data_16778 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16778 _Entry.Title ; Solution structure of the CBX7 chromodomain in complex with a H3K27me2 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-17 _Entry.Accession_date 2010-03-17 _Entry.Last_release_date 2011-05-26 _Entry.Original_release_date 2011-05-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Kyoko Yap . L. . 16778 2 Lei Zeng . . . 16778 3 Ming-Ming Zhou . . . 16778 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 . 'not applicable' 'not applicable' . 16778 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID chromatin-binding . 16778 chromobox . 16778 'histone modification' . 16778 'lysine methylation' . 16778 polycomb . 16778 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16778 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 308 16778 '15N chemical shifts' 68 16778 '1H chemical shifts' 631 16778 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-05-26 2010-03-17 original author . 16778 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KVM 'BMRB Entry Tracking System' 16778 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16778 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20541999 _Citation.Full_citation . _Citation.Title 'Molecular interplay of the noncoding RNA ANRIL and methylated histone H3 lysine 27 by polycomb CBX7 in transcriptional silencing of INK4a' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 662 _Citation.Page_last 674 _Citation.Year 2010 _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 Kyoko Yap . L. . 16778 1 2 Side Li . . . 16778 1 3 Ana Munoz-Cabello . M. . 16778 1 4 Selina Raguz . . . 16778 1 5 Lei Zeng . . . 16778 1 6 Shiraz Mujtaba . . . 16778 1 7 Jesus Gil . . . 16778 1 8 Martin Walsh . J. . 16778 1 9 Ming-Ming Zhou . . . 16778 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16778 _Assembly.ID 1 _Assembly.Name 'CBX7/H3K27me2 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CBX7_chromodomain 1 $CBX7_chromodomain A . yes native no no . . . 16778 1 2 H3K27me2_peptide 2 $H3K27me2_peptide B . yes native no no . . . 16778 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBX7_chromodomain _Entity.Sf_category entity _Entity.Sf_framecode CBX7_chromodomain _Entity.Entry_ID 16778 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBX7_chromodomain _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 ; MELSAIGEQVFAVESIRKKR VRKGKVEYLVKWKGWPPKYS TWEPEEHILDPRLVMAYEEK EERDRASGYRK ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment chromodomain _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8555.949 _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 BMRB 15674 . cbx7 . . . . . 78.87 73 100.00 100.00 8.24e-31 . . . . 16778 1 2 no BMRB 17072 . Cbx7 . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1 3 no BMRB 17079 . Cbx7 . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1 4 no PDB 2K1B . "Solution Nmr Structure Of The Chromo Domain Of The Chromobox Protein Homolog 7" . . . . . 78.87 73 100.00 100.00 8.24e-31 . . . . 16778 1 5 no PDB 2KVM . "Solution Structure Of The Cbx7 Chromodomain In Complex With A H3k27me2 Peptide" . . . . . 100.00 74 100.00 100.00 1.15e-41 . . . . 16778 1 6 no PDB 2L12 . "Solution Nmr Structure Of The Chromobox Protein 7 With H3k9me3" . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1 7 no PDB 2L1B . "Solution Nmr Structure Of The Chromobox Protein Cbx7 With H3k27me3" . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1 8 no PDB 4MN3 . "Chromodomain Antagonists That Target The Polycomb-group Methyllysine Reader Protein Chromobox Homolog 7 (cbx7)" . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1 9 no DBJ BAI46775 . "chromobox homolog 7 [synthetic construct]" . . . . . 100.00 251 100.00 100.00 1.10e-40 . . . . 16778 1 10 no GB AAH21398 . "Chromobox homolog 7 [Mus musculus]" . . . . . 100.00 158 100.00 100.00 1.28e-41 . . . . 16778 1 11 no GB AAH51773 . "Chromobox homolog 7 [Homo sapiens]" . . . . . 100.00 251 100.00 100.00 1.29e-40 . . . . 16778 1 12 no GB AAH62392 . "Chromobox homolog 7 [Rattus norvegicus]" . . . . . 100.00 158 98.59 100.00 4.31e-41 . . . . 16778 1 13 no GB AAR26721 . "chromobox 7 [Mus musculus]" . . . . . 100.00 158 100.00 100.00 1.28e-41 . . . . 16778 1 14 no GB AAX94038 . "chromobox-like protein 7 [Bos taurus]" . . . . . 80.28 135 100.00 100.00 5.44e-31 . . . . 16778 1 15 no REF NP_001179547 . "chromobox protein homolog 7 [Bos taurus]" . . . . . 100.00 251 100.00 100.00 9.80e-41 . . . . 16778 1 16 no REF NP_001247702 . "chromobox protein homolog 7 [Macaca mulatta]" . . . . . 100.00 251 100.00 100.00 1.10e-40 . . . . 16778 1 17 no REF NP_659060 . "chromobox protein homolog 7 [Mus musculus]" . . . . . 100.00 158 100.00 100.00 1.28e-41 . . . . 16778 1 18 no REF NP_783640 . "chromobox protein homolog 7 [Homo sapiens]" . . . . . 100.00 251 100.00 100.00 1.10e-40 . . . . 16778 1 19 no REF NP_954548 . "chromobox protein homolog 7 [Rattus norvegicus]" . . . . . 100.00 158 98.59 100.00 4.31e-41 . . . . 16778 1 20 no SP O95931 . "RecName: Full=Chromobox protein homolog 7" . . . . . 100.00 251 100.00 100.00 1.10e-40 . . . . 16778 1 21 no SP P60889 . "RecName: Full=Chromobox protein homolog 7" . . . . . 100.00 158 98.59 100.00 4.31e-41 . . . . 