data_18559 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18559 _Entry.Title ; Solution NMR structure of the PHD domain of human MLL5. Northeast structural genomics consortium target HR6512A. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-29 _Entry.Accession_date 2012-06-29 _Entry.Last_release_date . _Entry.Original_release_date . _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 SOLUTION _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 Alexander Lemak . . . 18559 2 Adelinda Yee . . . 18559 3 Scott Houliston . . . 18559 4 Maite Garcia . . . 18559 5 Hong Wu . . . 18559 6 Jinrong Min . . . 18559 7 Cheryl Arrowsmith . . . 18559 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 PSI3-Biology 'Northeast Structural Genomics Consortium' . 18559 2 'not applicable' 'Structural Genomics Consortium' . 18559 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NESG, Northeast structural genomics consortium, SGC, Structural Genomics Consortium' . 18559 'Zinc Finger, PHD domain, MLL5, histon-lysin methyltransferase, transcription,protein binding' . 18559 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18559 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 298 18559 '15N chemical shifts' 74 18559 '1H chemical shifts' 472 18559 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-19 2012-06-29 update BMRB 'update entry citation' 18559 1 . . 2012-07-31 2012-06-29 original author 'original release' 18559 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18560 hs356_22_132 18559 PDB 2LV9 'BMRB Entry Tracking System' 18559 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18559 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24130829 _Citation.Full_citation . _Citation.Title 'Solution NMR structure and histone binding of the PHD domain of human MLL5.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 8 _Citation.Journal_issue 10 _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 e77020 _Citation.Page_last e77020 _Citation.Year 2013 _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 Alexander Lemak . . . 18559 1 2 Adelinda Yee . . . 18559 1 3 Hong Wu . . . 18559 1 4 Damian Yap . . . 18559 1 5 Hong Zeng . . . 18559 1 6 Ludmila Dombrovski . . . 18559 1 7 Scott Houliston . . . 18559 1 8 Samuel Aparicio . . . 18559 1 9 Cheryl Arrowsmith . H. . 18559 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18559 _Assembly.ID 1 _Assembly.Name MLL5 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 MLL5 1 $MLL5 A . yes native no no . . . 18559 1 2 'ZINC ION_1' 2 $entity_ZN B . no native no no . . . 18559 1 3 'ZINC ION_2' 2 $entity_ZN C . no native no no . . . 18559 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 MLL5 1 CYS 31 31 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . MLL5 651 CYS SG . 'Zinc 1' 1 ZN ZN 18559 1 2 coordination single . 1 MLL5 1 CYS 33 33 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . MLL5 653 CYS SG . 'Zinc 1' 1 ZN ZN 18559 1 3 coordination single . 1 MLL5 1 CYS 56 56 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . MLL5 676 CYS SG . 'Zinc 1' 1 ZN ZN 18559 1 4 coordination single . 1 MLL5 1 CYS 45 45 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . MLL5 665 CYS SG . 'Zinc 2' 1 ZN ZN 18559 1 5 coordination single . 1 MLL5 1 CYS 48 48 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . MLL5 668 CYS SG . 'Zinc 2' 1 ZN ZN 18559 1 6 coordination single . 1 MLL5 1 CYS 70 70 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . MLL5 690 CYS SG . 'Zinc 2' 1 ZN ZN 18559 1 7 coordination single . 1 MLL5 1 CYS 73 73 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . MLL5 693 CYS SG . 'Zinc 2' 1 ZN ZN 18559 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MLL5 _Entity.Sf_category entity _Entity.Sf_framecode MLL5 _Entity.Entry_ID 18559 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MLL5 _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 ; MHHHHHHSSGRENLYFQGSE DGSYGTDVTRCICGFTHDDG YMICCDKCSVWQHIDCMGID RQHIPDTYLCERCQPRNLDK ERAVLLQRRKRENMSDGD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9318.508 _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 2LV9 . "Solution Nmr Structure Of The Phd Domain Of Human Mll5, Northeast Structural Genomics Consortium Target Hr6512a" . . . . . 100.00 98 100.00 100.00 2.30e-65 . . . . 18559 1 2 no PDB 4L58 . "Crystal Structure Of The Mll5 Phd Finger In Complex With H3k4me3" . . . . . 66.33 69 100.00 100.00 2.45e-39 . . . . 18559 1 3 no DBJ BAE28389 . "unnamed protein product [Mus musculus]" . . . . . 81.63 781 97.50 98.75 2.80e-50 . . . . 18559 1 4 no DBJ BAE35839 . "unnamed protein product [Mus musculus]" . . . . . 81.63 591 98.75 100.00 4.90e-51 . . . . 18559 1 5 no DBJ BAE43262 . "unnamed protein product [Mus musculus]" . . . . . 81.63 377 98.75 100.00 1.12e-52 . . . . 18559 1 6 no DBJ BAE88379 . "unnamed protein product [Macaca fascicularis]" . . . . . 78.57 99 100.00 100.00 1.63e-49 . . . . 18559 1 7 no EMBL CAH93210 . "hypothetical protein [Pongo abelii]" . . . . . 81.63 495 100.00 100.00 1.15e-50 . . . . 18559 1 8 no GB AAD04721 . "unknown [Homo sapiens]" . . . . . 81.63 574 100.00 100.00 1.27e-50 . . . . 18559 1 9 no GB AAF75564 . "HDCMC04P [Homo sapiens]" . . . . . 81.63 453 100.00 100.00 6.46e-51 . . . . 18559 1 10 no GB AAH01296 . "MLL5 protein, partial [Homo sapiens]" . . . . . 81.63 494 100.00 100.00 9.50e-51 . . . . 18559 1 11 no GB AAH36286 . "Mll5 protein, partial [Mus musculus]" . . . . . 81.63 494 98.75 100.00 1.36e-51 . . . . 18559 1 12 no GB AAH62583 . "MLL5 protein [Homo sapiens]" . . . . . 81.63 609 100.00 100.00 3.92e-52 . . . . 18559 1 13 no REF NP_001075920 . "histone-lysine N-methyltransferase 2E [Bos taurus]" . . . . . 81.63 1859 98.75 100.00 8.01e-51 . . . . 18559 1 14 no REF NP_001094321 . "histone-lysine N-methyltransferase 2E [Rattus norvegicus]" . . . . . 81.63 1856 98.75 100.00 1.06e-50 . . . . 18559 1 15 no REF NP_061152 . "histone-lysine N-methyltransferase 2E [Homo sapiens]" . . . . . 81.63 1858 100.00 100.00 2.79e-51 . . . . 18559 1 16 no REF NP_081260 . "histone-lysine N-methyltransferase 2E [Mus musculus]" . . . . . 81.63 1868 98.75 100.00 8.05e-51 . . . . 18559 1 17 no REF NP_891847 . "histone-lysine N-methyltransferase 2E [Homo sapiens]" . . . . . 81.63 1858 100.00 100.00 2.79e-51 . . . . 18559 1 18 no SP Q3UG20 . "RecName: Full=Histone-lysine N-methyltransferase 2E; Short=Lysine N-methyltransferase 2E; AltName: Full=Myeloid/lymphoid or mix" . . . . . 81.63 1868 98.75 100.00 8.05e-51 . . . . 18559 1 19 no SP Q8IZD2 . "RecName: Full=Histone-lysine N-methyltransferase 2E; Short=Lysine N-methyltransferase 2E; AltName: Full=Myeloid/lymphoid or mix" . . . . . 81.63 1858 100.00 100.00 2.79e-51 . . . . 18559 1 20 no TPG DAA30676 . "TPA: myeloid/lymphoid or mixed-lineage leukemia 5 [Bos taurus]" . . . . . 81.63 1859 98.75 100.00 8.01e-51 . . . . 18559 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 1 MET . 18559 1 2 2 HIS . 18559 1 3 3 HIS . 18559 1 4 4 HIS . 18559 1 5 5 HIS . 18559 1 6 6 HIS . 18559 1 7 7 HIS . 18559 1 8 8 SER . 18559 1 9 9 SER . 18559 1 10 10 GLY . 18559 1 11 11 ARG . 18559 1 12 12 GLU . 18559 1 13 13 ASN . 18559 1 14 14 LEU . 18559 1 15 15 TYR . 18559 1 16 16 PHE . 18559 1 17 17 GLN . 18559 1 18 18 GLY . 18559 1 19 19 SER . 18559 1 20 20 GLU . 18559 1 21 21 ASP . 18559 1 22 22 GLY . 18559 1 23 23 SER . 18559 1 24 24 TYR . 18559 1 25 25 GLY . 18559 1 26 26 THR . 18559 1 27 27 ASP . 18559 1 28 28 VAL . 18559 1 29 29 THR . 18559 1 30 30 ARG . 18559 1 31 31 CYS . 18559 1 32 32 ILE . 18559 1 33 33 CYS . 18559 1 34 34 GLY . 18559 1 35 35 PHE . 18559 1 36 36 THR . 18559 1 37 37 HIS . 18559 1 38 38 ASP . 18559 1 39 39 ASP . 18559 1 40 40 GLY . 18559 1 41 41 TYR . 18559 1 42 42 MET . 18559 1 43 43 ILE . 18559 1 44 44 CYS . 18559 1 45 45 CYS . 18559 1 46 46 ASP . 18559 1 47 47 LYS . 18559 1 48 48 CYS . 18559 1 49 49 SER . 18559 1 50 50 VAL . 18559 1 51 51 TRP . 18559 1 52 52 GLN . 18559 1 53 53 HIS . 18559 1 54 54 ILE . 18559 1 55 55 ASP . 18559 1 56 56 CYS . 18559 1 57 57 MET . 18559 1 58 58 GLY . 18559 1 59 59 ILE . 18559 1 60 60 ASP . 18559 1 61 61 ARG . 18559 1 62 62 GLN . 18559 1 63 63 HIS . 18559 1 64 64 ILE . 18559 1 65 65 PRO . 18559 1 66 66 ASP . 18559 1 67 67 THR . 18559 1 68 68 TYR . 18559 1 69 69 LEU . 18559 1 70 70 CYS . 18559 1 71 71 GLU . 18559 1 72 72 ARG . 18559 1 73 73 CYS . 18559 1 74 74 GLN . 18559 1 75 75 PRO . 18559 1 76 76 ARG . 18559 1 77 77 ASN . 18559 1 78 78 LEU . 18559 1 79 79 ASP . 18559 1 80 80 LYS . 18559 1 81 81 GLU . 18559 1 82 82 ARG . 18559 1 83 83 ALA . 18559 1 84 84 VAL . 18559 1 85 85 LEU . 18559 1 86 86 LEU . 18559 1 87 87 GLN . 18559 1 88 88 ARG . 18559 1 89 89 ARG . 18559 1 90 90 LYS . 18559 1 91 91 ARG . 18559 1 92 92 GLU . 18559 1 93 93 ASN . 18559 1 94 94 MET . 18559 1 95 95 SER . 18559 1 96 96 ASP . 18559 1 97 97 GLY . 18559 1 98 98 ASP . 