HE2 . 18391 2 461 . 1 1 71 71 PHE N N 15 122.520 0.3 . 1 . . . A 779 PHE N . 18391 2 462 . 1 1 72 72 ILE H H 1 8.865 0.020 . 1 . . . A 780 ILE H . 18391 2 463 . 1 1 72 72 ILE HA H 1 4.734 0.020 . 1 . . . A 780 ILE HA . 18391 2 464 . 1 1 72 72 ILE HB H 1 1.167 0.020 . 1 . . . A 780 ILE HB . 18391 2 465 . 1 1 72 72 ILE HG12 H 1 0.322 0.020 . 2 . . . A 780 ILE HG12 . 18391 2 466 . 1 1 72 72 ILE HG13 H 1 1.050 0.020 . 2 . . . A 780 ILE HG13 . 18391 2 467 . 1 1 72 72 ILE HG21 H 1 0.512 0.020 . 1 . . . A 780 ILE HG21 . 18391 2 468 . 1 1 72 72 ILE HG22 H 1 0.512 0.020 . 1 . . . A 780 ILE HG22 . 18391 2 469 . 1 1 72 72 ILE HG23 H 1 0.512 0.020 . 1 . . . A 780 ILE HG23 . 18391 2 470 . 1 1 72 72 ILE HD11 H 1 -0.493 0.020 . 1 . . . A 780 ILE HD11 . 18391 2 471 . 1 1 72 72 ILE HD12 H 1 -0.493 0.020 . 1 . . . A 780 ILE HD12 . 18391 2 472 . 1 1 72 72 ILE HD13 H 1 -0.493 0.020 . 1 . . . A 780 ILE HD13 . 18391 2 473 . 1 1 72 72 ILE N N 15 122.526 0.3 . 1 . . . A 780 ILE N . 18391 2 474 . 1 1 73 73 THR H H 1 8.182 0.020 . 1 . . . A 781 THR H . 18391 2 475 . 1 1 73 73 THR HA H 1 5.129 0.020 . 1 . . . A 781 THR HA . 18391 2 476 . 1 1 73 73 THR HB H 1 3.842 0.020 . 1 . . . A 781 THR HB . 18391 2 477 . 1 1 73 73 THR HG21 H 1 1.020 0.020 . 1 . . . A 781 THR HG21 . 18391 2 478 . 1 1 73 73 THR HG22 H 1 1.020 0.020 . 1 . . . A 781 THR HG22 . 18391 2 479 . 1 1 73 73 THR HG23 H 1 1.020 0.020 . 1 . . . A 781 THR HG23 . 18391 2 480 . 1 1 73 73 THR N N 15 121.806 0.3 . 1 . . . A 781 THR N . 18391 2 481 . 1 1 74 74 VAL H H 1 9.160 0.020 . 1 . . . A 782 VAL H . 18391 2 482 . 1 1 74 74 VAL HA H 1 5.297 0.020 . 1 . . . A 782 VAL HA . 18391 2 483 . 1 1 74 74 VAL HB H 1 1.938 0.020 . 1 . . . A 782 VAL HB . 18391 2 484 . 1 1 74 74 VAL HG11 H 1 0.751 0.020 . 2 . . . A 782 VAL HG11 . 18391 2 485 . 1 1 74 74 VAL HG12 H 1 0.751 0.020 . 2 . . . A 782 VAL HG12 . 18391 2 486 . 1 1 74 74 VAL HG13 H 1 0.751 0.020 . 2 . . . A 782 VAL HG13 . 18391 2 487 . 1 1 74 74 VAL HG21 H 1 0.922 0.020 . 2 . . . A 782 VAL HG21 . 18391 2 488 . 1 1 74 74 VAL HG22 H 1 0.922 0.020 . 2 . . . A 782 VAL HG22 . 18391 2 489 . 1 1 74 74 VAL HG23 H 1 0.922 0.020 . 2 . . . A 782 VAL HG23 . 18391 2 490 . 1 1 74 74 VAL N N 15 126.753 0.3 . 1 . . . A 782 VAL N . 18391 2 491 . 1 1 75 75 SER H H 1 8.742 0.020 . 1 . . . A 783 SER H . 18391 2 492 . 1 1 75 75 SER HA H 1 5.509 0.020 . 1 . . . A 783 SER HA . 18391 2 493 . 1 1 75 75 SER HB2 H 1 3.838 0.020 . 2 . . . A 783 SER HB2 . 18391 2 494 . 1 1 75 75 SER HB3 H 1 3.934 0.020 . 2 . . . A 783 SER HB3 . 18391 2 495 . 