16778 1 22 no SP Q8VDS3 . "RecName: Full=Chromobox protein homolog 7" . . . . . 100.00 158 100.00 100.00 1.28e-41 . . . . 16778 1 23 no TPG DAA29144 . "TPA: chromobox homolog 7 [Bos taurus]" . . . . . 100.00 251 100.00 100.00 9.80e-41 . . . . 16778 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 . MET . 16778 1 2 . GLU . 16778 1 3 . LEU . 16778 1 4 . SER . 16778 1 5 . ALA . 16778 1 6 . ILE . 16778 1 7 . GLY . 16778 1 8 . GLU . 16778 1 9 . GLN . 16778 1 10 . VAL . 16778 1 11 . PHE . 16778 1 12 . ALA . 16778 1 13 . VAL . 16778 1 14 . GLU . 16778 1 15 . SER . 16778 1 16 . ILE . 16778 1 17 . ARG . 16778 1 18 . LYS . 16778 1 19 . LYS . 16778 1 20 . ARG . 16778 1 21 . VAL . 16778 1 22 . ARG . 16778 1 23 . LYS . 16778 1 24 . GLY . 16778 1 25 . LYS . 16778 1 26 . VAL . 16778 1 27 . GLU . 16778 1 28 . TYR . 16778 1 29 . LEU . 16778 1 30 . VAL . 16778 1 31 . LYS . 16778 1 32 . TRP . 16778 1 33 . LYS . 16778 1 34 . GLY . 16778 1 35 . TRP . 16778 1 36 . PRO . 16778 1 37 . PRO . 16778 1 38 . LYS . 16778 1 39 . TYR . 16778 1 40 . SER . 16778 1 41 . THR . 16778 1 42 . TRP . 16778 1 43 . GLU . 16778 1 44 . PRO . 16778 1 45 . GLU . 16778 1 46 . GLU . 16778 1 47 . HIS . 16778 1 48 . ILE . 16778 1 49 . LEU . 16778 1 50 . ASP . 16778 1 51 . PRO . 16778 1 52 . ARG . 16778 1 53 . LEU . 16778 1 54 . VAL . 16778 1 55 . MET . 16778 1 56 . ALA . 16778 1 57 . TYR . 16778 1 58 . GLU . 16778 1 59 . GLU . 16778 1 60 . LYS . 16778 1 61 . GLU . 16778 1 62 . GLU . 16778 1 63 . ARG . 16778 1 64 . ASP . 16778 1 65 . ARG . 16778 1 66 . ALA . 16778 1 67 . SER . 16778 1 68 . GLY . 16778 1 69 . TYR . 16778 1 70 . ARG . 16778 1 71 . LYS . 16778 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 16778 1 . GLU 2 2 16778 1 . LEU 3 3 16778 1 . SER 4 4 16778 1 . ALA 5 5 16778 1 . ILE 6 6 16778 1 . GLY 7 7 16778 1 . GLU 8 8 16778 1 . GLN 9 9 16778 1 . VAL 10 10 16778 1 . PHE 11 11 16778 1 . ALA 12 12 16778 1 . VAL 13 13 16778 1 . GLU 14 14 16778 1 . SER 15 15 16778 1 . ILE 16 16 16778 1 . ARG 17 17 16778 1 . LYS 18 18 16778 1 . LYS 19 19 16778 1 . ARG 20 20 16778 1 . VAL 21 21 16778 1 . ARG 22 22 16778 1 . LYS 23 23 16778 1 . GLY 24 24 16778 1 . LYS 25 25 16778 1 . VAL 26 26 16778 1 . GLU 27 27 16778 1 . TYR 28 28 16778 1 . LEU 29 29 16778 1 . VAL 30 30 16778 1 . LYS 31 31 16778 1 . TRP 32 32 16778 1 . LYS 33 33 16778 1 . GLY 34 34 16778 1 . TRP 35 35 16778 1 . PRO 36 36 16778 1 . PRO 37 37 16778 1 . LYS 38 38 16778 1 . TYR 39 39 16778 1 . SER 40 40 16778 1 . THR 41 41 16778 1 . TRP 42 42 16778 1 . GLU 43 43 16778 1 . PRO 44 44 16778 1 . GLU 45 45 16778 1 . GLU 46 46 16778 1 . HIS 47 47 16778 1 . ILE 48 48 16778 1 . LEU 49 49 16778 1 . ASP 50 50 16778 1 . PRO 51 51 16778 1 . ARG 52 52 16778 1 . LEU 53 53 16778 1 . VAL 54 54 16778 1 . MET 55 55 16778 1 . ALA 56 56 16778 1 . TYR 57 57 16778 1 . GLU 58 58 16778 1 . GLU 59 59 16778 1 . LYS 60 60 16778 1 . GLU 61 61 16778 1 . GLU 62 62 16778 1 . ARG 63 63 16778 1 . ASP 64 64 16778 1 . ARG 65 65 16778 1 . ALA 66 66 16778 1 . SER 67 67 16778 1 . GLY 68 68 16778 1 . TYR 69 69 16778 1 . ARG 70 70 16778 1 . LYS 71 71 16778 1 stop_ save_ save_H3K27me2_peptide _Entity.Sf_category entity _Entity.Sf_framecode H3K27me2_peptide _Entity.Entry_ID 16778 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name H3K27me2_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code APRKQLATKAARXSAP _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'histone H3 residues 15-30 with dimethylated lysine 27' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1726.093 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-02-23 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 BMRB 6997 . me_K27_H3_Peptide . . . . . 100.00 21 100.00 100.00 6.57e+00 . . . . 16778 2 2 no PDB 1PDQ . "Polycomb Chromodomain Complexed With The Histone H3 Tail Containing Trimethyllysine 27" . . . . . 100.00 18 100.00 100.00 7.23e+00 . . . . 16778 2 3 no PDB 2G46 . "Structure Of Vset In Complex With Mek27 H3 Pept. And Cofactor Product Sah >gi|159164569|pdb|2G46|D Chain D, Structure Of Vset I" . . . . . 100.00 21 100.00 100.00 6.57e+00 . . . . 16778 2 4 no PDB 2KVM . "Solution Structure Of The Cbx7 Chromodomain In Complex With A H3k27me2 Peptide" . . . . . 100.00 16 100.00 100.00 8.50e+00 . . . . 16778 2 5 no PDB 3N9P . "Cekdm7a From C.Elegans, Complex With H3k4me3k27me2 Peptide And Nog >gi|299856890|pdb|3N9P|C Chain C, Cekdm7a From C.Elegans, Co" . . . . . 100.00 32 100.00 100.00 6.03e+00 . . . . 16778 2 6 no DBJ BAM62356 . "histone 3, partial [Anisodevonia ohshimai]" . . . . . 100.00 109 100.00 100.00 5.74e+00 . . . . 16778 2 7 no GB AAY18719 . "histone 3 [Dilocarcinus laevifrons]" . . . . . 100.00 102 100.00 100.00 5.60e+00 . . . . 16778 2 8 no GB ABB83163 . "histone H3 [Pomacea bridgesi]" . . . . . 100.00 91 100.00 100.00 4.43e+00 . . . . 16778 2 9 no GB ABL95239 . "histone H3 [Anelosimus studiosus]" . . . . . 100.00 117 100.00 100.00 6.56e+00 . . . . 16778 2 10 no GB ABL95241 . "histone H3 [Anelosimus studiosus]" . . . . . 100.00 118 100.00 100.00 6.54e+00 . . . . 16778 2 11 no GB ABN80289 . "histone H3 [Plexippus paykulli]" . . . . . 100.00 116 100.00 100.00 6.45e+00 . . . . 16778 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 1 215 ALA . 16778 2 2 216 PRO . 