18559 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 18559 1 . HIS 2 2 18559 1 . HIS 3 3 18559 1 . HIS 4 4 18559 1 . HIS 5 5 18559 1 . HIS 6 6 18559 1 . HIS 7 7 18559 1 . SER 8 8 18559 1 . SER 9 9 18559 1 . GLY 10 10 18559 1 . ARG 11 11 18559 1 . GLU 12 12 18559 1 . ASN 13 13 18559 1 . LEU 14 14 18559 1 . TYR 15 15 18559 1 . PHE 16 16 18559 1 . GLN 17 17 18559 1 . GLY 18 18 18559 1 . SER 19 19 18559 1 . GLU 20 20 18559 1 . ASP 21 21 18559 1 . GLY 22 22 18559 1 . SER 23 23 18559 1 . TYR 24 24 18559 1 . GLY 25 25 18559 1 . THR 26 26 18559 1 . ASP 27 27 18559 1 . VAL 28 28 18559 1 . THR 29 29 18559 1 . ARG 30 30 18559 1 . CYS 31 31 18559 1 . ILE 32 32 18559 1 . CYS 33 33 18559 1 . GLY 34 34 18559 1 . PHE 35 35 18559 1 . THR 36 36 18559 1 . HIS 37 37 18559 1 . ASP 38 38 18559 1 . ASP 39 39 18559 1 . GLY 40 40 18559 1 . TYR 41 41 18559 1 . MET 42 42 18559 1 . ILE 43 43 18559 1 . CYS 44 44 18559 1 . CYS 45 45 18559 1 . ASP 46 46 18559 1 . LYS 47 47 18559 1 . CYS 48 48 18559 1 . SER 49 49 18559 1 . VAL 50 50 18559 1 . TRP 51 51 18559 1 . GLN 52 52 18559 1 . HIS 53 53 18559 1 . ILE 54 54 18559 1 . ASP 55 55 18559 1 . CYS 56 56 18559 1 . MET 57 57 18559 1 . GLY 58 58 18559 1 . ILE 59 59 18559 1 . ASP 60 60 18559 1 . ARG 61 61 18559 1 . GLN 62 62 18559 1 . HIS 63 63 18559 1 . ILE 64 64 18559 1 . PRO 65 65 18559 1 . ASP 66 66 18559 1 . THR 67 67 18559 1 . TYR 68 68 18559 1 . LEU 69 69 18559 1 . CYS 70 70 18559 1 . GLU 71 71 18559 1 . ARG 72 72 18559 1 . CYS 73 73 18559 1 . GLN 74 74 18559 1 . PRO 75 75 18559 1 . ARG 76 76 18559 1 . ASN 77 77 18559 1 . LEU 78 78 18559 1 . ASP 79 79 18559 1 . LYS 80 80 18559 1 . GLU 81 81 18559 1 . ARG 82 82 18559 1 . ALA 83 83 18559 1 . VAL 84 84 18559 1 . LEU 85 85 18559 1 . LEU 86 86 18559 1 . GLN 87 87 18559 1 . ARG 88 88 18559 1 . ARG 89 89 18559 1 . LYS 90 90 18559 1 . ARG 91 91 18559 1 . GLU 92 92 18559 1 . ASN 93 93 18559 1 . MET 94 94 18559 1 . SER 95 95 18559 1 . ASP 96 96 18559 1 . GLY 97 97 18559 1 . ASP 98 98 18559 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18559 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 18559 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 18559 2 ZN 'Three letter code' 18559 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 ZN $chem_comp_ZN 18559 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 ZN ZN 18559 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 18559 _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 $MLL5 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18559 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 18559 _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 $MLL5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28b . . . . . . 18559 1 2 2 $entity_ZN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28b . . . . . . 18559 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 18559 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 18559 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18559 ZN [Zn++] SMILES CACTVS 3.341 18559 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18559 ZN [Zn+2] SMILES ACDLabs 10.04 18559 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18559 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18559 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 18559 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18559 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18559 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18559 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MLL5 '[U-13C; U-15N]' . . 1 $MLL5 . . 0.5 . . mM . . . . 18559 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 18559 1 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 18559 1 4 ZnSO4 'natural abundance' . . . . . . 10 . . uM . . . . 18559 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18559 1 6 NaN3 'natural abundance' . . . . . . 0.01 . . % . . . . 18559 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18559 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18559 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 18559 _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' 300 . mM 18559 1 pH 7.0 . pH 18559 1 pressure 1 . atm 18559 1 temperature 298 . K 18559 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18559 _Software.ID 1 _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' . . 18559 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18559 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18559 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18559 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 18559 2 stop_ save_ save_FMC _Software.Sf_category software _Software.Sf_framecode FMC _Software.Entry_ID 18559 _Software.ID 3 _Software.Name FMC _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lemak,Steren,Llinas, Arrowsmith' . . 18559 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18559 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18559 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18559 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18559 4 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 18559 _Software.ID 5 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 18559 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 18559 5 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18559 _Software.ID 6 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18559 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18559 6 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18559 _Software.ID 7 _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' . . 18559 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18559 7 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 18559 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18559 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18559 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18559 1 2 spectrometer_2 Bruker Avance . 800 . . . 18559 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 18559 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18559 1 6 '3D (H)CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18559 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18559 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 18559 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18559 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18559 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18559 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 18559 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 18559 1 2 '3D HNCA' . . . 18559 1 3 '3D CBCA(CO)NH' . . . 18559 1 4 '3D HBHA(CO)NH' . . . 18559 1 5 '3D HCCH-TOCSY' . . . 18559 1 6 '3D (H)CCH-TOCSY' . . . 18559 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 21 21 ASP HA H 1 4.563 0.005 . 1 . . . A 21 ASP HA . 18559 1 2 . 1 1 21 21 ASP HB2 H 1 2.642 0.005 . 2 . . . A 21 ASP HB2 . 18559 1 3 . 1 1 21 21 ASP HB3 H 1 2.642 0.005 . 2 . . . A 21 ASP HB3 . 18559 1 4 . 1 1 21 21 ASP C C 13 176.724 0.05 . 1 . . . A 21 ASP C . 18559 1 5 . 1 1 21 21 ASP CA C 13 54.565 0.05 . 1 . . . A 21 ASP CA . 18559 1 6 . 1 1 21 21 ASP CB C 13 41.190 0.05 . 1 . . . A 21 ASP CB . 18559 1 7 . 1 1 22 22 GLY H H 1 8.210 0.005 . 1 . . . A 22 GLY H . 18559 1 8 . 1 1 22 22 GLY HA2 H 1 3.868 0.005 . 2 . . . A 22 GLY HA2 . 18559 1 9 . 1 1 22 22 GLY HA3 H 1 3.868 0.005 . 2 . . . A 22 GLY HA3 . 18559 1 10 . 1 1 22 22 GLY C C 13 174.109 0.05 . 1 . . . A 22 GLY C . 18559 1 11 . 1 1 22 22 GLY CA C 13 45.276 0.05 . 1 . . . A 22 GLY CA . 18559 1 12 . 1 1 22 22 GLY N N 15 108.824 0.03 . 1 . . . A 22 GLY N . 18559 1 13 . 1 1 23 23 SER H H 1 8.005 0.005 . 1 . . . A 23 SER H . 18559 1 14 . 1 1 23 23 SER N N 15 112.987 0.03 . 1 . . . A 23 SER N . 18559 1 15 . 1 1 26 26 THR HA H 1 4.272 0.005 . 1 . . . A 26 THR HA . 18559 1 16 . 1 1 26 26 THR HB H 1 4.181 0.005 . 1 . . . A 26 THR HB . 18559 1 17 . 1 1 26 26 THR HG21 H 1 1.141 0.005 . 1 . . . A 26 THR HG21 . 18559 1 18 . 1 1 26 26 THR HG22 H 1 1.141 0.005 . 1 . . . A 26 THR HG22 . 18559 1 19 . 1 1 26 26 THR HG23 H 1 1.141 0.005 . 1 . . . A 26 THR HG23 . 18559 1 20 . 1 1 26 26 THR C C 13 174.409 0.05 . 1 . . . A 26 THR C . 18559 1 21 . 1 1 26 26 THR CA C 13 61.865 0.05 . 1 . . . A 26 THR CA . 18559 1 22 . 1 1 26 26 THR CB C 13 69.765 0.05 . 1 . . . A 26 THR CB . 18559 1 23 . 1 1 26 26 THR CG2 C 13 21.590 0.05 . 1 . . . A 26 THR CG2 . 18559 1 24 . 1 1 27 27 ASP H H 1 8.318 0.005 . 1 . . . A 27 ASP H . 18559 1 25 . 1 1 27 27 ASP HA H 1 4.712 0.005 . 1 . . . A 27 ASP HA . 18559 1 26 . 1 1 27 27 ASP HB2 H 1 2.598 0.005 . 2 . . . A 27 ASP HB2 . 18559 1 27 . 1 1 27 27 ASP HB3 H 1 2.522 0.005 . 2 . . . A 27 ASP HB3 . 18559 1 28 . 1 1 27 27 ASP C C 13 175.798 0.05 . 1 . . . A 27 ASP C . 18559 1 29 . 1 1 27 27 ASP CA C 13 54.429 0.05 . 1 . . . A 27 ASP CA . 18559 1 30 . 1 1 27 27 ASP CB C 13 41.299 0.05 . 1 . . . A 27 ASP CB . 18559 1 31 . 1 1 27 27 ASP N N 15 122.453 0.03 . 1 . . . A 27 ASP N . 18559 1 32 . 1 1 28 28 VAL H H 1 8.678 0.005 . 1 . . . A 28 VAL H . 18559 1 33 . 1 1 28 28 VAL HA H 1 4.185 0.005 . 1 . . . A 28 VAL HA . 18559 1 34 . 1 1 28 28 VAL HB H 1 2.153 0.005 . 1 . . . A 28 VAL HB . 18559 1 35 . 1 1 28 28 VAL HG11 H 1 0.844 0.005 . 2 . . . A 28 VAL HG11 . 18559 1 36 . 1 1 28 28 VAL HG12 H 1 0.844 0.005 . 2 . . . A 28 VAL HG12 . 18559 1 37 . 1 1 28 28 VAL HG13 H 1 0.844 0.005 . 2 . . . A 28 VAL HG13 . 18559 1 38 . 1 1 28 28 VAL HG21 H 1 0.887 0.005 . 2 . . . A 28 VAL HG21 . 18559 1 39 . 1 1 28 28 VAL HG22 H 1 0.887 0.005 . 2 . . . A 28 VAL HG22 . 18559 1 40 . 1 1 28 28 VAL HG23 H 1 0.887 0.005 . 2 . . . A 28 VAL HG23 . 18559 1 41 . 1 1 28 28 VAL C C 13 175.117 0.05 . 1 . . . A 28 VAL C . 18559 1 42 . 1 1 28 28 VAL CA C 13 62.165 0.05 . 1 . . . A 28 VAL CA . 18559 1 43 . 1 1 28 28 VAL CB C 13 33.754 0.05 . 1 . . . A 28 VAL CB . 18559 1 44 . 1 1 28 28 VAL CG1 C 13 21.263 0.05 . 2 . . . A 28 VAL CG1 . 18559 1 45 . 1 1 28 28 VAL CG2 C 13 20.828 0.05 . 2 . . . A 28 VAL CG2 . 18559 1 46 . 1 1 28 28 VAL N N 15 121.653 0.03 . 1 . . . A 28 VAL N . 18559 1 47 . 1 1 29 29 THR H H 1 8.270 0.005 . 1 . . . A 29 THR H . 18559 1 48 . 1 1 29 29 THR HA H 1 4.785 0.005 . 1 . . . A 29 THR HA . 18559 1 49 . 1 1 29 29 THR HB H 1 3.800 0.005 . 1 . . . A 29 THR HB . 18559 1 50 . 1 1 29 29 THR HG21 H 1 0.780 0.005 . 1 . . . A 29 THR HG21 . 