1 1 75 75 SER N N 15 117.286 0.3 . 1 . . . A 783 SER N . 18391 2 496 . 1 1 76 76 LYS H H 1 8.271 0.020 . 1 . . . A 784 LYS H . 18391 2 497 . 1 1 76 76 LYS HA H 1 4.528 0.020 . 1 . . . A 784 LYS HA . 18391 2 498 . 1 1 76 76 LYS HB2 H 1 1.760 0.020 . 2 . . . A 784 LYS HB2 . 18391 2 499 . 1 1 76 76 LYS HB3 H 1 1.990 0.020 . 2 . . . A 784 LYS HB3 . 18391 2 500 . 1 1 76 76 LYS HG2 H 1 1.282 0.020 . 2 . . . A 784 LYS HG2 . 18391 2 501 . 1 1 76 76 LYS HG3 H 1 1.348 0.020 . 2 . . . A 784 LYS HG3 . 18391 2 502 . 1 1 76 76 LYS N N 15 121.757 0.3 . 1 . . . A 784 LYS N . 18391 2 503 . 1 1 77 77 ARG H H 1 9.001 0.020 . 1 . . . A 785 ARG H . 18391 2 504 . 1 1 77 77 ARG HA H 1 4.312 0.020 . 1 . . . A 785 ARG HA . 18391 2 505 . 1 1 77 77 ARG HB2 H 1 1.760 0.020 . 2 . . . A 785 ARG HB2 . 18391 2 506 . 1 1 77 77 ARG HB3 H 1 1.865 0.020 . 2 . . . A 785 ARG HB3 . 18391 2 507 . 1 1 77 77 ARG HG2 H 1 1.622 0.020 . 1 . . . A 785 ARG HG2 . 18391 2 508 . 1 1 77 77 ARG HG3 H 1 1.622 0.020 . 1 . . . A 785 ARG HG3 . 18391 2 509 . 1 1 77 77 ARG N N 15 121.386 0.3 . 1 . . . A 785 ARG N . 18391 2 510 . 1 1 78 78 ALA H H 1 8.461 0.020 . 1 . . . A 786 ALA H . 18391 2 511 . 1 1 78 78 ALA HA H 1 4.320 0.020 . 1 . . . A 786 ALA HA . 18391 2 512 . 1 1 78 78 ALA HB1 H 1 1.390 0.020 . 1 . . . A 786 ALA HB1 . 18391 2 513 . 1 1 78 78 ALA HB2 H 1 1.390 0.020 . 1 . . . A 786 ALA HB2 . 18391 2 514 . 1 1 78 78 ALA HB3 H 1 1.390 0.020 . 1 . . . A 786 ALA HB3 . 18391 2 515 . 1 1 78 78 ALA N N 15 125.601 0.3 . 1 . . . A 786 ALA N . 18391 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 18391 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 'Assignments for 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' . . . 18391 3 3 '2D 1H-1H NOESY' . . . 18391 3 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 . 2 2 1 1 DGP H1' H 1 6.280 0.020 . 1 . . . A 801 DGP H1' . 18391 3 2 . 2 2 1 1 DGP H2' H 1 2.443 0.020 . 1 . . . A 801 DGP H2' . 18391 3 3 . 2 2 1 1 DGP H2'' H 1 2.765 0.020 . 1 . . . A 801 DGP H2'' . 18391 3 4 . 2 2 1 1 DGP H3' H 1 4.664 0.020 . 1 . . . A 801 DGP H3' . 18391 3 5 . 2 2 1 1 DGP H4' H 1 4.205 0.020 . 1 . . . A 801 DGP H4' . 18391 3 6 . 2 2 1 1 DGP H5' H 1 3.909 0.020 . 1 . . . A 801 DGP H5' . 18391 3 7 . 2 2 1 1 DGP H5'' H 1 3.909 0.020 . 1 . . . A 801 DGP H5'' . 18391 3 8 . 2 2 1 1 DGP H8 H 1 8.105 0.020 . 1 . . . A 801 DGP H8 . 18391 3 9 . 2 2 1 1 DGP HN21 H 1 6.310 0.020 . 1 . . . A 801 DGP HN21 . 18391 3 10 . 2 2 1 1 DGP HN22 H 1 6.310 0.020 . 1 . . . A 801 DGP HN22 . 18391 3 stop_ save_