16778 2 3 217 ARG . 16778 2 4 218 LYS . 16778 2 5 219 GLN . 16778 2 6 220 LEU . 16778 2 7 221 ALA . 16778 2 8 222 THR . 16778 2 9 223 LYS . 16778 2 10 224 ALA . 16778 2 11 225 ALA . 16778 2 12 226 ARG . 16778 2 13 227 MLY . 16778 2 14 228 SER . 16778 2 15 229 ALA . 16778 2 16 230 PRO . 16778 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 16778 2 . PRO 2 2 16778 2 . ARG 3 3 16778 2 . LYS 4 4 16778 2 . GLN 5 5 16778 2 . LEU 6 6 16778 2 . ALA 7 7 16778 2 . THR 8 8 16778 2 . LYS 9 9 16778 2 . ALA 10 10 16778 2 . ALA 11 11 16778 2 . ARG 12 12 16778 2 . MLY 13 13 16778 2 . SER 14 14 16778 2 . ALA 15 15 16778 2 . PRO 16 16 16778 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 16778 _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 $CBX7_chromodomain . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16778 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 16778 _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 $CBX7_chromodomain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET28a . . . . . . 16778 1 2 2 $H3K27me2_peptide . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16778 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLY _Chem_comp.Entry_ID 16778 _Chem_comp.ID MLY _Chem_comp.Provenance . _Chem_comp.Name N-DIMETHYL-LYSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code MLY _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code MLY _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H18 N2 O2' _Chem_comp.Formula_weight 174.241 _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 2MYS _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:10:45 2009 ; _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 CN(C)CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16778 MLY CN(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16778 MLY CN(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16778 MLY CN(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 16778 MLY InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1/f/h11H InChI InChI 1.02b 16778 MLY O=C(O)C(N)CCCCN(C)C SMILES ACDLabs 10.04 16778 MLY XXEWFEBMSGLYBY-MLMLSQDADZ InChIKey InChI 1.02b 16778 MLY 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 '(2S)-2-amino-6-dimethylamino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16778 MLY N~6~,N~6~-dimethyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 16778 MLY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . . . . . . . 30.734 . 31.700 . 84.129 . 0.254 -0.054 -3.504 . . 16778 MLY CA . CA . . C . . S 0 . . . . . . . . . . 30.008 . 31.772 . 85.465 . -0.408 0.467 -2.256 . . 16778 MLY CB . CB . . C . . N 0 . . . . . . . . . . 28.866 . 32.726 . 85.430 . 0.352 -0.033 -1.026 . . 16778 MLY CD . CD . . C . . N 0 . . . . . . . . . . 27.216 . 30.876 . 86.047 . 0.439 -0.003 1.470 . . 16778 MLY CE . CE . . C . . N 0 . . . . . . . . . . 25.708 . 30.712 . 86.248 . -0.233 0.526 2.737 . . 16778 MLY CG . CG . . C . . N 0 . . . . . . . . . . 27.670 . 32.308 . 86.280 . -0.321 0.496 0.240 . . 16778 MLY CH1 . CH1 . . C . . N 0 . . . . . . . . . . 23.809 . 29.228 . 86.351 . -0.197 0.587 5.093 . . 16778 MLY CH2 . CH2 . . C . . N 0 . . . . . . . . . . 25.992 . 28.420 . 85.520 . 0.321 -1.412 3.958 . . 16778 MLY H . H . . H . . N 0 . . . . . . . . . . 31.679 . 31.359 . 86.619 . -2.166 0.271 -1.307 . . 16778 MLY H2 . H2 . . H . . N 0 . . . . . . . . . . 30.383 . 32.004 . 87.476 . -1.754 -1.020 -2.191 . . 16778 MLY HA . HA . . H . . N 0 . . . . . . . . . . 29.580 . 30.756 . 85.633 . -0.401 1.557 -2.269 . . 16778 MLY HB2 . HB2 . . H . . N 0 . . . . . . . . . . 29.205 . 33.749 . 85.713 . 1.381 0.322 -1.067 . . 16778 MLY HB3 . HB3 . . H . . N 0 . . . . . . . . . . 28.548 . 32.914 . 84.377 . 0.344 -1.123 -1.013 . . 16778 MLY HD2 . HD2 . . H . . N 0 . . . . . . . . . . 27.532 . 30.509 . 85.042 . 1.469 0.352 1.429 . . 16778 MLY HD3 . HD3 . . H . . N 0 . . . . . . . . . . 27.788 . 30.161 . 86.683 . 0.432 -1.093 1.483 . . 16778 MLY HE2 . HE2 . . H . . N 0 . . . . . . . . . . 25.351 . 31.363 . 87.080 . -1.263 0.170 2.777 . . 16778 MLY HE3 . HE3 . . H . . N 0 . . . . . . . . . . 25.148 . 31.168 . 85.398 . -0.226 1.616 2.724 . . 16778 MLY HG2 . HG2 . . H . . N 0 . . . . . . . . . . 27.878 . 32.481 . 87.361 . -1.350 0.141 0.281 . . 16778 MLY HG3 . HG3 . . H . . N 0 . . . . . . . . . . 26.820 . 33.016 . 86.136 . -0.313 1.586 0.227 . . 16778 MLY HH11 . HH11 . . H . . N 0 . . . . . . . . . . 23.482 . 28.174 . 86.512 . 0.310 0.256 5.999 . . 16778 MLY HH12 . HH12 . . H . . N 0 . . . . . . . . . . 23.291 . 29.936 . 87.039 . -0.190 1.676 5.050 . . 16778 MLY HH13 . HH13 . . H . . N 0 . . . . . . . . . . 23.434 . 29.638 . 85.384 . -1.227 0.230 5.103 . . 16778 MLY HH21 . HH21 . . H . . N 0 . . . . . . . . . . 25.665 . 27.366 . 85.681 . 0.822 -1.862 3.101 . . 16778 MLY HH22 . HH22 . . H . . N 0 . . . . . . . . . . 25.867 . 28.739 . 84.458 . 0.753 -1.804 4.878 . . 16778 MLY HH23 . HH23 . . H . . N 0 . . . . . . . . . . 27.099 . 28.531 . 85.593 . -0.741 -1.651 3.925 . . 16778 MLY HXT . HXT . . H . . N 0 . . . . . . . . . . 30.568 . 30.981 . 82.315 . 1.653 0.321 -4.896 . . 16778 MLY N . N . . N . . N 0 . . . . . . . . . . 30.897 . 32.013 . 86.595 . -1.796 -0.012 -2.201 . . 16778 MLY NZ . NZ . . N . . N 0 . . . . . . . . . . 