18559 1 51 . 1 1 29 29 THR HG22 H 1 0.780 0.005 . 1 . . . A 29 THR HG22 . 18559 1 52 . 1 1 29 29 THR HG23 H 1 0.780 0.005 . 1 . . . A 29 THR HG23 . 18559 1 53 . 1 1 29 29 THR C C 13 173.592 0.05 . 1 . . . A 29 THR C . 18559 1 54 . 1 1 29 29 THR CA C 13 61.934 0.05 . 1 . . . A 29 THR CA . 18559 1 55 . 1 1 29 29 THR CB C 13 69.275 0.05 . 1 . . . A 29 THR CB . 18559 1 56 . 1 1 29 29 THR CG2 C 13 20.936 0.05 . 1 . . . A 29 THR CG2 . 18559 1 57 . 1 1 29 29 THR N N 15 122.861 0.03 . 1 . . . A 29 THR N . 18559 1 58 . 1 1 30 30 ARG H H 1 8.674 0.005 . 1 . . . A 30 ARG H . 18559 1 59 . 1 1 30 30 ARG HA H 1 4.215 0.005 . 1 . . . A 30 ARG HA . 18559 1 60 . 1 1 30 30 ARG HB2 H 1 1.865 0.005 . 2 . . . A 30 ARG HB2 . 18559 1 61 . 1 1 30 30 ARG HB3 H 1 1.360 0.005 . 2 . . . A 30 ARG HB3 . 18559 1 62 . 1 1 30 30 ARG HD2 H 1 3.126 0.005 . 2 . . . A 30 ARG HD2 . 18559 1 63 . 1 1 30 30 ARG HD3 H 1 3.126 0.005 . 2 . . . A 30 ARG HD3 . 18559 1 64 . 1 1 30 30 ARG C C 13 171.875 0.05 . 1 . . . A 30 ARG C . 18559 1 65 . 1 1 30 30 ARG CA C 13 56.363 0.05 . 1 . . . A 30 ARG CA . 18559 1 66 . 1 1 30 30 ARG CB C 13 29.627 0.05 . 1 . . . A 30 ARG CB . 18559 1 67 . 1 1 30 30 ARG CD C 13 43.314 0.05 . 1 . . . A 30 ARG CD . 18559 1 68 . 1 1 30 30 ARG N N 15 130.046 0.03 . 1 . . . A 30 ARG N . 18559 1 69 . 1 1 31 31 CYS H H 1 9.699 0.005 . 1 . . . A 31 CYS H . 18559 1 70 . 1 1 31 31 CYS HA H 1 4.685 0.005 . 1 . . . A 31 CYS HA . 18559 1 71 . 1 1 31 31 CYS HB2 H 1 2.468 0.005 . 2 . . . A 31 CYS HB2 . 18559 1 72 . 1 1 31 31 CYS HB3 H 1 3.328 0.005 . 2 . . . A 31 CYS HB3 . 18559 1 73 . 1 1 31 31 CYS C C 13 176.670 0.05 . 1 . . . A 31 CYS C . 18559 1 74 . 1 1 31 31 CYS CA C 13 58.297 0.05 . 1 . . . A 31 CYS CA . 18559 1 75 . 1 1 31 31 CYS CB C 13 31.438 0.05 . 1 . . . A 31 CYS CB . 18559 1 76 . 1 1 31 31 CYS N N 15 129.467 0.03 . 1 . . . A 31 CYS N . 18559 1 77 . 1 1 32 32 ILE H H 1 8.339 0.005 . 1 . . . A 32 ILE H . 18559 1 78 . 1 1 32 32 ILE HA H 1 4.172 0.005 . 1 . . . A 32 ILE HA . 18559 1 79 . 1 1 32 32 ILE HB H 1 1.961 0.005 . 1 . . . A 32 ILE HB . 18559 1 80 . 1 1 32 32 ILE HG12 H 1 1.456 0.005 . 2 . . . A 32 ILE HG12 . 18559 1 81 . 1 1 32 32 ILE HG13 H 1 1.456 0.005 . 2 . . . A 32 ILE HG13 . 18559 1 82 . 1 1 32 32 ILE HG21 H 1 0.948 0.005 . 1 . . . A 32 ILE HG21 . 18559 1 83 . 1 1 32 32 ILE HG22 H 1 0.948 0.005 . 1 . . . A 32 ILE HG22 . 18559 1 84 . 1 1 32 32 ILE HG23 H 1 0.948 0.005 . 1 . . . A 32 ILE HG23 . 18559 1 85 . 1 1 32 32 ILE HD11 H 1 0.812 0.005 . 1 . . . A 32 ILE HD11 . 18559 1 86 . 1 1 32 32 ILE HD12 H 1 0.812 0.005 . 1 . . . A 32 ILE HD12 . 18559 1 87 . 1 1 32 32 ILE HD13 H 1 0.812 0.005 . 1 . . . A 32 ILE HD13 . 18559 1 88 . 1 1 32 32 ILE C C 13 175.689 0.05 . 1 . . . A 32 ILE C . 18559 1 89 . 1 1 32 32 ILE CA C 13 64.153 0.05 . 1 . . . A 32 ILE CA . 18559 1 90 . 1 1 32 32 ILE CB C 13 38.248 0.05 . 1 . . . A 32 ILE CB . 18559 1 91 . 1 1 32 32 ILE CG1 C 13 25.812 0.05 . 1 . . . A 32 ILE CG1 . 18559 1 92 . 1 1 32 32 ILE CG2 C 13 17.559 0.05 . 1 . . . A 32 ILE CG2 . 18559 1 93 . 1 1 32 32 ILE CD1 C 13 15.107 0.05 . 1 . . . A 32 ILE CD1 . 18559 1 94 . 1 1 32 32 ILE N N 15 124.411 0.03 . 1 . . . A 32 ILE N . 18559 1 95 . 1 1 33 33 CYS H H 1 7.551 0.005 . 1 . . . A 33 CYS H . 18559 1 96 . 1 1 33 33 CYS HA H 1 4.357 0.005 . 1 . . . A 33 CYS HA . 18559 1 97 . 1 1 33 33 CYS HB2 H 1 3.098 0.005 . 2 . . . A 33 CYS HB2 . 18559 1 98 . 1 1 33 33 CYS HB3 H 1 3.431 0.005 . 2 . . . A 33 CYS HB3 . 18559 1 99 . 1 1 33 33 CYS C C 13 175.144 0.05 . 1 . . . A 33 CYS C . 18559 1 100 . 1 1 33 33 CYS CA C 13 58.188 0.05 . 1 . . . A 33 CYS CA . 18559 1 101 . 1 1 33 33 CYS CB C 13 31.901 0.05 . 1 . . . A 33 CYS CB . 18559 1 102 . 1 1 33 33 CYS N N 15 118.895 0.03 . 1 . . . A 33 CYS N . 18559 1 103 . 1 1 34 34 GLY H H 1 7.179 0.005 . 1 . . . A 34 GLY H . 18559 1 104 . 1 1 34 34 GLY HA2 H 1 3.840 0.005 . 2 . . . A 34 GLY HA2 . 18559 1 105 . 1 1 34 34 GLY HA3 H 1 3.606 0.005 . 2 . . . A 34 GLY HA3 . 18559 1 106 . 1 1 34 34 GLY C C 13 173.891 0.05 . 1 . . . A 34 GLY C . 18559 1 107 . 1 1 34 34 GLY CA C 13 45.916 0.05 . 1 . . . A 34 GLY CA . 18559 1 108 . 1 1 34 34 GLY N N 15 107.002 0.03 . 1 . . . A 34 GLY N . 18559 1 109 . 1 1 35 35 PHE H H 1 9.044 0.005 . 1 . . . A 35 PHE H . 18559 1 110 . 1 1 35 35 PHE HA H 1 5.116 0.005 . 1 . . . A 35 PHE HA . 18559 1 111 . 1 1 35 35 PHE HB2 H 1 3.541 0.005 . 2 . . . A 35 PHE HB2 . 18559 1 112 . 1 1 35 35 PHE HB3 H 1 3.399 0.005 . 2 . . . A 35 PHE HB3 . 18559 1 113 . 1 1 35 35 PHE HD1 H 1 7.392 0.005 . 3 . . . A 35 PHE HD1 . 18559 1 114 . 1 1 35 35 PHE HD2 H 1 7.392 0.005 . 3 . . . A 35 PHE HD2 . 18559 1 115 . 1 1 35 35 PHE C C 13 178.277 0.05 . 1 . . . A 35 PHE C . 18559 1 116 . 1 1 35 35 PHE CA C 13 57.180 0.05 . 1 . . . A 35 PHE CA . 18559 1 117 . 1 1 35 35 PHE CB C 13 41.272 0.05 . 1 . . . A 35 PHE CB . 18559 1 118 . 1 1 35 35 PHE CD1 C 13 132.234 0.05 . 3 . . . A 35 PHE CD1 . 18559 1 119 . 1 1 35 35 PHE CD2 C 13 132.234 0.05 . 3 . . . A 35 PHE CD2 . 18559 1 120 . 1 1 35 35 PHE N N 15 121.857 0.03 . 1 . . . A 35 PHE N . 18559 1 121 . 1 1 36 36 THR H H 1 8.958 0.005 . 1 . . . A 36 THR H . 18559 1 122 . 1 1 36 36 THR HA H 1 4.429 0.005 . 1 . . . A 36 THR HA . 18559 1 123 . 1 1 36 36 THR HB H 1 4.620 0.005 . 1 . . . A 36 THR HB . 18559 1 124 . 1 1 36 36 THR HG21 H 1 1.099 0.005 . 1 . . . A 36 THR HG21 . 18559 1 125 . 1 1 36 36 THR HG22 H 1 1.099 0.005 . 1 . . . A 36 THR HG22 . 18559 1 126 . 1 1 36 36 THR HG23 H 1 1.099 0.005 . 1 . . . A 36 THR HG23 . 18559 1 127 . 1 1 36 36 THR C C 13 174.245 0.05 . 1 . . . A 36 THR C . 18559 1 128 . 1 1 36 36 THR CA C 13 60.789 0.05 . 1 . . . A 36 THR CA . 18559 1 129 . 1 1 36 36 THR CB C 13 69.071 0.05 . 1 . . . A 36 THR CB . 18559 1 130 . 1 1 36 36 THR CG2 C 13 21.536 0.05 . 1 . . . A 36 THR CG2 . 18559 1 131 . 1 1 36 36 THR N N 15 108.756 0.03 . 1 . . . A 36 THR N . 18559 1 132 . 1 1 37 37 HIS H H 1 7.667 0.005 . 1 . . . A 37 HIS H . 18559 1 133 . 1 1 37 37 HIS HA H 1 4.524 0.005 . 1 . . . A 37 HIS HA . 18559 1 134 . 1 1 37 37 HIS HB2 H 1 3.000 0.005 . 2 . . . A 37 HIS HB2 . 18559 1 135 . 1 1 37 37 HIS HB3 H 1 3.000 0.005 . 2 . . . A 37 HIS HB3 . 18559 1 136 . 1 1 37 37 HIS HD2 H 1 6.355 0.005 . 1 . . . A 37 HIS HD2 . 18559 1 137 . 1 1 37 37 HIS C C 13 173.237 0.05 . 1 . . . A 37 HIS C . 18559 1 138 . 1 1 37 37 HIS CA C 13 55.818 0.05 . 1 . . . A 37 HIS CA . 18559 1 139 . 1 1 37 37 HIS CB C 13 31.330 0.05 . 1 . . . A 37 HIS CB . 18559 1 140 . 1 1 37 37 HIS CD2 C 13 116.675 0.05 . 1 . . . A 37 HIS CD2 . 18559 1 141 . 1 1 37 37 HIS N N 15 118.707 0.03 . 1 . . . A 37 HIS N . 18559 1 142 . 1 1 38 38 ASP H H 1 8.625 0.005 . 1 . . . A 38 ASP H . 18559 1 143 . 1 1 38 38 ASP HA H 1 5.059 0.005 . 1 . . . A 38 ASP HA . 18559 1 144 . 1 1 38 38 ASP HB2 H 1 2.730 0.005 . 2 . . . A 38 ASP HB2 . 18559 1 145 . 1 1 38 38 ASP HB3 H 1 2.444 0.005 . 2 . . . A 38 ASP HB3 . 18559 1 146 . 1 1 38 38 ASP C C 13 177.242 0.05 . 1 . . . A 38 ASP C . 18559 1 147 . 1 1 38 38 ASP CA C 13 52.903 0.05 . 1 . . . A 38 ASP CA . 18559 1 148 . 1 1 38 38 ASP CB C 13 41.190 0.05 . 1 . . . A 38 ASP CB . 18559 1 149 . 1 1 38 38 ASP N N 15 121.670 0.03 . 1 . . . A 38 ASP N . 18559 1 150 . 1 1 39 39 ASP H H 1 7.485 0.005 . 1 . . . A 39 ASP H . 18559 1 151 . 1 1 39 39 ASP HA H 1 4.685 0.005 . 1 . . . A 39 ASP HA . 18559 1 152 . 1 1 39 39 ASP HB2 H 1 3.098 0.005 . 2 . . . A 39 ASP HB2 . 18559 1 153 . 1 1 39 39 ASP HB3 H 1 2.155 0.005 . 2 . . . A 39 ASP HB3 . 18559 1 154 . 1 1 39 39 ASP C C 13 177.078 0.05 . 1 . . . A 39 ASP C . 18559 1 155 . 1 1 39 39 ASP CA C 13 52.631 0.05 . 1 . . . A 39 ASP CA . 18559 1 156 . 1 1 39 39 ASP CB C 13 42.198 0.05 . 1 . . . A 39 ASP CB . 18559 1 157 . 1 1 39 39 ASP N N 15 125.960 0.03 . 1 . . . A 39 ASP N . 18559 1 158 . 1 1 40 40 GLY H H 1 9.106 0.005 . 1 . . . A 40 GLY H . 18559 1 159 . 1 1 40 40 GLY HA2 H 1 3.978 0.005 . 2 . . . A 40 GLY HA2 . 18559 1 160 . 1 1 40 40 GLY HA3 H 1 3.381 0.005 . 2 . . . A 40 GLY HA3 . 18559 1 161 . 1 1 40 40 GLY C C 13 173.810 0.05 . 1 . . . A 40 GLY C . 18559 1 162 . 1 1 40 40 GLY CA C 13 45.031 0.05 . 1 . . . A 40 GLY CA . 18559 1 163 . 1 1 40 40 GLY N N 15 110.058 0.03 . 1 . . . A 40 GLY N . 18559 1 164 . 1 1 41 41 TYR H H 1 8.206 0.005 . 1 . . . A 41 TYR H . 18559 1 165 . 1 1 41 41 TYR HA H 1 4.739 0.005 . 1 . . . A 41 TYR HA . 18559 1 166 . 1 1 41 41 TYR HB2 H 1 2.844 0.005 . 2 . . . A 41 TYR HB2 . 18559 1 167 . 1 1 41 41 TYR HB3 H 1 2.763 0.005 . 2 . . . A 41 TYR HB3 . 18559 1 168 . 1 1 41 41 TYR HD1 H 1 6.914 0.005 . 3 . . . A 41 TYR HD1 . 18559 1 169 . 1 1 41 41 TYR HD2 H 1 6.914 0.005 . 3 . . . A 41 TYR HD2 . 18559 1 170 . 1 1 41 41 TYR HE1 H 1 6.730 0.005 . 3 . . . A 41 TYR HE1 . 18559 1 171 . 1 1 41 41 TYR HE2 H 1 6.730 0.005 . 3 . . . A 41 TYR HE2 . 18559 1 172 . 1 1 41 41 TYR C C 13 174.027 0.05 . 1 . . . A 41 TYR C . 18559 1 173 . 1 1 41 41 TYR CA C 13 57.207 0.05 . 1 . . . A 41 TYR CA . 18559 1 174 . 1 1 41 41 TYR CB C 13 39.392 0.05 . 1 . . . A 41 TYR CB . 18559 1 175 . 1 1 41 41 TYR CD1 C 13 132.998 0.05 . 3 . . . A 41 TYR CD1 . 18559 1 176 . 1 1 41 41 TYR CD2 C 13 132.998 0.05 . 3 . . . A 41 TYR CD2 . 18559 1 177 . 1 1 41 41 TYR CE1 C 13 119.295 0.05 . 3 . . . A 41 TYR CE1 . 18559 1 178 . 1 1 41 41 TYR CE2 C 13 119.295 0.05 . 3 . . . A 41 TYR CE2 . 18559 1 179 . 1 1 41 41 TYR N N 15 121.891 0.03 . 1 . . . A 41 TYR N . 18559 1 180 . 1 1 42 42 MET H H 1 8.733 0.005 . 1 . . . A 42 MET H . 18559 1 181 . 1 1 42 42 MET HA H 1 5.566 0.005 . 1 . . . A 42 MET HA . 18559 1 182 . 1 1 42 42 MET HB2 H 1 1.920 0.005 . 2 . . . A 42 MET HB2 . 18559 1 183 . 1 1 42 42 MET HB3 H 1 2.179 0.005 . 2 . . . A 42 MET HB3 . 18559 1 184 . 1 1 42 42 MET HG2 H 1 2.306 0.005 . 2 . . . A 42 MET HG2 . 18559 1 185 . 1 1 42 42 MET HG3 H 1 2.518 0.005 . 2 . . . A 42 MET HG3 . 18559 1 186 . 1 1 42 42 MET HE1 H 1 1.436 0.005 . 1 . . . A 42 MET HE1 . 18559 1 187 . 1 1 42 42 MET HE2 H 1 1.436 0.005 . 1 . . . A 42 MET HE2 . 18559 1 188 . 1 1 42 42 MET HE3 H 1 1.436 0.005 . 1 . . . A 42 MET HE3 . 18559 1 189 . 1 1 42 42 MET C C 13 174.436 0.05 . 1 . . . A 42 MET C . 18559 1 190 . 1 1 42 42 MET CA C 13 54.156 0.05 . 1 . . . A 42 MET CA . 18559 1 191 . 1 1 42 42 MET CB C 13 35.742 0.05 . 1 . . . A 42 MET CB . 18559 1 192 . 1 1 42 42 MET CG C 13 32.078 0.05 . 1 . . . A 42 MET CG . 18559 1 193 . 1 1 42 42 MET CE C 13 15.584 0.05 . 1 . . . A 42 MET CE . 18559 1 194 . 1 1 42 42 MET N N 15 122.521 0.03 . 1 . . . A 42 MET N . 18559 1 195 . 1 1 43 43 ILE H H 1 9.315 0.005 . 1 . . . A 43 ILE H . 18559 1 196 . 1 1 43 43 ILE HA H 1 4.514 0.005 . 1 . . . A 43 ILE HA . 18559 1 197 . 1 1 43 43 ILE HB H 1 1.130 0.005 . 1 . . . A 43 ILE HB . 18559 1 198 . 1 1 43 43 ILE HG12 H 1 1.268 0.005 . 2 . . . A 43 ILE HG12 . 18559 1 199 . 1 1 43 43 ILE HG13 H 1 0.438 0.005 . 2 . . . A 43 ILE HG13 . 18559 1 200 . 1 1 43 43 ILE HG21 H 1 0.389 0.005 . 1 . . . A 43 ILE HG21 . 18559 1 201 . 1 1 43 43 ILE HG22 H 1 0.389 0.005 . 1 . . . A 43 ILE HG22 . 18559 1 202 . 1 1 43 43 ILE HG23 H 1 0.389 0.005 . 1 . . . A 43 ILE HG23 . 18559 1 203 . 1 1 43 43 ILE HD11 H 1 -0.117 0.005 . 1 . . . A 43 ILE HD11 . 18559 1 204 . 1 1 43 43 ILE HD12 H 1 -0.117 0.005 . 1 . . . A 43 ILE HD12 . 18559 1 205 . 1 1 43 43 ILE HD13 H 1 -0.117 0.005 . 1 . . . A 43 ILE HD13 . 18559 1 206 . 1 1 43 43 ILE C C 13 170.30 0.05 . 1 . . . A 43 ILE C . 18559 1 207 . 1 1 43 43 ILE CA C 13 60.068 0.05 . 1 . . . A 43 ILE CA . 18559 1 208 . 1 1 43 43 ILE CB C 13 42.634 0.05 . 1 . . . A 43 ILE CB . 18559 1 209 . 1 1 43 43 ILE CG1 C 13 28.196 0.05 . 1 . . . A 43 ILE CG1 . 18559 1 210 . 1 1 43 43 ILE CG2 C 13 15.189 0.05 . 1 . . . A 43 ILE CG2 . 18559 1 211 . 1 1 43 43 ILE CD1 C 13 12.737 0.05 . 1 . . . A 43 ILE CD1 . 18559 1 212 . 1 1 43 43 ILE N N 15 121.329 0.03 . 1 . . . A 43 ILE N . 18559 1 213 . 1 1 44 44 CYS H H 1 7.594 0.005 . 1 . . . A 44 CYS H . 18559 1 214 . 1 1 44 44 CYS HA H 1 4.344 0.005 . 1 . . . A 44 CYS HA . 18559 1 215 . 1 1 44 44 CYS HB2 H 1 1.402 0.005 . 2 . . . A 44 CYS HB2 . 18559 1 216 . 1 1 44 44 CYS HB3 H 1 -0.094 0.005 . 2 . . . A 44 CYS HB3 . 18559 1 217 . 1 1 44 44 CYS C C 13 174.218 0.05 . 1 . . . A 44 CYS C . 18559 1 218 . 1 1 44 44 CYS CA C 13 55.954 0.05 . 1 . . . A 44 CYS CA . 18559 1 219 . 1 1 44 44 CYS CB C 13 27.576 0.05 . 1 . . . A 44 CYS CB . 18559 1 220 . 1 1 44 44 CYS N N 15 126.726 0.03 . 1 . . . A 44 CYS N . 18559 1 221 . 1 1 45 45 CYS H H 1 8.866 0.005 . 1 . . . A 45 CYS H . 18559 1 222 . 1 1 45 45 CYS HA H 1 4.271 0.005 . 1 . . . A 45 CYS HA . 18559 1 223 . 1 1 45 45 CYS HB2 H 1 2.676 0.005 . 2 . . . A 45 CYS HB2 . 18559 1 224 . 1 1 45 45 CYS HB3 H 1 3.239 0.005 . 2 . . . A 45 CYS HB3 . 18559 1 225 . 1 1 45 45 CYS C C 13 177.187 0.05 . 1 . . . A 45 CYS C . 18559 1 226 . 1 1 45 45 CYS CA C 13 60.122 0.05 . 1 . . . A 45 CYS CA . 18559 1 227 . 1 1 45 45 CYS CB C 13 31.077 0.05 . 1 . . . A 45 CYS CB . 18559 1 228 . 1 1 45 45 CYS N N 15 129.654 0.03 . 1 . . . A 45 CYS N . 18559 1 229 . 1 1 46 46 ASP H H 1 9.532 0.005 . 1 . . . A 46 ASP H . 18559 1 230 . 1 1 46 46 ASP HA H 1 4.338 0.005 . 1 . . . A 46 ASP HA . 18559 1 231 . 1 1 46 46 ASP HB2 H 1 2.627 0.005 . 2 . . . A 46 ASP HB2 . 18559 1 232 . 1 1 46 46 ASP HB3 H 1 2.550 0.005 . 2 . . . A 46 ASP HB3 . 18559 1 233 . 1 1 46 46 ASP C C 13 175.934 0.05 . 1 . . . A 46 ASP C . 18559 1 234 . 1 1 46 46 ASP CA C 13 57.480 0.05 . 1 . . . A 46 ASP CA . 18559 1 235 . 1 1 46 46 ASP CB C 13 42.511 0.05 . 1 . . . A 46 ASP CB . 18559 1 236 . 1 1 46 46 ASP N N 15 131.136 0.03 . 1 . . . A 46 ASP N . 18559 1 237 . 1 1 47 47 LYS H H 1 8.769 0.005 . 1 . . . A 47 LYS H . 18559 1 238 . 1 1 47 47 LYS HA H 1 4.419 0.005 . 1 . . . A 47 LYS HA . 18559 1 239 . 1 1 47 47 LYS HB2 H 1 1.712 0.005 . 2 . . . A 47 LYS HB2 . 18559 1 240 . 1 1 47 47 LYS HB3 H 1 2.342 0.005 . 2 . . . A 47 LYS HB3 . 18559 1 241 . 1 1 47 47 LYS HG2 H 1 1.267 0.005 . 2 . . . A 47 LYS HG2 . 18559 1 242 . 1 1 47 47 LYS HG3 H 1 1.267 0.005 . 2 . . . A 47 LYS HG3 . 18559 1 243 . 1 1 47 47 LYS HD2 H 1 1.610 0.005 . 2 . . . A 47 LYS HD2 . 18559 1 244 . 1 1 47 47 LYS HD3 H 1 1.704 0.005 . 2 . . . A 47 LYS HD3 . 18559 1 245 . 1 1 47 47 LYS HE2 H 1 2.914 0.005 . 2 . . . A 47 LYS HE2 . 18559 1 246 . 1 1 47 47 LYS HE3 H 1 2.914 0.005 . 2 . . . A 47 LYS HE3 . 18559 1 247 . 1 1 47 47 LYS C C 13 177.351 0.05 . 1 . . . A 47 LYS C . 18559 1 248 . 1 1 47 47 LYS CA C 13 58.406 0.05 . 1 . . . A 47 LYS CA . 18559 1 249 . 1 1 47 47 LYS CB C 13 33.999 0.05 . 1 . . . A 47 LYS CB . 18559 1 250 . 1 1 47 47 LYS CG C 13 25.690 0.05 . 1 . . . A 47 LYS CG . 18559 1 251 . 1 1 47 47 LYS CD C 13 29.191 0.05 . 1 . . . A 47 LYS CD . 18559 1 252 . 1 1 47 47 LYS CE C 13 42.143 0.05 . 1 . . . A 47 LYS CE . 18559 1 253 . 1 1 47 47 LYS N N 15 120.648 0.03 . 1 . . . A 47 LYS N . 18559 1 254 . 1 1 48 48 CYS H H 1 8.454 0.005 . 1 . . . A 48 CYS H . 18559 1 255 . 1 1 48 48 CYS HA H 1 4.859 0.005 . 1 . . . A 48 CYS HA . 18559 1 256 . 1 1 48 48 CYS HB2 H 1 3.148 0.005 . 2 . . . A 48 CYS HB2 . 18559 1 257 . 1 1 48 48 CYS HB3 H 1 2.339 0.005 . 2 . . . A 48 CYS HB3 . 18559 1 258 . 1 1 48 48 CYS C C 13 176.261 0.05 . 1 . . . A 48 CYS C . 18559 1 259 . 1 1 48 48 CYS CA C 13 59.333 0.05 . 1 . . . A 48 CYS CA . 18559 1 260 . 1 1 48 48 CYS CB C 13 31.616 0.05 . 1 . . . A 48 CYS CB . 18559 1 261 . 1 1 48 48 CYS N N 15 119.797 0.03 . 1 . . . A 48 CYS N . 18559 1 262 . 1 1 49 49 SER H H 1 7.473 0.005 . 1 . . . A 49 SER H . 18559 1 263 . 1 1 49 49 SER HA H 1 3.967 0.005 . 1 . . . A 49 SER HA . 18559 1 264 . 1 1 49 49 SER HB2 H 1 4.399 0.005 . 2 . . . A 49 SER HB2 . 18559 1 265 . 1 1 49 49 SER HB3 H 1 4.399 0.005 . 2 . . . A 49 SER HB3 . 18559 1 266 . 1 1 49 49 SER C C 13 173.510 0.05 . 1 . . . A 49 SER C . 18559 1 267 . 1 1 49 49 SER CA C 13 61.539 0.05 . 1 . . . A 49 SER CA . 18559 1 268 . 1 1 49 49 SER CB C 13 60.040 0.05 . 1 . . . A 49 SER CB . 18559 1 269 . 1 1 49 49 SER N N 15 113.429 0.03 . 1 . . . A 49 SER N . 18559 1 270 . 1 1 50 50 VAL H H 1 7.619 0.005 . 1 . . . A 50 VAL H . 18559 1 271 . 1 1 50 50 VAL HA H 1 4.617 0.005 . 1 . . . A 50 VAL HA . 18559 1 272 . 1 1 50 50 VAL HB H 1 2.163 0.005 . 1 . . . A 50 VAL HB . 18559 1 273 . 1 1 50 50 VAL HG11 H 1 1.035 0.005 . 2 . . . A 50 VAL HG11 . 18559 1 274 . 1 1 50 50 VAL HG12 H 1 1.035 0.005 . 2 . . . A 50 VAL HG12 . 18559 1 275 . 1 1 50 50 VAL HG13 H 1 1.035 0.005 . 2 . . . A 50 VAL HG13 . 18559 1 276 . 1 1 50 50 VAL HG21 H 1 0.993 0.005 . 2 . . . A 50 VAL HG21 . 18559 1 277 . 1 1 50 50 VAL HG22 H 1 0.993 0.005 . 2 . . . A 50 VAL HG22 . 18559 1 278 . 1 1 50 50 VAL HG23 H 1 0.993 0.005 . 2 . . . A 50 VAL HG23 . 18559 1 279 . 1 1 50 50 VAL C C 13 174.736 0.05 . 1 . . . A 50 VAL C . 18559 1 280 . 1 1 50 50 VAL CA C 13 61.825 0.05 . 1 . . . A 50 VAL CA . 18559 1 281 . 1 1 50 50 VAL CB C 13 32.936 0.05 . 1 . . . A 50 VAL CB . 18559 1 282 . 1 1 50 50 VAL CG1 C 13 21.890 0.05 . 2 . . . A 50 VAL CG1 . 18559 1 283 . 1 1 50 50 VAL CG2 C 13 19.929 0.05 . 2 . . . A 50 VAL CG2 . 18559 1 284 . 1 1 50 50 VAL N N 15 116.375 0.03 . 1 . . . A 50 VAL N . 18559 1 285 . 1 1 51 51 TRP H H 1 8.888 0.005 . 1 . . . A 51 TRP H . 18559 1 286 . 1 1 51 51 TRP HA H 1 5.068 0.005 . 1 . . . A 51 TRP HA . 18559 1 287 . 1 1 51 51 TRP HB2 H 1 2.998 0.005 . 2 . . . A 51 TRP HB2 . 18559 1 288 . 1 1 51 51 TRP HB3 H 1 2.751 0.005 . 2 . . . A 51 TRP HB3 . 18559 1 289 . 1 1 51 51 TRP HD1 H 1 7.251 0.005 . 1 . . . A 51 TRP HD1 . 18559 1 290 . 1 1 51 51 TRP HE1 H 1 10.263 0.005 . 1 . . . A 51 TRP HE1 . 18559 1 291 . 1 1 51 51 TRP HE3 H 1 7.117 0.005 . 1 . . . A 51 TRP HE3 . 18559 1 292 . 1 1 51 51 TRP HZ2 H 1 7.370 0.005 . 1 . . . A 51 TRP HZ2 . 18559 1 293 . 1 1 51 51 TRP HZ3 H 1 6.766 0.005 . 1 . . . A 51 TRP HZ3 . 18559 1 294 . 1 1 51 51 TRP HH2 H 1 7.035 0.005 . 1 . . . A 51 TRP HH2 . 18559 1 295 . 1 1 51 51 TRP C C 13 176.043 0.05 . 1 . . . A 51 TRP C . 18559 1 296 . 1 1 51 51 TRP CA C 13 56.418 0.05 . 1 . . . A 51 TRP CA . 18559 1 297 . 1 1 51 51 TRP CB C 13 30.172 0.05 . 1 . . . A 51 TRP CB . 18559 1 298 . 1 1 51 51 TRP CD1 C 13 128.085 0.05 . 1 . . . A 51 TRP CD1 . 18559 1 299 . 1 1 51 51 TRP CE3 C 13 120.114 0.05 . 1 . . . A 51 TRP CE3 . 18559 1 300 . 1 1 51 51 TRP CZ2 C 13 115.228 0.05 . 1 . . . A 51 TRP CZ2 . 18559 1 301 . 1 1 51 51 TRP CZ3 C 13 121.097 0.05 . 1 . . . A 51 TRP CZ3 . 18559 1 302 . 1 1 51 51 TRP CH2 C 13 124.427 0.05 . 1 . . . A 51 TRP CH2 . 18559 1 303 . 1 1 51 51 TRP N N 15 121.823 0.03 . 1 . . . A 51 TRP N . 18559 1 304 . 1 1 51 51 TRP NE1 N 15 130.821 0.03 . 1 . . . A 51 TRP NE1 . 18559 1 305 . 1 1 52 52 GLN H H 1 9.266 0.005 . 1 . . . A 52 GLN H . 18559 1 306 . 1 1 52 52 GLN HA H 1 4.406 0.005 . 1 . . . A 52 GLN HA . 18559 1 307 . 1 1 52 52 GLN HB2 H 1 2.514 0.005 . 2 . . . A 52 GLN HB2 . 18559 1 308 . 1 1 52 52 GLN HB3 H 1 1.701 0.005 . 2 . . . A 52 GLN HB3 . 18559 1 309 . 1 1 52 52 GLN HG2 H 1 2.037 0.005 . 2 . . . A 52 GLN HG2 . 18559 1 310 . 1 1 52 52 GLN HG3 H 1 2.457 0.005 . 2 . . . A 52 GLN HG3 . 18559 1 311 . 1 1 52 52 GLN HE21 H 1 8.270 0.005 . 2 . . . A 52 GLN HE21 . 18559 1 312 . 1 1 52 52 GLN HE22 H 1 8.002 0.005 . 2 . . . A 52 GLN HE22 . 18559 1 313 . 1 1 52 52 GLN C C 13 174.599 0.05 . 1 . . . A 52 GLN C . 18559 1 314 . 1 1 52 52 GLN CA C 13 54.102 0.05 . 1 . . . A 52 GLN CA . 18559 1 315 . 1 1 52 52 GLN CB C 13 32.779 0.05 . 1 . . . A 52 GLN CB . 18559 1 316 . 