25.277 . 29.321 . 86.461 . 0.496 0.045 3.917 . . 16778 MLY O . O . . O . . N 0 . . . . . . . . . . 31.846 . 32.183 . 83.971 . -0.089 -1.113 -3.973 . . 16778 MLY OXT . OXT . . O . . N 0 . . . . . . . . . . 30.115 . 31.026 . 83.149 . 1.227 0.656 -4.095 . . 16778 MLY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA . . . . 16778 MLY 2 . SING N H . . . . 16778 MLY 3 . SING N H2 . . . . 16778 MLY 4 . SING CA CB . . . . 16778 MLY 5 . SING CA C . . . . 16778 MLY 6 . SING CA HA . . . . 16778 MLY 7 . SING CB CG . . . . 16778 MLY 8 . SING CB HB2 . . . . 16778 MLY 9 . SING CB HB3 . . . . 16778 MLY 10 . SING CG CD . . . . 16778 MLY 11 . SING CG HG2 . . . . 16778 MLY 12 . SING CG HG3 . . . . 16778 MLY 13 . SING CD CE . . . . 16778 MLY 14 . SING CD HD2 . . . . 16778 MLY 15 . SING CD HD3 . . . . 16778 MLY 16 . SING CE NZ . . . . 16778 MLY 17 . SING CE HE2 . . . . 16778 MLY 18 . SING CE HE3 . . . . 16778 MLY 19 . SING NZ CH1 . . . . 16778 MLY 20 . SING NZ CH2 . . . . 16778 MLY 21 . SING CH1 HH11 . . . . 16778 MLY 22 . SING CH1 HH12 . . . . 16778 MLY 23 . SING CH1 HH13 . . . . 16778 MLY 24 . SING CH2 HH21 . . . . 16778 MLY 25 . SING CH2 HH22 . . . . 16778 MLY 26 . SING CH2 HH23 . . . . 16778 MLY 27 . DOUB C O . . . . 16778 MLY 28 . SING C OXT . . . . 16778 MLY 29 . SING OXT HXT . . . . 16778 MLY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16778 _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 'CBX7 chromodomain' '[U-100% 15N]' . . 1 $CBX7_chromodomain . . 0.5 . . mM . . . . 16778 1 2 'H3K27me2 peptide' 'natural abundance' . . 2 $H3K27me2_peptide . . 0.75 . . mM . . . . 16778 1 3 'sodium phosphate' 'natural abundance' . . . . . . 4.3 . . mM . . . . 16778 1 4 'potassium phosphate' 'natural abundance' . . . . . . 1.4 . . mM . . . . 16778 1 5 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16778 1 6 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 16778 1 7 'potassium chloride' 'natural abundance' . . . . . . 3 . . mM . . . . 16778 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16778 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16778 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16778 _Sample.ID 2 _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 'CBX7 chromodomain' '[U-100% 13C; U-100% 15N]' . . 1 $CBX7_chromodomain . . 0.5 . . mM . . . . 16778 2 2 'H3K27me2 peptide' 'natural abundance' . . 2 $H3K27me2_peptide . . 0.75 . . mM . . . . 16778 2 3 'sodium phosphate' 'natural abundance' . . . . . . 4.3 . . mM . . . . 16778 2 4 'potassium phosphate' 'natural abundance' . . . . . . 1.4 . . mM . . . . 16778 2 5 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16778 2 6 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 16778 2 7 'potassium chloride' 'natural abundance' . . . . . . 3 . . mM . . . . 16778 2 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16778 2 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16778 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16778 _Sample.ID 3 _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 'H3K27me2 peptide' 'natural abundance' . . 2 $H3K27me2_peptide . . 0.5 . . mM . . . . 16778 3 2 'sodium phosphate' 'natural abundance' . . . . . . 4.3 . . mM . . . . 16778 3 3 'potassium phosphate' 'natural abundance' . . . . . . 1.4 . . mM . . . . 16778 3 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16778 3 5 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 16778 3 6 'potassium chloride' 'natural abundance' . . . . . . 3 . . mM . . . . 16778 3 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16778 3 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16778 3 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 16778 _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' 140 . mM 16778 1 pH 7.4 . pH 16778 1 pressure 1 . atm 16778 1 temperature 298 . K 16778 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16778 _Software.ID 1 _Software.Name ARIA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16778 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16778 1 'structure solution' 16778 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16778 _Software.ID 2 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16778 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16778 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16778 _Software.ID 3 _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' . . 16778 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16778 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16778 _Software.ID 4 _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' . . 16778 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16778 4 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16778 _Software.ID 5 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16778 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16778 5 'peak picking' 16778 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16778 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16778 _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_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16778 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16778 _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 DRX . 500 . . . 16778 1 2 spectrometer_2 Bruker Avance . 800 . . . 16778 1 3 spectrometer_3 Bruker DRX . 600 . . . 16778 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 16778 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16778 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16778 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16778 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16778 1 5 '3D HN(COCA)CB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16778 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16778 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16778 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16778 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 16778 _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 . . . . . . . . . 16778 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16778 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16778 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 16778 _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 '2D 1H-15N HSQC' . . . 16778 1 2 '2D 1H-13C HSQC' . . . 16778 1 3 '2D 1H-1H TOCSY' . . . 16778 1 4 '3D HNCACB' . . . 16778 1 5 '3D HN(COCA)CB' . . . 16778 1 8 '3D HCCH-TOCSY' . . . 16778 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 5 $NMRView . . 16778 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.216 0.04 . 1 . . . . 1 M HA . 16778 1 2 . 1 1 1 1 MET HA H 1 4.284 0.04 . 1 . . . . 1 M HA . 16778 1 3 . 1 1 1 1 MET HB2 H 1 1.856 0.04 . 2 . . . . 1 M HB2 . 16778 1 4 . 1 1 1 1 MET HB3 H 1 1.856 0.04 . 2 . . . . 1 M HB3 . 16778 1 5 . 1 1 1 1 MET CA C 13 55.817 0.40 . 1 . . . . 1 M CA . 16778 1 6 . 1 1 1 1 MET CB C 13 33.379 0.40 . 1 . . . . 1 M CB . 16778 1 7 . 1 1 1 1 MET N N 15 121.434 0.40 . 1 . . . . 1 M N . 16778 1 8 . 1 1 2 2 GLU H H 1 8.357 0.04 . 1 . . . . 2 E H . 16778 1 9 . 1 1 2 2 GLU HA H 1 4.128 0.04 . 1 . . . . 2 E HA . 16778 1 10 . 1 1 2 2 GLU HB2 H 1 1.845 0.04 . 2 . . . . 2 E HB2 . 16778 1 11 . 1 1 2 2 GLU HB3 H 1 1.845 0.04 . 2 . . . . 2 E HB3 . 16778 1 12 . 1 1 2 2 GLU HG2 H 1 2.135 0.04 . 2 . . . . 2 E HG2 . 16778 1 13 . 1 1 2 2 GLU HG3 H 1 2.135 0.04 . 2 . . . . 2 E HG3 . 16778 1 14 . 1 1 2 2 GLU CA C 13 56.191 0.40 . 1 . . . . 2 E CA . 16778 1 15 . 1 1 2 2 GLU CB C 13 29.681 0.40 . 1 . . . . 2 E CB . 16778 1 16 . 1 1 2 2 GLU CG C 13 34.213 0.40 . 1 . . . . 2 E CG . 16778 1 17 . 1 1 2 2 GLU N N 15 122.191 0.40 . 1 . . . . 2 E N . 16778 1 18 . 1 1 3 3 LEU H H 1 8.282 0.04 . 1 . . . . 3 L H . 16778 1 19 . 1 1 3 3 LEU HA H 1 4.286 0.04 . 1 . . . . 3 L HA . 16778 1 20 . 1 1 3 3 LEU HB2 H 1 1.49 0.04 . 2 . . . . 3 L HB2 . 16778 1 21 . 1 1 3 3 LEU HB3 H 1 1.49 0.04 . 2 . . . . 3 L HB3 . 16778 1 22 . 1 1 3 3 LEU HD11 H 1 0.004 0.04 . 2 . . . . 3 L HD11 . 16778 1 23 . 1 1 3 3 LEU HD12 H 1 0.004 0.04 . 2 . . . . 3 L HD12 . 16778 1 24 . 1 1 3 3 LEU HD13 H 1 0.004 0.04 . 2 . . . . 3 L HD13 . 16778 1 25 . 1 1 3 3 LEU HD21 H 1 0.004 0.04 . 2 . . . . 3 L HD21 . 16778 1 26 . 1 1 3 3 LEU HD22 H 1 0.004 0.04 . 2 . . . . 3 L HD22 . 16778 1 27 . 1 1 3 3 LEU HD23 H 1 0.004 0.04 . 2 . . . . 3 L HD23 . 16778 1 28 . 1 1 3 3 LEU CD1 C 13 21.927 0.40 . 2 . . . . 3 L CD1 . 16778 1 29 . 1 1 3 3 LEU CD2 C 13 19.564 0.40 . 2 . . . . 3 L CD2 . 16778 1 30 . 1 1 3 3 LEU N N 15 123.555 0.40 . 1 . . . . 3 L N . 16778 1 31 . 1 1 4 4 SER H H 1 8.203 0.04 . 1 . . . . 4 S H . 16778 1 32 . 1 1 4 4 SER HA H 1 4.312 0.04 . 1 . . . . 4 S HA . 16778 1 33 . 1 1 4 4 SER HB2 H 1 3.85 0.04 . 2 . . . . 4 S HB2 . 16778 1 34 . 1 1 4 4 SER HB3 H 1 3.85 0.04 . 2 . . . . 4 S HB3 . 16778 1 35 . 1 1 4 4 SER CB C 13 64.328 0.40 . 1 . . . . 4 S CB . 16778 1 36 . 1 1 4 4 SER N N 15 116.09 0.40 . 1 . . . . 4 S N . 16778 1 37 . 1 1 5 5 ALA H H 1 8.272 0.04 . 1 . . . . 5 A H . 16778 1 38 . 1 1 5 5 ALA HA H 1 4.253 0.04 . 1 . . . . 5 A HA . 16778 1 39 . 1 1 5 5 ALA HB1 H 1 1.305 0.04 . 1 . . . . 5 A HB1 . 16778 1 40 . 1 1 5 5 ALA HB2 H 1 1.305 0.04 . 1 . . . . 5 A HB2 . 16778 1 41 . 1 1 5 5 ALA HB3 H 1 1.305 0.04 . 1 . . . . 5 A HB3 . 16778 1 42 . 1 1 5 5 ALA CA C 13 52.643 0.40 . 1 . . . . 5 A CA . 16778 1 43 . 1 1 5 5 ALA CB C 13 19.646 0.40 . 1 . . . . 5 A CB . 16778 1 44 . 1 1 5 5 ALA N N 15 125.443 0.40 . 1 . . . . 5 A N . 16778 1 45 . 1 1 6 6 ILE H H 1 7.898 0.04 . 1 . . . . 6 I H . 16778 1 46 . 1 1 6 6 ILE HA H 1 4.031 0.04 . 1 . . . . 6 I HA . 16778 1 47 . 1 1 6 6 ILE HB H 1 1.782 0.04 . 1 . . . . 6 I HB . 16778 1 48 . 1 1 6 6 ILE HD11 H 1 0.745 0.04 . 1 . . . . 6 I HD11 . 16778 1 49 . 1 1 6 6 ILE HD12 H 1 0.745 0.04 . 1 . . . . 6 I HD12 . 16778 1 50 . 1 1 6 6 ILE HD13 H 1 0.745 0.04 . 1 . . . . 6 I HD13 . 16778 1 51 . 1 1 6 6 ILE HG12 H 1 1.389 0.04 . 2 . . . . 6 I HG12 . 16778 1 52 . 1 1 6 6 ILE HG13 H 1 1.389 0.04 . 2 . . . . 6 I HG13 . 16778 1 53 . 1 1 6 6 ILE HG21 H 1 0.745 0.04 . 1 . . . . 6 I HG21 . 16778 1 54 . 1 1 6 6 ILE HG22 H 1 0.745 0.04 . 1 . . . . 6 I HG22 . 16778 1 55 . 1 1 6 6 ILE HG23 H 1 0.745 0.04 . 1 . . . . 6 I HG23 . 16778 1 56 . 1 1 6 6 ILE CA C 13 61.073 0.40 . 1 . . . . 6 I CA . 16778 1 57 . 1 1 6 6 ILE CB C 13 38.383 0.40 . 1 . . . . 6 I CB . 16778 1 58 . 1 1 6 6 ILE CD1 C 13 13.324 0.40 . 1 . . . . 6 I CD1 . 16778 1 59 . 1 1 6 6 ILE CG1 C 13 27.69 0.40 . 1 . . . . 6 I CG1 . 16778 1 60 . 1 1 6 6 ILE CG2 C 13 17.922 0.40 . 1 . . . . 6 I CG2 . 