1 1 52 52 GLN CG C 13 35.006 0.05 . 1 . . . A 52 GLN CG . 18559 1 317 . 1 1 52 52 GLN N N 15 116.664 0.03 . 1 . . . A 52 GLN N . 18559 1 318 . 1 1 52 52 GLN NE2 N 15 113.659 0.03 . 1 . . . A 52 GLN NE2 . 18559 1 319 . 1 1 53 53 HIS H H 1 9.159 0.005 . 1 . . . A 53 HIS H . 18559 1 320 . 1 1 53 53 HIS HA H 1 4.931 0.005 . 1 . . . A 53 HIS HA . 18559 1 321 . 1 1 53 53 HIS HB2 H 1 3.740 0.005 . 2 . . . A 53 HIS HB2 . 18559 1 322 . 1 1 53 53 HIS HB3 H 1 4.145 0.005 . 2 . . . A 53 HIS HB3 . 18559 1 323 . 1 1 53 53 HIS HD2 H 1 7.221 0.005 . 1 . . . A 53 HIS HD2 . 18559 1 324 . 1 1 53 53 HIS HE1 H 1 6.916 0.005 . 1 . . . A 53 HIS HE1 . 18559 1 325 . 1 1 53 53 HIS C C 13 176.534 0.05 . 1 . . . A 53 HIS C . 18559 1 326 . 1 1 53 53 HIS CA C 13 57.589 0.05 . 1 . . . A 53 HIS CA . 18559 1 327 . 1 1 53 53 HIS CB C 13 30.335 0.05 . 1 . . . A 53 HIS CB . 18559 1 328 . 1 1 53 53 HIS CD2 C 13 118.367 0.05 . 1 . . . A 53 HIS CD2 . 18559 1 329 . 1 1 53 53 HIS CE1 C 13 137.966 0.05 . 1 . . . A 53 HIS CE1 . 18559 1 330 . 1 1 53 53 HIS N N 15 122.436 0.03 . 1 . . . A 53 HIS N . 18559 1 331 . 1 1 54 54 ILE H H 1 8.850 0.005 . 1 . . . A 54 ILE H . 18559 1 332 . 1 1 54 54 ILE HA H 1 3.272 0.005 . 1 . . . A 54 ILE HA . 18559 1 333 . 1 1 54 54 ILE HB H 1 1.756 0.005 . 1 . . . A 54 ILE HB . 18559 1 334 . 1 1 54 54 ILE HG12 H 1 1.336 0.005 . 2 . . . A 54 ILE HG12 . 18559 1 335 . 1 1 54 54 ILE HG13 H 1 0.726 0.005 . 2 . . . A 54 ILE HG13 . 18559 1 336 . 1 1 54 54 ILE HG21 H 1 0.669 0.005 . 1 . . . A 54 ILE HG21 . 18559 1 337 . 1 1 54 54 ILE HG22 H 1 0.669 0.005 . 1 . . . A 54 ILE HG22 . 18559 1 338 . 1 1 54 54 ILE HG23 H 1 0.669 0.005 . 1 . . . A 54 ILE HG23 . 18559 1 339 . 1 1 54 54 ILE HD11 H 1 0.690 0.005 . 1 . . . A 54 ILE HD11 . 18559 1 340 . 1 1 54 54 ILE HD12 H 1 0.690 0.005 . 1 . . . A 54 ILE HD12 . 18559 1 341 . 1 1 54 54 ILE HD13 H 1 0.690 0.005 . 1 . . . A 54 ILE HD13 . 18559 1 342 . 1 1 54 54 ILE C C 13 177.323 0.05 . 1 . . . A 54 ILE C . 18559 1 343 . 1 1 54 54 ILE CA C 13 66.660 0.05 . 1 . . . A 54 ILE CA . 18559 1 344 . 1 1 54 54 ILE CB C 13 37.840 0.05 . 1 . . . A 54 ILE CB . 18559 1 345 . 1 1 54 54 ILE CG1 C 13 30.907 0.05 . 1 . . . A 54 ILE CG1 . 18559 1 346 . 1 1 54 54 ILE CG2 C 13 16.932 0.05 . 1 . . . A 54 ILE CG2 . 18559 1 347 . 1 1 54 54 ILE CD1 C 13 13.990 0.05 . 1 . . . A 54 ILE CD1 . 18559 1 348 . 1 1 54 54 ILE N N 15 126.794 0.03 . 1 . . . A 54 ILE N . 18559 1 349 . 1 1 55 55 ASP H H 1 9.953 0.005 . 1 . . . A 55 ASP H . 18559 1 350 . 1 1 55 55 ASP HA H 1 4.426 0.005 . 1 . . . A 55 ASP HA . 18559 1 351 . 1 1 55 55 ASP HB2 H 1 2.642 0.005 . 2 . . . A 55 ASP HB2 . 18559 1 352 . 1 1 55 55 ASP HB3 H 1 2.247 0.005 . 2 . . . A 55 ASP HB3 . 18559 1 353 . 1 1 55 55 ASP C C 13 180.347 0.05 . 1 . . . A 55 ASP C . 18559 1 354 . 1 1 55 55 ASP CA C 13 56.935 0.05 . 1 . . . A 55 ASP CA . 18559 1 355 . 1 1 55 55 ASP CB C 13 40.972 0.05 . 1 . . . A 55 ASP CB . 18559 1 356 . 1 1 55 55 ASP N N 15 118.043 0.03 . 1 . . . A 55 ASP N . 18559 1 357 . 1 1 56 56 CYS H H 1 6.866 0.005 . 1 . . . A 56 CYS H . 18559 1 358 . 1 1 56 56 CYS HA H 1 3.766 0.005 . 1 . . . A 56 CYS HA . 18559 1 359 . 1 1 56 56 CYS HB2 H 1 3.101 0.005 . 2 . . . A 56 CYS HB2 . 18559 1 360 . 1 1 56 56 CYS HB3 H 1 2.822 0.005 . 2 . . . A 56 CYS HB3 . 18559 1 361 . 1 1 56 56 CYS C C 13 176.179 0.05 . 1 . . . A 56 CYS C . 18559 1 362 . 1 1 56 56 CYS CA C 13 63.935 0.05 . 1 . . . A 56 CYS CA . 18559 1 363 . 1 1 56 56 CYS CB C 13 31.561 0.05 . 1 . . . A 56 CYS CB . 18559 1 364 . 1 1 56 56 CYS N N 15 119.695 0.03 . 1 . . . A 56 CYS N . 18559 1 365 . 1 1 57 57 MET H H 1 7.164 0.005 . 1 . . . A 57 MET H . 18559 1 366 . 1 1 57 57 MET HA H 1 4.733 0.005 . 1 . . . A 57 MET HA . 18559 1 367 . 1 1 57 57 MET HB2 H 1 2.424 0.005 . 2 . . . A 57 MET HB2 . 18559 1 368 . 1 1 57 57 MET HB3 H 1 1.653 0.005 . 2 . . . A 57 MET HB3 . 18559 1 369 . 1 1 57 57 MET HE1 H 1 1.436 0.005 . 1 . . . A 57 MET HE1 . 18559 1 370 . 1 1 57 57 MET HE2 H 1 1.436 0.005 . 1 . . . A 57 MET HE2 . 18559 1 371 . 1 1 57 57 MET HE3 H 1 1.436 0.005 . 1 . . . A 57 MET HE3 . 18559 1 372 . 1 1 57 57 MET C C 13 177.623 0.05 . 1 . . . A 57 MET C . 18559 1 373 . 1 1 57 57 MET CA C 13 53.012 0.05 . 1 . . . A 57 MET CA . 18559 1 374 . 1 1 57 57 MET CB C 13 28.965 0.05 . 1 . . . A 57 MET CB . 18559 1 375 . 1 1 57 57 MET CE C 13 15.584 0.05 . 1 . . . A 57 MET CE . 18559 1 376 . 1 1 57 57 MET N N 15 111.778 0.03 . 1 . . . A 57 MET N . 18559 1 377 . 1 1 58 58 GLY H H 1 7.579 0.005 . 1 . . . A 58 GLY H . 18559 1 378 . 1 1 58 58 GLY HA2 H 1 3.956 0.005 . 2 . . . A 58 GLY HA2 . 18559 1 379 . 1 1 58 58 GLY HA3 H 1 3.785 0.005 . 2 . . . A 58 GLY HA3 . 18559 1 380 . 1 1 58 58 GLY C C 13 174.409 0.05 . 1 . . . A 58 GLY C . 18559 1 381 . 1 1 58 58 GLY CA C 13 46.311 0.05 . 1 . . . A 58 GLY CA . 18559 1 382 . 1 1 58 58 GLY N N 15 107.054 0.03 . 1 . . . A 58 GLY N . 18559 1 383 . 1 1 59 59 ILE H H 1 7.360 0.005 . 1 . . . A 59 ILE H . 18559 1 384 . 1 1 59 59 ILE HA H 1 3.960 0.005 . 1 . . . A 59 ILE HA . 18559 1 385 . 1 1 59 59 ILE HB H 1 1.674 0.005 . 1 . . . A 59 ILE HB . 18559 1 386 . 1 1 59 59 ILE HG12 H 1 1.294 0.005 . 2 . . . A 59 ILE HG12 . 18559 1 387 . 1 1 59 59 ILE HG13 H 1 1.152 0.005 . 2 . . . A 59 ILE HG13 . 18559 1 388 . 1 1 59 59 ILE HG21 H 1 0.780 0.005 . 1 . . . A 59 ILE HG21 . 18559 1 389 . 1 1 59 59 ILE HG22 H 1 0.780 0.005 . 1 . . . A 59 ILE HG22 . 18559 1 390 . 1 1 59 59 ILE HG23 H 1 0.780 0.005 . 1 . . . A 59 ILE HG23 . 18559 1 391 . 1 1 59 59 ILE HD11 H 1 0.759 0.005 . 1 . . . A 59 ILE HD11 . 18559 1 392 . 1 1 59 59 ILE HD12 H 1 0.759 0.005 . 1 . . . A 59 ILE HD12 . 18559 1 393 . 1 1 59 59 ILE HD13 H 1 0.759 0.005 . 1 . . . A 59 ILE HD13 . 18559 1 394 . 1 1 59 59 ILE C C 13 174.055 0.05 . 1 . . . A 59 ILE C . 18559 1 395 . 1 1 59 59 ILE CA C 13 59.237 0.05 . 1 . . . A 59 ILE CA . 18559 1 396 . 1 1 59 59 ILE CB C 13 38.930 0.05 . 1 . . . A 59 ILE CB . 18559 1 397 . 1 1 59 59 ILE CG1 C 13 27.719 0.05 . 1 . . . A 59 ILE CG1 . 18559 1 398 . 1 1 59 59 ILE CG2 C 13 18.022 0.05 . 1 . . . A 59 ILE CG2 . 18559 1 399 . 1 1 59 59 ILE CD1 C 13 13.173 0.05 . 1 . . . A 59 ILE CD1 . 18559 1 400 . 1 1 59 59 ILE N N 15 121.567 0.03 . 1 . . . A 59 ILE N . 18559 1 401 . 1 1 60 60 ASP H H 1 8.509 0.005 . 1 . . . A 60 ASP H . 18559 1 402 . 1 1 60 60 ASP HA H 1 4.377 0.005 . 1 . . . A 60 ASP HA . 18559 1 403 . 1 1 60 60 ASP HB2 H 1 2.737 0.005 . 2 . . . A 60 ASP HB2 . 18559 1 404 . 1 1 60 60 ASP HB3 H 1 2.601 0.005 . 2 . . . A 60 ASP HB3 . 18559 1 405 . 1 1 60 60 ASP C C 13 177.133 0.05 . 1 . . . A 60 ASP C . 18559 1 406 . 1 1 60 60 ASP CA C 13 53.666 0.05 . 1 . . . A 60 ASP CA . 18559 1 407 . 1 1 60 60 ASP CB C 13 42.607 0.05 . 1 . . . A 60 ASP CB . 18559 1 408 . 1 1 60 60 ASP N N 15 127.807 0.03 . 1 . . . A 60 ASP N . 18559 1 409 . 1 1 61 61 ARG H H 1 8.463 0.005 . 1 . . . A 61 ARG H . 18559 1 410 . 1 1 61 61 ARG HA H 1 3.673 0.005 . 1 . . . A 61 ARG HA . 18559 1 411 . 1 1 61 61 ARG HB2 H 1 1.719 0.005 . 2 . . . A 61 ARG HB2 . 18559 1 412 . 1 1 61 61 ARG HB3 H 1 1.591 0.005 . 2 . . . A 61 ARG HB3 . 18559 1 413 . 1 1 61 61 ARG HG2 H 1 1.661 0.005 . 2 . . . A 61 ARG HG2 . 18559 1 414 . 1 1 61 61 ARG HG3 H 1 1.284 0.005 . 2 . . . A 61 ARG HG3 . 18559 1 415 . 1 1 61 61 ARG HD2 H 1 2.706 0.005 . 2 . . . A 61 ARG HD2 . 18559 1 416 . 1 1 61 61 ARG HD3 H 1 2.440 0.005 . 2 . . . A 61 ARG HD3 . 18559 1 417 . 1 1 61 61 ARG C C 13 177.269 0.05 . 1 . . . A 61 ARG C . 18559 1 418 . 1 1 61 61 ARG CA C 13 59.033 0.05 . 1 . . . A 61 ARG CA . 18559 1 419 . 1 1 61 61 ARG CB C 13 30.975 0.05 . 1 . . . A 61 ARG CB . 18559 1 420 . 1 1 61 61 ARG CG C 13 27.460 0.05 . 1 . . . A 61 ARG CG . 18559 1 421 . 1 1 61 61 ARG CD C 13 43.641 0.05 . 1 . . . A 61 ARG CD . 18559 1 422 . 1 1 61 61 ARG N N 15 124.938 0.03 . 1 . . . A 61 ARG N . 18559 1 423 . 1 1 62 62 GLN H H 1 8.545 0.005 . 1 . . . A 62 GLN H . 18559 1 424 . 1 1 62 62 GLN HA H 1 4.126 0.005 . 1 . . . A 62 GLN HA . 18559 1 425 . 1 1 62 62 GLN HB2 H 1 1.831 0.005 . 2 . . . A 62 GLN HB2 . 18559 1 426 . 1 1 62 62 GLN HB3 H 1 1.724 0.005 . 2 . . . A 62 GLN HB3 . 18559 1 427 . 1 1 62 62 GLN HG2 H 1 2.213 0.005 . 2 . . . A 62 GLN HG2 . 18559 1 428 . 1 1 62 62 GLN HG3 H 1 2.104 0.005 . 2 . . . A 62 GLN HG3 . 18559 1 429 . 1 1 62 62 GLN HE21 H 1 7.521 0.005 . 2 . . . A 62 GLN HE21 . 18559 1 430 . 1 1 62 62 GLN HE22 H 1 6.745 0.005 . 2 . . . A 62 GLN HE22 . 18559 1 431 . 1 1 62 62 GLN C C 13 175.471 0.05 . 1 . . . A 62 GLN C . 18559 1 432 . 1 1 62 62 GLN CA C 13 55.845 0.05 . 1 . . . A 62 GLN CA . 18559 1 433 . 1 1 62 62 GLN CB C 13 29.136 0.05 . 1 . . . A 62 GLN CB . 18559 1 434 . 1 1 62 62 GLN CG C 13 34.516 0.05 . 1 . . . A 62 GLN CG . 18559 1 435 . 1 1 62 62 GLN N N 15 114.298 0.03 . 1 . . . A 62 GLN N . 18559 1 436 . 1 1 62 62 GLN NE2 N 15 112.263 0.03 . 1 . . . A 62 GLN NE2 . 18559 1 437 . 1 1 63 63 HIS H H 1 7.872 0.005 . 1 . . . A 63 HIS H . 18559 1 438 . 1 1 63 63 HIS HA H 1 4.719 0.005 . 1 . . . A 63 HIS HA . 18559 1 439 . 1 1 63 63 HIS HB2 H 1 3.079 0.005 . 2 . . . A 63 HIS HB2 . 18559 1 440 . 1 1 63 63 HIS HB3 H 1 2.644 0.005 . 2 . . . A 63 HIS HB3 . 18559 1 441 . 1 1 63 63 HIS C C 13 173.755 0.05 . 1 . . . A 63 HIS C . 18559 1 442 . 1 1 63 63 HIS CA C 13 54.265 0.05 . 1 . . . A 63 HIS CA . 18559 1 443 . 1 1 63 63 HIS CB C 13 30.715 0.05 . 1 . . . A 63 HIS CB . 18559 1 444 . 1 1 63 63 HIS N N 15 120.597 0.03 . 1 . . . A 63 HIS N . 18559 1 445 . 1 1 64 64 ILE H H 1 8.289 0.005 . 1 . . . A 64 ILE H . 18559 1 446 . 1 1 64 64 ILE HA H 1 3.965 0.005 . 1 . . . A 64 ILE HA . 18559 1 447 . 1 1 64 64 ILE HB H 1 1.720 0.005 . 1 . . . A 64 ILE HB . 18559 1 448 . 1 1 64 64 ILE HG12 H 1 1.595 0.005 . 