16778 1 61 . 1 1 6 6 ILE N N 15 118.556 0.40 . 1 . . . . 6 I N . 16778 1 62 . 1 1 7 7 GLY H H 1 8.189 0.04 . 1 . . . . 7 G H . 16778 1 63 . 1 1 7 7 GLY HA2 H 1 3.853 0.04 . 2 . . . . 7 G HA2 . 16778 1 64 . 1 1 7 7 GLY HA3 H 1 3.853 0.04 . 2 . . . . 7 G HA3 . 16778 1 65 . 1 1 7 7 GLY CA C 13 45.662 0.40 . 1 . . . . 7 G CA . 16778 1 66 . 1 1 7 7 GLY N N 15 110.775 0.40 . 1 . . . . 7 G N . 16778 1 67 . 1 1 8 8 GLU H H 1 8.103 0.04 . 1 . . . . 8 E H . 16778 1 68 . 1 1 8 8 GLU HA H 1 4.168 0.04 . 1 . . . . 8 E HA . 16778 1 69 . 1 1 8 8 GLU HB2 H 1 1.818 0.04 . 2 . . . . 8 E HB2 . 16778 1 70 . 1 1 8 8 GLU HB3 H 1 1.818 0.04 . 2 . . . . 8 E HB3 . 16778 1 71 . 1 1 8 8 GLU HG2 H 1 2.173 0.04 . 2 . . . . 8 E HG2 . 16778 1 72 . 1 1 8 8 GLU HG3 H 1 2.173 0.04 . 2 . . . . 8 E HG3 . 16778 1 73 . 1 1 8 8 GLU CA C 13 56.464 0.40 . 1 . . . . 8 E CA . 16778 1 74 . 1 1 8 8 GLU CB C 13 30.641 0.40 . 1 . . . . 8 E CB . 16778 1 75 . 1 1 8 8 GLU N N 15 120.126 0.40 . 1 . . . . 8 E N . 16778 1 76 . 1 1 9 9 GLN H H 1 8.437 0.04 . 1 . . . . 9 Q H . 16778 1 77 . 1 1 9 9 GLN HA H 1 4.22 0.04 . 1 . . . . 9 Q HA . 16778 1 78 . 1 1 9 9 GLN HB2 H 1 1.643 0.04 . 2 . . . . 9 Q HB2 . 16778 1 79 . 1 1 9 9 GLN HB3 H 1 1.643 0.04 . 2 . . . . 9 Q HB3 . 16778 1 80 . 1 1 9 9 GLN HE21 H 1 6.762 0.04 . 2 . . . . 9 Q HE21 . 16778 1 81 . 1 1 9 9 GLN HE22 H 1 6.762 0.04 . 2 . . . . 9 Q HE22 . 16778 1 82 . 1 1 9 9 GLN HG2 H 1 2.237 0.04 . 2 . . . . 9 Q HG2 . 16778 1 83 . 1 1 9 9 GLN HG3 H 1 2.237 0.04 . 2 . . . . 9 Q HG3 . 16778 1 84 . 1 1 9 9 GLN CA C 13 55.617 0.40 . 1 . . . . 9 Q CA . 16778 1 85 . 1 1 9 9 GLN CB C 13 32.645 0.40 . 1 . . . . 9 Q CB . 16778 1 86 . 1 1 9 9 GLN CG C 13 32.224 0.40 . 1 . . . . 9 Q CG . 16778 1 87 . 1 1 9 9 GLN N N 15 121.265 0.40 . 1 . . . . 9 Q N . 16778 1 88 . 1 1 9 9 GLN NE2 N 15 112.160 0.40 . 1 . . . . 9 Q NE2 . 16778 1 89 . 1 1 10 10 VAL H H 1 7.969 0.04 . 1 . . . . 10 V H . 16778 1 90 . 1 1 10 10 VAL HA H 1 3.965 0.04 . 1 . . . . 10 V HA . 16778 1 91 . 1 1 10 10 VAL HB H 1 1.862 0.04 . 1 . . . . 10 V HB . 16778 1 92 . 1 1 10 10 VAL HG11 H 1 0.755 0.04 . 2 . . . . 10 V HG11 . 16778 1 93 . 1 1 10 10 VAL HG12 H 1 0.755 0.04 . 2 . . . . 10 V HG12 . 16778 1 94 . 1 1 10 10 VAL HG13 H 1 0.755 0.04 . 2 . . . . 10 V HG13 . 16778 1 95 . 1 1 10 10 VAL HG21 H 1 0.755 0.04 . 2 . . . . 10 V HG21 . 16778 1 96 . 1 1 10 10 VAL HG22 H 1 0.755 0.04 . 2 . . . . 10 V HG22 . 16778 1 97 . 1 1 10 10 VAL HG23 H 1 0.755 0.04 . 2 . . . . 10 V HG23 . 16778 1 98 . 1 1 10 10 VAL CA C 13 62.329 0.40 . 1 . . . . 10 V CA . 16778 1 99 . 1 1 10 10 VAL CB C 13 32.804 0.40 . 1 . . . . 10 V CB . 16778 1 100 . 1 1 10 10 VAL CG1 C 13 21.014 0.40 . 2 . . . . 10 V CG1 . 16778 1 101 . 1 1 10 10 VAL CG2 C 13 20.524 0.40 . 2 . . . . 10 V CG2 . 16778 1 102 . 1 1 10 10 VAL N N 15 121.711 0.40 . 1 . . . . 10 V N . 16778 1 103 . 1 1 11 11 PHE H H 1 7.63 0.04 . 1 . . . . 11 F H . 16778 1 104 . 1 1 11 11 PHE HA H 1 4.328 0.04 . 1 . . . . 11 F HA . 16778 1 105 . 1 1 11 11 PHE HB2 H 1 3.029 0.04 . 2 . . . . 11 F HB2 . 16778 1 106 . 1 1 11 11 PHE HB3 H 1 3.029 0.04 . 2 . . . . 11 F HB3 . 16778 1 107 . 1 1 11 11 PHE HD1 H 1 6.683 0.04 . 3 . . . . 11 F HD1 . 16778 1 108 . 1 1 11 11 PHE HD2 H 1 6.683 0.04 . 3 . . . . 11 F HD2 . 16778 1 109 . 1 1 11 11 PHE HE1 H 1 6.761 0.04 . 3 . . . . 11 F HE1 . 16778 1 110 . 1 1 11 11 PHE HE2 H 1 6.761 0.04 . 3 . . . . 11 F HE2 . 16778 1 111 . 1 1 11 11 PHE HZ H 1 6.507 0.04 . 1 . . . . 11 F HZ . 16778 1 112 . 1 1 11 11 PHE CA C 13 59.198 0.40 . 1 . . . . 11 F CA . 16778 1 113 . 1 1 11 11 PHE CB C 13 39.688 0.40 . 1 . . . . 11 F CB . 16778 1 114 . 1 1 11 11 PHE CD1 C 13 132.833 0.40 . 3 . . . . 11 F CD1 . 16778 1 115 . 1 1 11 11 PHE CE1 C 13 133.042 0.40 . 3 . . . . 11 F CE1 . 16778 1 116 . 1 1 11 11 PHE CZ C 13 132.764 0.40 . 1 . . . . 11 F CZ . 16778 1 117 . 1 1 11 11 PHE N N 15 124.81 0.40 . 1 . . . . 11 F N . 16778 1 118 . 1 1 12 12 ALA H H 1 9.097 0.04 . 1 . . . . 12 A H . 16778 1 119 . 1 1 12 12 ALA HA H 1 4.8 0.04 . 1 . . . . 12 A HA . 16778 1 120 . 1 1 12 12 ALA HB1 H 1 1.438 0.04 . 1 . . . . 12 A HB1 . 16778 1 121 . 1 1 12 12 ALA HB2 H 1 1.438 0.04 . 1 . . . . 12 A HB2 . 16778 1 122 . 1 1 12 12 ALA HB3 H 1 1.438 0.04 . 1 . . . . 12 A HB3 . 16778 1 123 . 1 1 12 12 ALA CA C 13 51.706 0.40 . 1 . . . . 12 A CA . 16778 1 124 . 1 1 12 12 ALA CB C 13 21.077 0.40 . 1 . . . . 12 A CB . 16778 1 125 . 1 1 12 12 ALA N N 15 125.98 0.40 . 1 . . . . 12 A N . 16778 1 126 . 1 1 13 13 VAL H H 1 8.89 0.04 . 1 . . . . 13 V H . 16778 1 127 . 1 1 13 13 VAL HA H 1 3.4 0.04 . 1 . . . . 13 V HA . 16778 1 128 . 1 1 13 13 VAL HB H 1 1.85 0.04 . 1 . . . . 13 V HB . 16778 1 129 . 1 1 13 13 VAL HG11 H 1 0.685 0.04 . 2 . . . . 13 V HG11 . 16778 1 130 . 1 1 13 13 VAL HG12 H 1 0.685 0.04 . 2 . . . . 13 V HG12 . 16778 1 131 . 1 1 13 13 VAL HG13 H 1 0.685 0.04 . 2 . . . . 13 V HG13 . 16778 1 132 . 1 1 13 13 VAL HG21 H 1 0.685 0.04 . 2 . . . . 13 V HG21 . 16778 1 133 . 1 1 13 13 VAL HG22 H 1 0.685 0.04 . 2 . . . . 13 V HG22 . 16778 1 134 . 1 1 13 13 VAL HG23 H 1 0.685 0.04 . 2 . . . . 13 V HG23 . 16778 1 135 . 1 1 13 13 VAL CA C 13 64.414 0.40 . 1 . . . . 13 V CA . 16778 1 136 . 1 1 13 13 VAL CB C 13 32.987 0.40 . 1 . . . . 13 V CB . 16778 1 137 . 1 1 13 13 VAL CG1 C 13 23.238 0.40 . 2 . . . . 13 V CG1 . 16778 1 138 . 1 1 13 13 VAL CG2 C 13 22.809 0.40 . 2 . . . . 13 V CG2 . 16778 1 139 . 1 1 13 13 VAL N N 15 125.102 0.40 . 1 . . . . 13 V N . 16778 1 140 . 1 1 14 14 GLU H H 1 9.352 0.04 . 1 . . . . 14 E H . 16778 1 141 . 1 1 14 14 GLU HA H 1 4.85 0.04 . 1 . . . . 14 E HA . 16778 1 142 . 1 1 14 14 GLU CA C 13 58.31 0.40 . 1 . . . . 14 E CA . 16778 1 143 . 1 1 14 14 GLU CB C 13 31.91 0.40 . 1 . . . . 14 E CB . 16778 1 144 . 1 1 14 14 GLU CG C 13 36.57 0.40 . 1 . . . . 14 E CG . 16778 1 145 . 1 1 14 14 GLU N N 15 128.594 0.40 . 1 . . . . 14 E N . 16778 1 146 . 1 1 15 15 SER H H 1 7.67 0.04 . 1 . . . . 15 S H . 16778 1 147 . 1 1 15 15 SER HA H 1 4.266 0.04 . 1 . . . . 15 S HA . 16778 1 148 . 1 1 15 15 SER HB2 H 1 3.776 0.04 . 2 . . . . 15 S HB2 . 16778 1 149 . 1 1 15 15 SER HB3 H 1 3.776 0.04 . 2 . . . . 15 S HB3 . 16778 1 150 . 1 1 15 15 SER CA C 13 57.5 0.40 . 1 . . . . 15 S CA . 16778 1 151 . 1 1 15 15 SER CB C 13 64.88 0.40 . 1 . . . . 15 S CB . 16778 1 152 . 1 1 15 15 SER N N 15 109.36 0.40 . 1 . . . . 15 S N . 16778 1 153 . 1 1 16 16 ILE H H 1 8.34 0.04 . 1 . . . . 16 I H . 16778 1 154 . 1 1 16 16 ILE HA H 1 4.08 0.04 . 1 . . . . 16 I HA . 16778 1 155 . 1 1 16 16 ILE HB H 1 1.356 0.04 . 1 . . . . 16 I HB . 16778 1 156 . 1 1 16 16 ILE HD11 H 1 0.048 0.04 . 1 . . . . 16 I HD11 . 16778 1 157 . 1 1 16 16 ILE HD12 H 1 0.048 0.04 . 1 . . . . 16 I HD12 . 16778 1 158 . 1 1 16 16 ILE HD13 H 1 0.048 0.04 . 1 . . . . 16 I HD13 . 16778 1 159 . 1 1 16 16 ILE HG12 H 1 1.066 0.04 . 2 . . . . 16 I HG12 . 16778 1 160 . 1 1 16 16 ILE HG13 H 1 1.066 0.04 . 2 . . . . 16 I HG13 . 16778 1 161 . 1 1 16 16 ILE HG21 H 1 0.048 0.04 . 1 . . . . 16 I HG21 . 16778 1 162 . 1 1 16 16 ILE HG22 H 1 0.048 0.04 . 1 . . . . 16 I HG22 . 16778 1 163 . 1 1 16 16 ILE HG23 H 1 0.048 0.04 . 1 . . . . 16 I HG23 . 16778 1 164 . 1 1 16 16 ILE CA C 13 60.59 0.40 . 1 . . . . 16 I CA . 16778 1 165 . 1 1 16 16 ILE CB C 13 39.69 0.40 . 1 . . . . 16 I CB . 16778 1 166 . 1 1 16 16 ILE CD1 C 13 13.56 0.40 . 1 . . . . 16 I CD1 . 16778 1 167 . 1 1 16 16 ILE CG1 C 13 28.49 0.40 . 1 . . . . 16 I CG1 . 16778 1 168 . 1 1 16 16 ILE CG2 C 13 18.53 0.40 . 1 . . . . 16 I CG2 . 16778 1 169 . 1 1 16 16 ILE N N 15 119.955 0.40 . 1 . . . . 16 I N . 16778 1 170 . 1 1 17 17 ARG H H 1 9.055 0.04 . 1 . . . . 17 R H . 16778 1 171 . 1 1 17 17 ARG HA H 1 4.307 0.04 . 1 . . . . 17 R HA . 16778 1 172 . 1 1 17 17 ARG HB2 H 1 1.869 0.04 . 2 . . . . 17 R HB2 . 16778 1 173 . 1 1 17 17 ARG HB3 H 1 1.869 0.04 . 2 . . . . 17 R HB3 . 16778 1 174 . 1 1 17 17 ARG HD2 H 1 2.982 0.04 . 2 . . . . 17 R HD2 . 16778 1 175 . 1 1 17 17 ARG HD3 H 1 2.982 0.04 . 2 . . . . 17 R HD3 . 16778 1 176 . 1 1 17 17 ARG HG2 H 1 1.468 0.04 . 2 . . . . 17 R HG2 . 16778 1 177 . 1 1 17 17 ARG HG3 H 1 1.468 0.04 . 2 . . . . 17 R HG3 . 16778 1 178 . 1 1 17 17 ARG CA C 13 56.68 0.40 . 1 . . . . 17 R CA . 16778 1 179 . 1 1 17 17 ARG CB C 13 32.79 0.40 . 1 . . . . 17 R CB . 16778 1 180 . 1 1 17 17 ARG CD C 13 43.3 0.40 . 1 . . . . 17 R CD . 16778 1 181 . 1 1 17 17 ARG CG C 13 26.38 0.40 . 1 . . . . 17 R CG . 16778 1 182 . 1 1 17 17 ARG N N 15 123.179 0.40 . 1 . . . . 17 R N . 16778 1 183 . 1 1 18 18 LYS H H 1 7.035 0.04 . 1 . . . . 18 K H . 16778 1 184 . 1 1 18 18 LYS HA H 1 4.668 0.04 . 1 . . . . 18 K HA . 16778 1 185 . 1 1 18 18 LYS HB2 H 1 1.874 0.04 . 2 . . . . 18 K HB2 . 16778 1 186 . 1 1 18 18 LYS HB3 H 1 1.874 0.04 . 2 . . . . 18 K HB3 . 16778 1 187 . 1 1 18 18 LYS HD2 H 1 1.837 0.04 . 2 . . . . 18 K HD2 . 16778 1 188 . 1 1 18 18 LYS HD3 H 1 1.837 0.04 . 2 . . . . 18 K HD3 . 16778 1 189 . 1 1 18 18 LYS HE2 H 1 2.995 0.04 . 2 . . . . 18 K HE2 . 16778 1 190 . 1 1 18 18 LYS HE3 H 1 2.995 0.04 . 2 . . . . 18 K HE3 . 16778 1 191 . 1 1 18 18 LYS HG2 H 1 1.61 0.04 . 2 . . . . 18 K HG2 . 16778 1 192 . 1 1 18 18 LYS HG3 H 1 1.61 0.04 . 2 . . . . 18 K HG3 . 16778 1 193 . 1 1 18 18 LYS CA C 13 55.49 0.40 . 1 . . . . 18 K CA . 16778 1 194 . 1 1 18 18 LYS CB C 13 38.303 0.40 . 1 . . . . 18 K CB . 16778 1 195 . 1 1 18 18 LYS CD C 13 29.554 0.40 . 1 . . . . 18 K CD . 16778 1 196 . 1 1 18 18 LYS CE C 13 42.27 0.40 . 1 . . . . 18 K CE . 16778 1 197 . 1 1 18 18 LYS CG C 13 26.38 0.40 . 1 . . . . 18 K CG . 16778 1 198 . 1 1 18 18 LYS N N 15 115.645 0.40 . 1 . . . . 18 K N . 16778 1 199 . 1 1 19 19 LYS H H 1 8.145 0.04 . 1 . . . . 19 K H . 16778 1 200 . 1 1 19 19 LYS HA H 1 5.342 0.04 . 1 . . . . 19 K HA . 16778 1 201 . 1 1 19 19 LYS HB2 H 1 1.785 0.04 . 2 . . . . 19 K HB2 . 16778 1 202 . 1 1 19 19 LYS HB3 H 1 1.785 0.04 . 2 . . . . 19 K HB3 . 16778 1 203 . 1 1 19 19 LYS HD2 H 1 1.718 0.04 . 2 . . . . 19 K HD2 . 16778 1 204 . 1 1 19 19 LYS HD3 H 1 1.718 0.04 . 2 . . . . 19 K HD3 . 16778 1 205 . 1 1 19 19 LYS HE2 H 1 2.797 0.04 . 2 . . . . 19 K HE2 . 16778 1 206 . 1 1 19 19 LYS HE3 H 1 2.797 0.04 . 2 . . . . 19 K HE3 . 16778 1 207 . 1 1 19 19 LYS HG2 H 1 1.058 0.04 . 2 . . . . 19 K HG2 . 16778 1 208 . 1 1 19 19 LYS HG3 H 1 1.058 0.04 . 2 . . . . 19 K HG3 . 16778 1 209 . 1 1 19 19 LYS CA C 13 55.24 0.40 . 1 . . . . 19 K CA . 16778 1 210 . 1 1 19 19 LYS CB C 13 38.12 0.40 . 1 . . . . 19 K CB . 16778 1 211 . 1 1 19 19 LYS CD C 13 30.471 0.40 . 1 . . . . 19 K CD . 16778 1 212 . 1 1 19 19 LYS CE C 13 42.56 0.40 . 1 . . . . 19 K CE . 16778 1 213 . 1 1 19 19 LYS CG C 13 25.18 0.40 . 