2 . . . A 64 ILE HG12 . 18559 1 449 . 1 1 64 64 ILE HG13 H 1 0.998 0.005 . 2 . . . A 64 ILE HG13 . 18559 1 450 . 1 1 64 64 ILE HG21 H 1 0.865 0.005 . 1 . . . A 64 ILE HG21 . 18559 1 451 . 1 1 64 64 ILE HG22 H 1 0.865 0.005 . 1 . . . A 64 ILE HG22 . 18559 1 452 . 1 1 64 64 ILE HG23 H 1 0.865 0.005 . 1 . . . A 64 ILE HG23 . 18559 1 453 . 1 1 64 64 ILE HD11 H 1 0.794 0.005 . 1 . . . A 64 ILE HD11 . 18559 1 454 . 1 1 64 64 ILE HD12 H 1 0.794 0.005 . 1 . . . A 64 ILE HD12 . 18559 1 455 . 1 1 64 64 ILE HD13 H 1 0.794 0.005 . 1 . . . A 64 ILE HD13 . 18559 1 456 . 1 1 64 64 ILE CA C 13 59.359 0.05 . 1 . . . A 64 ILE CA . 18559 1 457 . 1 1 64 64 ILE CB C 13 37.757 0.05 . 1 . . . A 64 ILE CB . 18559 1 458 . 1 1 64 64 ILE CG1 C 13 27.950 0.05 . 1 . . . A 64 ILE CG1 . 18559 1 459 . 1 1 64 64 ILE CG2 C 13 16.932 0.05 . 1 . . . A 64 ILE CG2 . 18559 1 460 . 1 1 64 64 ILE CD1 C 13 12.683 0.05 . 1 . . . A 64 ILE CD1 . 18559 1 461 . 1 1 64 64 ILE N N 15 126.352 0.03 . 1 . . . A 64 ILE N . 18559 1 462 . 1 1 65 65 PRO HA H 1 4.528 0.005 . 1 . . . A 65 PRO HA . 18559 1 463 . 1 1 65 65 PRO HB2 H 1 2.331 0.005 . 2 . . . A 65 PRO HB2 . 18559 1 464 . 1 1 65 65 PRO HB3 H 1 2.331 0.005 . 2 . . . A 65 PRO HB3 . 18559 1 465 . 1 1 65 65 PRO HG2 H 1 2.074 0.005 . 2 . . . A 65 PRO HG2 . 18559 1 466 . 1 1 65 65 PRO HG3 H 1 2.215 0.005 . 2 . . . A 65 PRO HG3 . 18559 1 467 . 1 1 65 65 PRO HD2 H 1 3.483 0.005 . 2 . . . A 65 PRO HD2 . 18559 1 468 . 1 1 65 65 PRO HD3 H 1 3.884 0.005 . 2 . . . A 65 PRO HD3 . 18559 1 469 . 1 1 65 65 PRO C C 13 175.853 0.05 . 1 . . . A 65 PRO C . 18559 1 470 . 1 1 65 65 PRO CA C 13 62.682 0.05 . 1 . . . A 65 PRO CA . 18559 1 471 . 1 1 65 65 PRO CB C 13 32.637 0.05 . 1 . . . A 65 PRO CB . 18559 1 472 . 1 1 65 65 PRO CG C 13 27.147 0.05 . 1 . . . A 65 PRO CG . 18559 1 473 . 1 1 65 65 PRO CD C 13 50.956 0.05 . 1 . . . A 65 PRO CD . 18559 1 474 . 1 1 66 66 ASP H H 1 8.425 0.005 . 1 . . . A 66 ASP H . 18559 1 475 . 1 1 66 66 ASP HA H 1 4.358 0.005 . 1 . . . A 66 ASP HA . 18559 1 476 . 1 1 66 66 ASP HB2 H 1 2.655 0.005 . 2 . . . A 66 ASP HB2 . 18559 1 477 . 1 1 66 66 ASP HB3 H 1 2.655 0.005 . 2 . . . A 66 ASP HB3 . 18559 1 478 . 1 1 66 66 ASP C C 13 176.152 0.05 . 1 . . . A 66 ASP C . 18559 1 479 . 1 1 66 66 ASP CA C 13 55.900 0.05 . 1 . . . A 66 ASP CA . 18559 1 480 . 1 1 66 66 ASP CB C 13 41.081 0.05 . 1 . . . A 66 ASP CB . 18559 1 481 . 1 1 66 66 ASP N N 15 118.690 0.03 . 1 . . . A 66 ASP N . 18559 1 482 . 1 1 67 67 THR H H 1 7.523 0.005 . 1 . . . A 67 THR H . 18559 1 483 . 1 1 67 67 THR HA H 1 4.544 0.005 . 1 . . . A 67 THR HA . 18559 1 484 . 1 1 67 67 THR HB H 1 3.984 0.005 . 1 . . . A 67 THR HB . 18559 1 485 . 1 1 67 67 THR HG21 H 1 1.046 0.005 . 1 . . . A 67 THR HG21 . 18559 1 486 . 1 1 67 67 THR HG22 H 1 1.046 0.005 . 1 . . . A 67 THR HG22 . 18559 1 487 . 1 1 67 67 THR HG23 H 1 1.046 0.005 . 1 . . . A 67 THR HG23 . 18559 1 488 . 1 1 67 67 THR C C 13 172.448 0.05 . 1 . . . A 67 THR C . 18559 1 489 . 1 1 67 67 THR CA C 13 60.190 0.05 . 1 . . . A 67 THR CA . 18559 1 490 . 1 1 67 67 THR CB C 13 70.882 0.05 . 1 . . . A 67 THR CB . 18559 1 491 . 1 1 67 67 THR CG2 C 13 21.127 0.05 . 1 . . . A 67 THR CG2 . 18559 1 492 . 1 1 67 67 THR N N 15 111.199 0.03 . 1 . . . A 67 THR N . 18559 1 493 . 1 1 68 68 TYR H H 1 8.734 0.005 . 1 . . . A 68 TYR H . 18559 1 494 . 1 1 68 68 TYR HA H 1 4.297 0.005 . 1 . . . A 68 TYR HA . 18559 1 495 . 1 1 68 68 TYR HB2 H 1 2.714 0.005 . 2 . . . A 68 TYR HB2 . 18559 1 496 . 1 1 68 68 TYR HB3 H 1 2.596 0.005 . 2 . . . A 68 TYR HB3 . 18559 1 497 . 1 1 68 68 TYR HD1 H 1 6.910 0.005 . 3 . . . A 68 TYR HD1 . 18559 1 498 . 1 1 68 68 TYR HD2 H 1 6.910 0.005 . 3 . . . A 68 TYR HD2 . 18559 1 499 . 1 1 68 68 TYR HE1 H 1 6.355 0.005 . 3 . . . A 68 TYR HE1 . 18559 1 500 . 1 1 68 68 TYR HE2 H 1 6.355 0.005 . 3 . . . A 68 TYR HE2 . 18559 1 501 . 1 1 68 68 TYR C C 13 171.821 0.05 . 1 . . . A 68 TYR C . 18559 1 502 . 1 1 68 68 TYR CA C 13 59.114 0.05 . 1 . . . A 68 TYR CA . 18559 1 503 . 1 1 68 68 TYR CB C 13 40.863 0.05 . 1 . . . A 68 TYR CB . 18559 1 504 . 1 1 68 68 TYR CD1 C 13 133.107 0.05 . 3 . . . A 68 TYR CD1 . 18559 1 505 . 1 1 68 68 TYR CD2 C 13 133.107 0.05 . 3 . . . A 68 TYR CD2 . 18559 1 506 . 1 1 68 68 TYR CE1 C 13 116.675 0.05 . 3 . . . A 68 TYR CE1 . 18559 1 507 . 1 1 68 68 TYR CE2 C 13 116.675 0.05 . 3 . . . A 68 TYR CE2 . 18559 1 508 . 1 1 68 68 TYR N N 15 125.228 0.03 . 1 . . . A 68 TYR N . 18559 1 509 . 1 1 69 69 LEU H H 1 6.569 0.005 . 1 . . . A 69 LEU H . 18559 1 510 . 1 1 69 69 LEU HA H 1 5.472 0.005 . 1 . . . A 69 LEU HA . 18559 1 511 . 1 1 69 69 LEU HB2 H 1 1.370 0.005 . 2 . . . A 69 LEU HB2 . 18559 1 512 . 1 1 69 69 LEU HB3 H 1 1.013 0.005 . 2 . . . A 69 LEU HB3 . 18559 1 513 . 1 1 69 69 LEU HG H 1 1.459 0.005 . 1 . . . A 69 LEU HG . 18559 1 514 . 1 1 69 69 LEU HD11 H 1 0.726 0.005 . 2 . . . A 69 LEU HD11 . 18559 1 515 . 1 1 69 69 LEU HD12 H 1 0.726 0.005 . 2 . . . A 69 LEU HD12 . 18559 1 516 . 1 1 69 69 LEU HD13 H 1 0.726 0.005 . 2 . . . A 69 LEU HD13 . 18559 1 517 . 1 1 69 69 LEU HD21 H 1 0.914 0.005 . 2 . . . A 69 LEU HD21 . 18559 1 518 . 1 1 69 69 LEU HD22 H 1 0.914 0.005 . 2 . . . A 69 LEU HD22 . 18559 1 519 . 1 1 69 69 LEU HD23 H 1 0.914 0.005 . 2 . . . A 69 LEU HD23 . 18559 1 520 . 1 1 69 69 LEU C C 13 176.751 0.05 . 1 . . . A 69 LEU C . 18559 1 521 . 1 1 69 69 LEU CA C 13 52.072 0.05 . 1 . . . A 69 LEU CA . 18559 1 522 . 1 1 69 69 LEU CB C 13 46.460 0.05 . 1 . . . A 69 LEU CB . 18559 1 523 . 1 1 69 69 LEU CG C 13 27.365 0.05 . 1 . . . A 69 LEU CG . 18559 1 524 . 1 1 69 69 LEU CD1 C 13 25.785 0.05 . 2 . . . A 69 LEU CD1 . 18559 1 525 . 1 1 69 69 LEU CD2 C 13 25.867 0.05 . 2 . . . A 69 LEU CD2 . 18559 1 526 . 1 1 69 69 LEU N N 15 126.045 0.03 . 1 . . . A 69 LEU N . 18559 1 527 . 1 1 70 70 CYS H H 1 9.530 0.005 . 1 . . . A 70 CYS H . 18559 1 528 . 1 1 70 70 CYS HA H 1 4.542 0.005 . 1 . . . A 70 CYS HA . 18559 1 529 . 1 1 70 70 CYS HB2 H 1 2.513 0.005 . 2 . . . A 70 CYS HB2 . 18559 1 530 . 1 1 70 70 CYS HB3 H 1 3.326 0.005 . 2 . . . A 70 CYS HB3 . 18559 1 531 . 1 1 70 70 CYS C C 13 173.673 0.05 . 1 . . . A 70 CYS C . 18559 1 532 . 1 1 70 70 CYS CA C 13 58.406 0.05 . 1 . . . A 70 CYS CA . 18559 1 533 . 1 1 70 70 CYS CB C 13 30.403 0.05 . 1 . . . A 70 CYS CB . 18559 1 534 . 1 1 70 70 CYS N N 15 123.968 0.03 . 1 . . . A 70 CYS N . 18559 1 535 . 1 1 71 71 GLU H H 1 9.993 0.005 . 1 . . . A 71 GLU H . 18559 1 536 . 1 1 71 71 GLU HA H 1 4.256 0.005 . 1 . . . A 71 GLU HA . 18559 1 537 . 1 1 71 71 GLU HB2 H 1 2.148 0.005 . 2 . . . A 71 GLU HB2 . 18559 1 538 . 1 1 71 71 GLU HB3 H 1 1.668 0.005 . 2 . . . A 71 GLU HB3 . 18559 1 539 . 1 1 71 71 GLU HG2 H 1 2.383 0.005 . 2 . . . A 71 GLU HG2 . 18559 1 540 . 1 1 71 71 GLU HG3 H 1 2.107 0.005 . 2 . . . A 71 GLU HG3 . 18559 1 541 . 1 1 71 71 GLU C C 13 176.179 0.05 . 1 . . . A 71 GLU C . 18559 1 542 . 1 1 71 71 GLU CA C 13 56.826 0.05 . 1 . . . A 71 GLU CA . 18559 1 543 . 1 1 71 71 GLU CB C 13 28.210 0.05 . 1 . . . A 71 GLU CB . 18559 1 544 . 1 1 71 71 GLU CG C 13 35.496 0.05 . 1 . . . A 71 GLU CG . 18559 1 545 . 1 1 71 71 GLU N N 15 122.776 0.03 . 1 . . . A 71 GLU N . 18559 1 546 . 1 1 72 72 ARG H H 1 8.420 0.005 . 1 . . . A 72 ARG H . 18559 1 547 . 1 1 72 72 ARG HA H 1 4.239 0.005 . 1 . . . A 72 ARG HA . 18559 1 548 . 1 1 72 72 ARG HB2 H 1 1.805 0.005 . 2 . . . A 72 ARG HB2 . 18559 1 549 . 1 1 72 72 ARG HB3 H 1 1.732 0.005 . 2 . . . A 72 ARG HB3 . 18559 1 550 . 1 1 72 72 ARG HG2 H 1 1.578 0.005 . 2 . . . A 72 ARG HG2 . 18559 1 551 . 1 1 72 72 ARG HG3 H 1 1.482 0.005 . 2 . . . A 72 ARG HG3 . 18559 1 552 . 1 1 72 72 ARG HD2 H 1 2.970 0.005 . 2 . . . A 72 ARG HD2 . 18559 1 553 . 1 1 72 72 ARG HD3 H 1 2.970 0.005 . 2 . . . A 72 ARG HD3 . 18559 1 554 . 1 1 72 72 ARG C C 13 177.814 0.05 . 1 . . . A 72 ARG C . 18559 1 555 . 1 1 72 72 ARG CA C 13 58.297 0.05 . 1 . . . A 72 ARG CA . 18559 1 556 . 1 1 72 72 ARG CB C 13 30.424 0.05 . 1 . . . A 72 ARG CB . 18559 1 557 . 1 1 72 72 ARG CG C 13 27.896 0.05 . 1 . . . A 72 ARG CG . 18559 1 558 . 1 1 72 72 ARG CD C 13 43.314 0.05 . 1 . . . A 72 ARG CD . 18559 1 559 . 1 1 72 72 ARG N N 15 123.900 0.03 . 1 . . . A 72 ARG N . 18559 1 560 . 1 1 73 73 CYS H H 1 8.246 0.005 . 1 . . . A 73 CYS H . 18559 1 561 . 1 1 73 73 CYS HA H 1 3.820 0.005 . 1 . . . A 73 CYS HA . 18559 1 562 . 1 1 73 73 CYS HB2 H 1 2.635 0.005 . 2 . . . A 73 CYS HB2 . 18559 1 563 . 1 1 73 73 CYS HB3 H 1 2.734 0.005 . 2 . . . A 73 CYS HB3 . 18559 1 564 . 1 1 73 73 CYS C C 13 176.179 0.05 . 1 . . . A 73 CYS C . 18559 1 565 . 1 1 73 73 CYS CA C 13 63.582 0.05 . 1 . . . A 73 CYS CA . 18559 1 566 . 1 1 73 73 CYS CB C 13 30.240 0.05 . 1 . . . A 73 CYS CB . 18559 1 567 . 1 1 73 73 CYS N N 15 124.615 0.03 . 1 . . . A 73 CYS N . 18559 1 568 . 1 1 74 74 GLN H H 1 8.263 0.005 . 1 . . . A 74 GLN H . 18559 1 569 . 1 1 74 74 GLN HA H 1 4.395 0.005 . 1 . . . A 74 GLN HA . 18559 1 570 . 1 1 74 74 GLN HB2 H 1 1.531 0.005 . 2 . . . A 74 GLN HB2 . 18559 1 571 . 1 1 74 74 GLN HB3 H 1 1.639 0.005 . 2 . . . A 74 GLN HB3 . 18559 1 572 . 1 1 74 74 GLN HG2 H 1 2.084 0.005 . 2 . . . A 74 GLN HG2 . 18559 1 573 . 1 1 74 74 GLN HG3 H 1 1.976 0.005 . 2 . . . A 74 GLN HG3 . 18559 1 574 . 1 1 74 74 GLN HE21 H 1 7.367 0.005 . 2 . . . A 74 GLN HE21 . 18559 1 575 . 1 1 74 74 GLN HE22 H 1 6.681 0.005 . 2 . . . A 74 GLN HE22 . 18559 1 576 . 1 1 74 74 GLN CA C 13 53.257 0.05 . 1 . . . A 74 GLN CA . 18559 1 577 . 1 1 74 74 GLN CB C 13 30.525 0.05 . 1 . . . A 74 GLN CB . 18559 1 578 . 1 1 74 74 GLN CG C 13 34.080 0.05 . 1 . . . A 74 GLN CG . 18559 1 579 . 1 1 74 74 GLN N N 15 120.171 0.03 . 1 . . . A 74 GLN N . 18559 1 580 . 1 1 74 74 GLN NE2 N 15 112.127 0.03 . 1 . . . A 74 GLN NE2 . 18559 1 581 . 1 1 75 75 PRO HA H 1 4.620 0.005 . 1 . . . A 75 PRO HA . 18559 1 582 . 1 1 75 75 PRO HB2 H 1 2.199 0.005 . 2 . . . A 75 PRO HB2 . 18559 1 583 . 1 1 75 75 PRO HB3 H 1 1.716 0.005 . 2 . . . A 75 PRO HB3 . 18559 1 584 . 1 1 75 75 PRO HG2 H 1 1.791 0.005 . 2 . . . A 75 PRO HG2 . 18559 1 585 . 1 1 75 75 PRO HG3 H 1 1.948 0.005 . 2 . . . A 75 PRO HG3 . 18559 1 586 . 1 1 75 75 PRO HD2 H 1 3.389 0.005 . 2 . . . A 75 PRO HD2 . 18559 1 587 . 1 1 75 75 PRO HD3 H 1 3.150 0.005 . 2 . . . A 75 PRO HD3 . 18559 1 588 . 1 1 75 75 PRO C C 13 176.316 0.05 . 1 . . . A 75 PRO C . 18559 1 589 . 1 1 75 75 PRO CA C 13 64.126 0.05 . 1 . . . A 75 PRO CA . 18559 1 590 . 1 1 75 75 PRO CB C 13 31.928 0.05 . 1 . . . A 75 PRO CB . 18559 1 591 . 1 1 75 75 PRO CG C 13 27.311 0.05 . 1 . . . A 75 PRO CG . 18559 1 592 . 1 1 75 75 PRO CD C 13 49.988 0.05 . 1 . . . A 75 PRO CD . 18559 1 593 . 1 1 76 76 ARG H H 1 7.612 0.005 . 1 . . . A 76 ARG H . 18559 1 594 . 1 1 76 76 ARG HA H 1 4.494 0.005 . 1 . . . A 76 ARG HA . 18559 1 595 . 1 1 76 76 ARG HB2 H 1 1.948 0.005 . 2 . . . A 76 ARG HB2 . 18559 1 596 . 1 1 76 76 ARG HB3 H 1 1.732 0.005 . 2 . . . A 76 ARG HB3 . 18559 1 597 . 1 1 76 76 ARG HG2 H 1 1.642 0.005 . 2 . . . A 76 ARG HG2 . 18559 1 598 . 1 1 76 76 ARG HG3 H 1 1.192 0.005 . 2 . . . A 76 ARG HG3 . 18559 1 599 . 1 1 76 76 ARG HD2 H 1 3.113 0.005 . 2 . . . A 76 ARG HD2 . 18559 1 600 . 1 1 76 76 ARG HD3 H 1 2.964 0.005 . 2 . . . A 76 ARG HD3 . 18559 1 601 . 1 1 76 76 ARG CA C 13 54.524 0.05 . 1 . . . A 76 ARG CA . 18559 1 602 . 1 1 76 76 ARG CB C 13 30.389 0.05 . 1 . . . A 76 ARG CB . 18559 1 603 . 1 1 76 76 ARG CG C 13 25.322 0.05 . 1 . . . A 76 ARG CG . 18559 1 604 . 1 1 76 76 ARG CD C 13 44.200 0.05 . 1 . . . A 76 ARG CD . 18559 1 605 . 1 1 76 76 ARG N N 15 117.839 0.03 . 1 . . . A 76 ARG N . 18559 1 606 . 1 1 77 77 ASN HA H 1 4.691 0.005 . 1 . . . A 77 ASN HA . 18559 1 607 . 1 1 77 77 ASN HB2 H 1 2.730 0.005 . 2 . . . A 77 ASN HB2 . 18559 1 608 . 1 1 77 77 ASN HB3 H 1 2.678 0.005 . 2 . . . A 77 ASN HB3 . 18559 1 609 . 1 1 77 77 ASN HD21 H 1 6.900 0.005 . 2 . . . A 77 ASN HD21 . 18559 1 610 . 1 1 77 77 ASN HD22 H 1 6.900 0.005 . 2 . . . A 77 ASN HD22 . 18559 1 611 . 1 1 77 77 ASN C C 13 174.572 0.05 . 1 . . . A 77 ASN C . 18559 1 612 . 1 1 77 77 ASN CA C 13 54.021 0.05 . 1 . . . A 77 ASN CA . 18559 1 613 . 1 1 77 77 ASN CB C 13 38.779 0.05 . 1 . . . A 77 ASN CB . 18559 1 614 . 1 1 77 77 ASN ND2 N 15 113.285 0.03 . 1 . . . A 77 ASN ND2 . 18559 1 615 . 1 1 78 78 LEU H H 1 8.216 0.005 . 1 . . . A 78 LEU H . 18559 1 616 . 1 1 78 78 LEU HA H 1 4.608 0.005 . 1 . . . A 78 LEU HA . 18559 1 617 . 1 1 78 78 LEU HB2 H 1 1.559 0.005 . 2 . . . A 78 LEU HB2 . 18559 1 618 . 1 1 78 78 LEU HB3 H 1 1.388 0.005 . 2 . . . A 78 LEU HB3 . 18559 1 619 . 1 1 78 78 LEU HG H 1 1.584 0.005 . 1 . . . A 78 LEU HG . 18559 1 620 . 1 1 78 78 LEU HD11 H 1 0.932 0.005 . 2 . . . A 78 LEU HD11 . 18559 1 621 . 1 1 78 78 LEU HD12 H 1 0.932 0.005 . 2 . . . A 78 LEU HD12 . 18559 1 622 . 1 1 78 78 LEU HD13 H 1 0.932 0.005 . 2 . . . A 78 LEU HD13 . 18559 1 623 . 1 1 78 78 LEU HD21 H 1 0.936 0.005 . 2 . . . A 78 LEU HD21 . 18559 1 624 . 1 1 78 78 LEU HD22 H 1 0.936 0.005 . 2 . . . A 78 LEU HD22 . 18559 1 625 . 1 1 78 78 LEU HD23 H 1 0.936 0.005 . 2 . . . A 78 LEU HD23 . 18559 1 626 . 1 1 78 78 LEU CA C 13 53.706 0.05 . 1 . . . A 78 LEU CA . 18559 1 627 . 1 1 78 78 LEU CB C 13 46.365 0.05 . 1 . . . A 78 LEU CB . 18559 1 628 . 1 1 78 78 LEU CG C 13 27.283 0.05 . 1 . . . A 78 LEU CG . 18559 1 629 . 1 1 78 78 LEU CD1 C 13 27.229 0.05 . 2 . . . A 78 LEU CD1 . 18559 1 630 . 1 1 78 78 LEU CD2 C 13 24.096 0.05 . 2 . . . A 78 LEU CD2 . 18559 1 631 . 1 1 78 78 LEU N N 15 125.841 0.03 . 1 . . . A 78 LEU N . 18559 1 632 . 1 1 79 79 ASP HA H 1 4.739 0.005 . 1 . . . A 79 ASP HA . 18559 1 633 . 1 1 79 79 ASP HB2 H 1 2.500 0.005 . 2 . . . A 79 ASP HB2 . 18559 1 634 . 1 1 79 79 ASP HB3 H 1 2.870 0.005 . 2 . . . A 79 ASP HB3 . 18559 1 635 . 1 1 79 79 ASP C C 13 176.602 0.05 . 1 . . . A 79 ASP C . 18559 1 636 . 1 1 79 79 ASP CA C 13 52.903 0.05 . 1 . . . A 79 ASP CA . 18559 1 637 . 1 1 79 79 ASP CB C 13 40.605 0.05 . 1 . . . A 79 ASP CB . 18559 1 638 . 1 1 80 80 LYS H H 1 8.530 0.005 . 1 . . . A 80 LYS H . 18559 1 639 . 1 1 80 80 LYS HA H 1 3.888 0.005 . 1 . . . A 80 LYS HA . 18559 1 640 . 1 1 80 80 LYS HB2 H 1 1.839 0.005 . 2 . . . A 80 LYS HB2 . 18559 1 641 . 1 1 80 80 LYS HB3 H 1 1.839 0.005 . 2 . . . A 80 LYS HB3 . 18559 1 642 . 1 1 80 80 LYS HG2 H 1 1.529 0.005 . 2 . . . A 80 LYS HG2 . 18559 1 643 . 1 1 80 80 LYS HG3 H 1 1.314 0.005 . 2 . . . A 80 LYS HG3 . 18559 1 644 . 1 1 80 80 LYS HD2 H 1 1.691 0.005 . 2 . . . A 80 LYS HD2 . 18559 1 645 . 1 1 80 80 LYS HD3 H 1 1.691 0.005 . 2 . . . A 80 LYS HD3 . 18559 1 646 . 1 1 80 80 LYS HE2 H 1 2.959 0.005 . 2 . . . A 80 LYS HE2 . 18559 1 647 . 1 1 80 80 LYS HE3 H 1 2.959 0.005 . 2 . . . A 80 LYS HE3 . 18559 1 648 . 1 1 80 80 LYS C C 13 177.432 0.05 . 1 . . . A 80 LYS C . 18559 1 649 . 1 1 80 80 LYS CA C 13 59.822 0.05 . 1 . . . A 80 LYS CA . 18559 1 650 . 1 1 80 80 LYS CB C 13 32.473 0.05 . 1 . . . A 80 LYS CB . 18559 1 651 . 1 1 80 80 LYS CG C 13 25.418 0.05 . 1 . . . A 80 LYS CG . 18559 1 652 . 1 1 80 80 LYS CD C 13 29.640 0.05 . 1 . . . A 80 LYS CD . 18559 1 653 . 1 1 80 80 LYS CE C 13 42.088 0.05 . 1 . . . A 80 LYS CE . 18559 1 654 . 1 1 80 80 LYS N N 15 127.654 0.03 . 1 . . . A 80 LYS N . 18559 1 655 . 1 1 81 81 GLU H H 1 8.239 0.005 . 1 . . . A 81 GLU H . 18559 1 656 . 1 1 81 81 GLU HA H 1 3.963 0.005 . 1 . . . A 81 GLU HA . 18559 1 657 . 1 1 81 81 GLU HB2 H 1 2.114 0.005 . 2 . . . A 81 GLU HB2 . 18559 1 658 . 1 1 81 81 GLU HB3 H 1 2.032 0.005 . 2 . . . A 81 GLU HB3 . 18559 1 659 . 1 1 81 81 GLU HG2 H 1 2.298 0.005 . 2 . . . A 81 GLU HG2 . 18559 1 660 . 1 1 81 81 GLU HG3 H 1 2.298 0.005 . 2 . . . A 81 GLU HG3 . 18559 1 661 . 1 1 81 81 GLU C C 13 179.040 0.05 . 1 . . . A 81 GLU C . 18559 1 662 . 1 1 81 81 GLU CA C 13 59.877 0.05 . 1 . . . A 81 GLU CA . 18559 1 663 . 1 1 81 81 GLU CB C 13 28.892 0.05 . 1 . . . A 81 GLU CB . 18559 1 664 . 1 1 81 81 GLU CG C 13 36.709 0.05 . 1 . . . A 81 GLU CG . 18559 1 665 . 1 1 81 81 GLU N N 15 119.456 0.03 . 1 . . . A 81 GLU N . 18559 1 666 . 1 1 82 82 ARG H H 1 7.811 0.005 . 1 . . . A 82 ARG H . 18559 1 667 . 1 1 82 82 ARG HA H 1 3.911 0.005 . 1 . . . A 82 ARG HA . 18559 1 668 . 1 1 82 82 ARG HB2 H 1 1.819 0.005 . 2 . . . A 82 ARG HB2 . 18559 1 669 . 1 1 82 82 ARG HB3 H 1 1.604 0.005 . 2 . . . A 82 ARG HB3 . 18559 1 670 . 1 1 82 82 ARG HG2 H 1 1.655 0.005 . 2 . . . A 82 ARG HG2 . 18559 1 671 . 1 1 82 82 ARG HG3 H 1 1.439 0.005 . 2 . . . A 82 ARG HG3 . 18559 1 672 . 1 1 82 82 ARG HD2 H 1 3.224 0.005 . 2 . . . A 82 ARG HD2 . 18559 1 673 . 1 1 82 82 ARG HD3 H 1 3.143 0.005 . 2 . . . A 82 ARG HD3 . 18559 1 674 . 1 1 82 82 ARG C C 13 178.086 0.05 . 1 . . . A 82 ARG C . 18559 1 675 . 1 1 82 82 ARG CA C 13 58.760 0.05 . 1 . . . A 82 ARG CA . 18559 1 676 . 1 1 82 82 ARG CB C 13 29.980 0.05 . 1 . . . A 82 ARG CB . 18559 1 677 . 1 1 82 82 ARG CG C 13 27.284 0.05 . 1 . . . A 82 ARG CG . 18559 1 678 . 1 1 82 82 ARG CD C 13 43.314 0.05 . 1 . . . A 82 ARG CD . 18559 1 679 . 1 1 82 82 ARG N N 15 118.929 0.03 . 1 . . . A 82 ARG N . 18559 1 680 . 1 1 83 83 ALA H H 1 7.099 0.005 . 1 . . . A 83 ALA H . 18559 1 681 . 1 1 83 83 ALA HA H 1 4.141 0.005 . 1 . . . A 83 ALA HA . 18559 1 682 . 1 1 83 83 ALA HB1 H 1 1.937 0.005 . 1 . . . A 83 ALA HB1 . 18559 1 683 . 1 1 83 83 ALA HB2 H 1 1.937 0.005 . 1 . . . A 83 ALA HB2 . 18559 1 684 . 1 1 83 83 ALA HB3 H 1 1.937 0.005 . 1 . . . A 83 ALA HB3 . 18559 1 685 . 1 1 83 83 ALA C C 13 178.086 0.05 . 1 . . . A 83 ALA C . 18559 1 686 . 1 1 83 83 ALA CA C 13 55.818 0.05 . 1 . . . A 83 ALA CA . 18559 1 687 . 1 1 83 83 ALA CB C 13 18.308 0.05 . 1 . . . A 83 ALA CB . 18559 1 688 . 1 1 83 83 ALA N N 15 122.283 0.03 . 1 . . . A 83 ALA N . 18559 1 689 . 1 1 84 84 VAL H H 1 8.217 0.005 . 1 . . . A 84 VAL H . 18559 1 690 . 1 1 84 84 VAL HA H 1 3.713 0.005 . 1 . . . A 84 VAL HA . 18559 1 691 . 1 1 84 84 VAL HB H 1 2.148 0.005 . 1 . . . A 84 VAL HB . 18559 1 692 . 1 1 84 84 VAL HG11 H 1 1.021 0.005 . 2 . . . A 84 VAL HG11 . 18559 1 693 . 1 1 84 84 VAL HG12 H 1 1.021 0.005 . 2 . . . A 84 VAL HG12 . 18559 1 694 . 1 1 84 84 VAL HG13 H 1 1.021 0.005 . 2 . . . A 84 VAL HG13 . 18559 1 695 . 1 1 84 84 VAL HG21 H 1 1.196 0.005 . 2 . . . A 84 VAL HG21 . 18559 1 696 . 1 1 84 84 VAL HG22 H 1 1.196 0.005 . 2 . . . A 84 VAL HG22 . 18559 1 697 . 1 1 84 84 VAL HG23 H 1 1.196 0.005 . 2 . . . A 84 VAL HG23 . 18559 1 698 . 1 1 84 84 VAL C C 13 178.359 0.05 . 1 . . . A 84 VAL C . 18559 1 699 . 1 1 84 84 VAL CA C 13 67.272 0.05 . 1 . . . A 84 VAL CA . 18559 1 700 . 1 1 84 84 VAL CB C 13 32.283 0.05 . 1 . . . A 84 VAL CB . 18559 1 701 . 1 1 84 84 VAL CG1 C 13 21.345 0.05 . 2 . . . A 84 VAL CG1 . 18559 1 702 . 1 1 84 84 VAL CG2 C 13 22.516 0.05 . 2 . . . A 84 VAL CG2 . 18559 1 703 . 1 1 84 84 VAL N N 15 116.971 0.03 . 1 . . . A 84 VAL N . 18559 1 704 . 1 1 85 85 LEU H H 1 7.848 0.005 . 1 . . . A 85 LEU H . 18559 1 705 . 1 1 85 85 LEU HA H 1 3.973 0.005 . 1 . . . A 85 LEU HA . 18559 1 706 . 1 1 85 85 LEU HB2 H 1 1.757 0.005 . 2 . . . A 85 LEU HB2 . 18559 1 707 . 1 1 85 85 LEU HB3 H 1 1.573 0.005 . 2 . . . A 85 LEU HB3 . 18559 1 708 . 1 1 85 85 LEU HG H 1 1.745 0.005 . 1 . . . A 85 LEU HG . 18559 1 709 . 1 1 85 85 LEU HD11 H 1 0.872 0.005 . 2 . . . A 85 LEU HD11 . 18559 1 710 . 1 1 85 85 LEU HD12 H 1 0.872 0.005 . 2 . . . A 85 LEU HD12 . 18559 1 711 . 1 1 85 85 LEU HD13 H 1 0.872 0.005 . 2 . . . A 85 LEU HD13 . 18559 1 712 . 1 1 85 85 LEU HD21 H 1 0.857 0.005 . 2 . . . A 85 LEU HD21 . 18559 1 713 . 1 1 85 85 LEU HD22 H 1 0.857 0.005 . 2 . . . A 85 LEU HD22 . 18559 1 714 . 1 1 85 85 LEU HD23 H 1 0.857 0.005 . 2 . . . A 85 LEU HD23 . 18559 1 715 . 1 1 85 85 LEU C C 13 179.775 0.05 . 1 . . . A 85 LEU C . 18559 1 716 . 1 1 85 85 LEU CA C 13 58.351 0.05 . 1 . . . A 85 LEU CA . 18559 1 717 . 1 1 85 85 LEU CB C 13 41.789 0.05 . 1 . . . A 85 LEU CB . 18559 1 718 . 1 1 85 85 LEU CG C 13 27.093 0.05 . 1 . . . A 85 LEU CG . 18559 1 719 . 1 1 85 85 LEU CD1 C 13 24.750 0.05 . 2 . . . A 85 LEU CD1 . 18559 1 720 . 1 1 85 85 LEU CD2 C 13 23.742 0.05 . 2 . . . A 85 LEU CD2 . 18559 1 721 . 1 1 85 85 LEU N N 15 117.703 0.03 . 1 . . . A 85 LEU N . 18559 1 722 . 1 1 86 86 LEU H H 1 8.262 0.005 . 1 . . . A 86 LEU H . 18559 1 723 . 1 1 86 86 LEU HA H 1 4.052 0.005 . 1 . . . A 86 LEU HA . 18559 1 724 . 1 1 86 86 LEU HB2 H 1 1.783 0.005 . 2 . . . A 86 LEU HB2 . 18559 1 725 . 1 1 86 86 LEU HB3 H 1 1.783 0.005 . 2 . . . A 86 LEU HB3 . 18559 1 726 . 1 1 86 86 LEU HD11 H 1 0.813 0.005 . 2 . . . A 86 LEU HD11 . 18559 1 727 . 1 1 86 86 LEU HD12 H 1 0.813 0.005 . 2 . . . A 86 LEU HD12 . 18559 1 728 . 1 1 86 86 LEU HD13 H 1 0.813 0.005 . 2 . . . A 86 LEU HD13 . 18559 1 729 . 1 1 86 86 LEU HD21 H 1 0.806 0.005 . 2 . . . A 86 LEU HD21 . 18559 1 730 . 1 1 86 86 LEU HD22 H 1 0.806 0.005 . 2 . . . A 86 LEU HD22 . 18559 1 731 . 1 1 86 86 LEU HD23 H 1 0.806 0.005 . 2 . . . A 86 LEU HD23 . 18559 1 732 . 1 1 86 86 LEU C C 13 180.320 0.05 . 1 . . . A 86 LEU C . 18559 1 733 . 1 1 86 86 LEU CA C 13 58.297 0.05 . 1 . . . A 86 LEU CA . 18559 1 734 . 1 1 86 86 LEU CB C 13 41.326 0.05 . 1 . . . A 86 LEU CB . 18559 1 735 . 1 1 86 86 LEU CD1 C 13 26.330 0.05 . 2 . . . A 86 LEU CD1 . 18559 1 736 . 1 1 86 86 LEU CD2 C 13 25.867 0.05 . 2 . . . A 86 LEU CD2 . 18559 1 737 . 1 1 86 86 LEU N N 15 120.001 0.03 . 1 . . . A 86 LEU N . 18559 1 738 . 1 1 87 87 GLN H H 1 8.266 0.005 . 1 . . . A 87 GLN H . 18559 1 739 . 1 1 87 87 GLN HA H 1 4.174 0.005 . 1 . . . A 87 GLN HA . 18559 1 740 . 1 1 87 87 GLN HB2 H 1 1.960 0.005 . 2 . . . A 87 GLN HB2 . 18559 1 741 . 1 1 87 87 GLN HB3 H 1 1.750 0.005 . 2 . . . A 87 GLN HB3 . 18559 1 742 . 1 1 87 87 GLN HG2 H 1 2.626 0.005 . 2 . . . A 87 GLN HG2 . 18559 1 743 . 1 1 87 87 GLN HG3 H 1 3.141 0.005 . 2 . . . A 87 GLN HG3 . 18559 1 744 . 1 1 87 87 GLN HE21 H 1 6.937 0.005 . 2 . . . A 87 GLN HE21 . 18559 1 745 . 1 1 87 87 GLN HE22 H 1 6.937 0.005 . 2 . . . A 87 GLN HE22 . 18559 1 746 . 1 1 87 87 GLN C C 13 178.822 0.05 . 1 . . . A 87 GLN C . 18559 1 747 . 1 1 87 87 GLN CA C 13 57.425 0.05 . 1 . . . A 87 GLN CA . 18559 1 748 . 1 1 87 87 GLN CB C 13 28.502 0.05 . 1 . . . A 87 GLN CB . 18559 1 749 . 1 1 87 87 GLN CG C 13 32.663 0.05 . 1 . . . A 87 GLN CG . 18559 1 750 . 1 1 87 87 GLN N N 15 118.980 0.03 . 1 . . . A 87 GLN N . 18559 1 751 . 1 1 87 87 GLN NE2 N 15 110.595 0.03 . 1 . . . A 87 GLN NE2 . 18559 1 752 . 1 1 88 88 ARG H H 1 8.794 0.005 . 1 . . . A 88 ARG H . 18559 1 753 . 1 1 88 88 ARG HA H 1 3.602 0.005 . 1 . . . A 88 ARG HA . 18559 1 754 . 1 1 88 88 ARG HB2 H 1 2.028 0.005 . 2 . . . A 88 ARG HB2 . 18559 1 755 . 1 1 88 88 ARG HB3 H 1 1.883 0.005 . 2 . . . A 88 ARG HB3 . 18559 1 756 . 1 1 88 88 ARG HG2 H 1 1.676 0.005 . 2 . . . A 88 ARG HG2 . 18559 1 757 . 1 1 88 88 ARG HG3 H 1 2.022 0.005 . 2 . . . A 88 ARG HG3 . 18559 1 758 . 1 1 88 88 ARG HD2 H 1 3.185 0.005 . 2 . . . A 88 ARG HD2 . 18559 1 759 . 1 1 88 88 ARG HD3 H 1 3.185 0.005 . 2 . . . A 88 ARG HD3 . 18559 1 760 . 1 1 88 88 ARG C C 13 179.312 0.05 . 1 . . . A 88 ARG C . 18559 1 761 . 1 1 88 88 ARG CA C 13 60.204 0.05 . 1 . . . A 88 ARG CA . 18559 1 762 . 1 1 88 88 ARG CB C 13 30.008 0.05 . 1 . . . A 88 ARG CB . 18559 1 763 . 1 1 88 88 ARG CG C 13 28.019 0.05 . 1 . . . A 88 ARG CG . 18559 1 764 . 1 1 88 88 ARG CD C 13 44.023 0.05 . 1 . . . A 88 ARG CD . 18559 1 765 . 1 1 88 88 ARG N N 15 121.636 0.03 . 1 . . . A 88 ARG N . 18559 1 766 . 1 1 89 89 ARG H H 1 7.542 0.005 . 1 . . . A 89 ARG H . 18559 1 767 . 1 1 89 89 ARG HA H 1 4.017 0.005 . 1 . . . A 89 ARG HA . 18559 1 768 . 1 1 89 89 ARG HB2 H 1 1.846 0.005 . 2 . . . A 89 ARG HB2 . 18559 1 769 . 1 1 89 89 ARG HB3 H 1 1.846 0.005 . 2 . . . A 89 ARG HB3 . 18559 1 770 . 1 1 89 89 ARG HG2 H 1 1.711 0.005 . 2 . . . A 89 ARG HG2 . 18559 1 771 . 1 1 89 89 ARG HG3 H 1 1.601 0.005 . 2 . . . A 89 ARG HG3 . 18559 1 772 . 1 1 89 89 ARG HD2 H 1 3.124 0.005 . 2 . . . A 89 ARG HD2 . 18559 1 773 . 1 1 89 89 ARG HD3 H 1 3.124 0.005 . 2 . . . A 89 ARG HD3 . 18559 1 774 . 1 1 89 89 ARG C C 13 179.067 0.05 . 1 . . . A 89 ARG C . 18559 1 775 . 1 1 89 89 ARG CA C 13 58.787 0.05 . 1 . . . A 89 ARG CA . 18559 1 776 . 1 1 89 89 ARG CB C 13 29.559 0.05 . 1 . . . A 89 ARG CB . 18559 1 777 . 1 1 89 89 ARG CG C 13 27.270 0.05 . 1 . . . A 89 ARG CG . 18559 1 778 . 1 1 89 89 ARG CD C 13 43.423 0.05 . 1 . . . A 89 ARG CD . 18559 1 779 . 1 1 89 89 ARG N N 15 117.550 0.03 . 1 . . . A 89 ARG N . 18559 1 780 . 1 1 90 90 LYS H H 1 7.616 0.005 . 1 . . . A 90 LYS H . 18559 1 781 . 1 1 90 90 LYS HA H 1 3.970 0.005 . 1 . . . A 90 LYS HA . 18559 1 782 . 1 1 90 90 LYS HB2 H 1 1.886 0.005 . 2 . . . A 90 LYS HB2 . 18559 1 783 . 1 1 90 90 LYS HB3 H 1 1.620 0.005 . 2 . . . A 90 LYS HB3 . 18559 1 784 . 1 1 90 90 LYS C C 13 179.258 0.05 . 1 . . . A 90 LYS C . 18559 1 785 . 1 1 90 90 LYS CA C 13 60.204 0.05 . 1 . . . A 90 LYS CA . 18559 1 786 . 1 1 90 90 LYS CB C 13 32.092 0.05 . 1 . . . A 90 LYS CB . 18559 1 787 . 1 1 90 90 LYS N N 15 118.435 0.03 . 1 . . . A 90 LYS N . 18559 1 788 . 1 1 91 91 ARG H H 1 7.892 0.005 . 1 . . . A 91 ARG H . 18559 1 789 . 1 1 91 91 ARG HA H 1 3.725 0.005 . 1 . . . A 91 ARG HA . 18559 1 790 . 1 1 91 91 ARG HB2 H 1 1.695 0.005 . 2 . . . A 91 ARG HB2 . 18559 1 791 . 1 1 91 91 ARG HB3 H 1 1.413 0.005 . 2 . . . A 91 ARG HB3 . 18559 1 792 . 1 1 91 91 ARG HG2 H 1 1.149 0.005 . 2 . . . A 91 ARG HG2 . 18559 1 793 . 1 1 91 91 ARG HG3 H 1 0.990 0.005 . 2 . . . A 91 ARG HG3 . 18559 1 794 . 1 1 91 91 ARG HD2 H 1 2.409 0.005 . 2 . . . A 91 ARG HD2 . 18559 1 795 . 1 1 91 91 ARG HD3 H 1 2.119 0.005 . 2 . . . A 91 ARG HD3 . 18559 1 796 . 1 1 91 91 ARG C C 13 178.113 0.05 . 1 . . . A 91 ARG C . 18559 1 797 . 1 1 91 91 ARG CA C 13 57.752 0.05 . 1 . . . A 91 ARG CA . 18559 1 798 . 1 1 91 91 ARG CB C 13 30.117 0.05 . 1 . . . A 91 ARG CB . 18559 1 799 . 1 1 91 91 ARG CG C 13 26.711 0.05 . 1 . . . A 91 ARG CG . 18559 1 800 . 1 1 91 91 ARG CD C 13 42.810 0.05 . 1 . . . A 91 ARG CD . 18559 1 801 . 1 1 91 91 ARG N N 15 117.754 0.03 . 1 . . . A 91 ARG N . 18559 1 802 . 1 1 92 92 GLU H H 1 7.655 0.005 . 1 . . . A 92 GLU H . 18559 1 803 . 1 1 92 92 GLU HA H 1 4.011 0.005 . 1 . . . A 92 GLU HA . 18559 1 804 . 1 1 92 92 GLU HB2 H 1 1.988 0.005 . 2 . . . A 92 GLU HB2 . 18559 1 805 . 1 1 92 92 GLU HB3 H 1 1.988 0.005 . 2 . . . A 92 GLU HB3 . 18559 1 806 . 1 1 92 92 GLU HG2 H 1 2.359 0.005 . 2 . . . A 92 GLU HG2 . 18559 1 807 . 1 1 92 92 GLU HG3 H 1 2.213 0.005 . 2 . . . A 92 GLU HG3 . 18559 1 808 . 1 1 92 92 GLU C C 13 177.187 0.05 . 1 . . . A 92 GLU C . 18559 1 809 . 1 1 92 92 GLU CA C 13 58.079 0.05 . 1 . . . A 92 GLU CA . 18559 1 810 . 1 1 92 92 GLU CB C 13 29.558 0.05 . 1 . . . A 92 GLU CB . 18559 1 811 . 1 1 92 92 GLU CG C 13 36.205 0.05 . 1 . . . A 92 GLU CG . 18559 1 812 . 1 1 92 92 GLU N N 15 119.082 0.03 . 1 . . . A 92 GLU N . 18559 1 813 . 1 1 93 93 ASN H H 1 7.736 0.005 . 1 . . . A 93 ASN H . 18559 1 814 . 1 1 93 93 ASN HA H 1 4.651 0.005 . 1 . . . A 93 ASN HA . 18559 1 815 . 1 1 93 93 ASN HB2 H 1 2.853 0.005 . 2 . . . A 93 ASN HB2 . 18559 1 816 . 1 1 93 93 ASN HB3 H 1 2.662 0.005 . 2 . . . A 93 ASN HB3 . 18559 1 817 . 1 1 93 93 ASN HD21 H 1 7.508 0.005 . 2 . . . A 93 ASN HD21 . 18559 1 818 . 1 1 93 93 ASN HD22 H 1 6.815 0.005 . 2 . . . A 93 ASN HD22 . 18559 1 819 . 1 1 93 93 ASN C C 13 175.417 0.05 . 1 . . . A 93 ASN C . 18559 1 820 . 1 1 93 93 ASN CA C 13 53.612 0.05 . 1 . . . A 93 ASN CA . 18559 1 821 . 1 1 93 93 ASN CB C 13 38.956 0.05 . 1 . . . A 93 ASN CB . 18559 1 822 . 1 1 93 93 ASN N N 15 116.426 0.03 . 1 . . . A 93 ASN N . 18559 1 823 . 1 1 93 93 ASN ND2 N 15 112.623 0.03 . 1 . . . A 93 ASN ND2 . 18559 1 824 . 1 1 94 94 MET H H 1 7.750 0.005 . 1 . . . A 94 MET H . 18559 1 825 . 1 1 94 94 MET HA H 1 4.349 0.005 . 1 . . . A 94 MET HA . 18559 1 826 . 1 1 94 94 MET HB2 H 1 2.040 0.005 . 2 . . . A 94 MET HB2 . 18559 1 827 . 1 1 94 94 MET HB3 H 1 1.891 0.005 . 2 . . . A 94 MET HB3 . 18559 1 828 . 1 1 94 94 MET HG2 H 1 2.535 0.005 . 2 . . . A 94 MET HG2 . 18559 1 829 . 1 1 94 94 MET HG3 H 1 2.440 0.005 . 2 . . . A 94 MET HG3 . 18559 1 830 . 1 1 94 94 MET CA C 13 56.240 0.05 . 1 . . . A 94 MET CA . 18559 1 831 . 1 1 94 94 MET CB C 13 33.318 0.05 . 1 . . . A 94 MET CB . 18559 1 832 . 1 1 94 94 MET CG C 13 32.091 0.05 . 1 . . . A 94 MET CG . 18559 1 833 . 1 1 94 94 MET N N 15 119.507 0.03 . 1 . . . A 94 MET N . 18559 1 834 . 1 1 97 97 GLY HA2 H 1 3.888 0.005 . 2 . . . A 97 GLY HA2 . 18559 1 835 . 1 1 97 97 GLY HA3 H 1 3.888 0.005 . 2 . . . A 97 GLY HA3 . 18559 1 836 . 1 1 97 97 GLY C C 13 173.946 0.05 . 1 . . . A 97 GLY C . 18559 1 837 . 1 1 97 97 GLY CA C 13 45.494 0.05 . 1 . . . A 97 GLY CA . 18559 1 838 . 1 1 98 98 ASP H H 1 8.191 0.005 . 1 . . . A 98 ASP H . 18559 1 839 . 1 1 98 98 ASP HA H 1 4.642 0.005 . 1 . . . A 98 ASP HA . 18559 1 840 . 1 1 98 98 ASP HB2 H 1 2.706 0.005 . 2 . . . A 98 ASP HB2 . 18559 1 841 . 1 1 98 98 ASP HB3 H 1 2.619 0.005 . 2 . . . A 98 ASP HB3 . 18559 1 842 . 1 1 98 98 ASP CA C 13 54.387 0.05 . 1 . . . A 98 ASP CA . 18559 1 843 . 1 1 98 98 ASP CB C 13 41.312 0.05 . 1 . . . A 98 ASP CB . 18559 1 844 . 1 1 98 98 ASP N N 15 120.563 0.03 . 1 . . . A 98 ASP N . 18559 1 stop_ save_