1 . . . . 19 K CG . 16778 1 214 . 1 1 19 19 LYS N N 15 122.64 0.40 . 1 . . . . 19 K N . 16778 1 215 . 1 1 20 20 ARG H H 1 9.33 0.04 . 1 . . . . 20 R H . 16778 1 216 . 1 1 20 20 ARG HA H 1 4.702 0.04 . 1 . . . . 20 R HA . 16778 1 217 . 1 1 20 20 ARG HB2 H 1 1.543 0.04 . 2 . . . . 20 R HB2 . 16778 1 218 . 1 1 20 20 ARG HB3 H 1 1.543 0.04 . 2 . . . . 20 R HB3 . 16778 1 219 . 1 1 20 20 ARG HD2 H 1 2.997 0.04 . 2 . . . . 20 R HD2 . 16778 1 220 . 1 1 20 20 ARG HD3 H 1 2.997 0.04 . 2 . . . . 20 R HD3 . 16778 1 221 . 1 1 20 20 ARG HE H 1 6.487 0.04 . 1 . . . . 20 R HE . 16778 1 222 . 1 1 20 20 ARG HG2 H 1 1.071 0.04 . 2 . . . . 20 R HG2 . 16778 1 223 . 1 1 20 20 ARG HG3 H 1 1.071 0.04 . 2 . . . . 20 R HG3 . 16778 1 224 . 1 1 20 20 ARG CA C 13 54.55 0.40 . 1 . . . . 20 R CA . 16778 1 225 . 1 1 20 20 ARG CB C 13 33.231 0.40 . 1 . . . . 20 R CB . 16778 1 226 . 1 1 20 20 ARG CD C 13 42.661 0.40 . 1 . . . . 20 R CD . 16778 1 227 . 1 1 20 20 ARG CG C 13 25.369 0.40 . 1 . . . . 20 R CG . 16778 1 228 . 1 1 20 20 ARG N N 15 124.12 0.40 . 1 . . . . 20 R N . 16778 1 229 . 1 1 20 20 ARG NE N 15 118.499 0.40 . 1 . . . . 20 R NE . 16778 1 230 . 1 1 21 21 VAL H H 1 8.195 0.04 . 1 . . . . 21 V H . 16778 1 231 . 1 1 21 21 VAL HA H 1 4.614 0.04 . 1 . . . . 21 V HA . 16778 1 232 . 1 1 21 21 VAL HB H 1 1.69 0.04 . 1 . . . . 21 V HB . 16778 1 233 . 1 1 21 21 VAL HG11 H 1 0.705 0.04 . 2 . . . . 21 V HG11 . 16778 1 234 . 1 1 21 21 VAL HG12 H 1 0.705 0.04 . 2 . . . . 21 V HG12 . 16778 1 235 . 1 1 21 21 VAL HG13 H 1 0.705 0.04 . 2 . . . . 21 V HG13 . 16778 1 236 . 1 1 21 21 VAL HG21 H 1 0.705 0.04 . 2 . . . . 21 V HG21 . 16778 1 237 . 1 1 21 21 VAL HG22 H 1 0.705 0.04 . 2 . . . . 21 V HG22 . 16778 1 238 . 1 1 21 21 VAL HG23 H 1 0.705 0.04 . 2 . . . . 21 V HG23 . 16778 1 239 . 1 1 21 21 VAL CA C 13 61.04 0.40 . 1 . . . . 21 V CA . 16778 1 240 . 1 1 21 21 VAL CB C 13 33.09 0.40 . 1 . . . . 21 V CB . 16778 1 241 . 1 1 21 21 VAL CG1 C 13 21.27 0.40 . 2 . . . . 21 V CG1 . 16778 1 242 . 1 1 21 21 VAL CG2 C 13 21.27 0.40 . 2 . . . . 21 V CG2 . 16778 1 243 . 1 1 21 21 VAL N N 15 119.325 0.40 . 1 . . . . 21 V N . 16778 1 244 . 1 1 22 22 ARG H H 1 8.974 0.04 . 1 . . . . 22 R H . 16778 1 245 . 1 1 22 22 ARG HA H 1 4.419 0.04 . 1 . . . . 22 R HA . 16778 1 246 . 1 1 22 22 ARG HB2 H 1 1.454 0.04 . 2 . . . . 22 R HB2 . 16778 1 247 . 1 1 22 22 ARG HB3 H 1 1.454 0.04 . 2 . . . . 22 R HB3 . 16778 1 248 . 1 1 22 22 ARG HD2 H 1 3.013 0.04 . 2 . . . . 22 R HD2 . 16778 1 249 . 1 1 22 22 ARG HD3 H 1 3.013 0.04 . 2 . . . . 22 R HD3 . 16778 1 250 . 1 1 22 22 ARG HG2 H 1 1.286 0.04 . 2 . . . . 22 R HG2 . 16778 1 251 . 1 1 22 22 ARG HG3 H 1 1.286 0.04 . 2 . . . . 22 R HG3 . 16778 1 252 . 1 1 22 22 ARG CA C 13 54.99 0.40 . 1 . . . . 22 R CA . 16778 1 253 . 1 1 22 22 ARG CB C 13 33.6 0.40 . 1 . . . . 22 R CB . 16778 1 254 . 1 1 22 22 ARG CD C 13 43.42 0.40 . 1 . . . . 22 R CD . 16778 1 255 . 1 1 22 22 ARG CG C 13 27.74 0.40 . 1 . . . . 22 R CG . 16778 1 256 . 1 1 22 22 ARG N N 15 128.805 0.40 . 1 . . . . 22 R N . 16778 1 257 . 1 1 23 23 LYS HA H 1 3.731 0.04 . 1 . . . . 23 K HA . 16778 1 258 . 1 1 23 23 LYS HB2 H 1 1.852 0.04 . 2 . . . . 23 K HB2 . 16778 1 259 . 1 1 23 23 LYS HB3 H 1 1.852 0.04 . 2 . . . . 23 K HB3 . 16778 1 260 . 1 1 23 23 LYS HD2 H 1 1.56 0.04 . 2 . . . . 23 K HD2 . 16778 1 261 . 1 1 23 23 LYS HD3 H 1 1.56 0.04 . 2 . . . . 23 K HD3 . 16778 1 262 . 1 1 23 23 LYS HE2 H 1 2.862 0.04 . 2 . . . . 23 K HE2 . 16778 1 263 . 1 1 23 23 LYS HE3 H 1 2.862 0.04 . 2 . . . . 23 K HE3 . 16778 1 264 . 1 1 23 23 LYS HG2 H 1 1.259 0.04 . 2 . . . . 23 K HG2 . 16778 1 265 . 1 1 23 23 LYS HG3 H 1 1.259 0.04 . 2 . . . . 23 K HG3 . 16778 1 266 . 1 1 23 23 LYS CA C 13 57.101 0.40 . 1 . . . . 23 K CA . 16778 1 267 . 1 1 23 23 LYS CB C 13 30.34 0.40 . 1 . . . . 23 K CB . 16778 1 268 . 1 1 23 23 LYS CD C 13 29.36 0.40 . 1 . . . . 23 K CD . 16778 1 269 . 1 1 23 23 LYS CE C 13 42.31 0.40 . 1 . . . . 23 K CE . 16778 1 270 . 1 1 23 23 LYS CG C 13 25.63 0.40 . 1 . . . . 23 K CG . 16778 1 271 . 1 1 24 24 GLY H H 1 8.269 0.04 . 1 . . . . 24 G H . 16778 1 272 . 1 1 24 24 GLY HA2 H 1 3.983 0.04 . 2 . . . . 24 G HA2 . 16778 1 273 . 1 1 24 24 GLY HA3 H 1 3.983 0.04 . 2 . . . . 24 G HA3 . 16778 1 274 . 1 1 24 24 GLY CA C 13 45.49 0.40 . 1 . . . . 24 G CA . 16778 1 275 . 1 1 24 24 GLY N N 15 102.697 0.40 . 1 . . . . 24 G N . 16778 1 276 . 1 1 25 25 LYS H H 1 7.71 0.04 . 1 . . . . 25 K H . 16778 1 277 . 1 1 25 25 LYS HA H 1 4.534 0.04 . 1 . . . . 25 K HA . 16778 1 278 . 1 1 25 25 LYS HB2 H 1 1.923 0.04 . 2 . . . . 25 K HB2 . 16778 1 279 . 1 1 25 25 LYS HB3 H 1 1.923 0.04 . 2 . . . . 25 K HB3 . 16778 1 280 . 1 1 25 25 LYS HD2 H 1 1.644 0.04 . 2 . . . . 25 K HD2 . 16778 1 281 . 1 1 25 25 LYS HD3 H 1 1.644 0.04 . 2 . . . . 25 K HD3 . 16778 1 282 . 1 1 25 25 LYS HE2 H 1 2.952 0.04 . 2 . . . . 25 K HE2 . 16778 1 283 . 1 1 25 25 LYS HE3 H 1 2.952 0.04 . 2 . . . . 25 K HE3 . 16778 1 284 . 1 1 25 25 LYS HG2 H 1 1.368 0.04 . 2 . . . . 25 K HG2 . 16778 1 285 . 1 1 25 25 LYS HG3 H 1 1.368 0.04 . 2 . . . . 25 K HG3 . 16778 1 286 . 1 1 25 25 LYS CA C 13 54.42 0.40 . 1 . . . . 25 K CA . 16778 1 287 . 1 1 25 25 LYS CB C 13 33.91 0.40 . 1 . . . . 25 K CB . 16778 1 288 . 1 1 25 25 LYS CD C 13 28.62 0.40 . 1 . . . . 25 K CD . 16778 1 289 . 1 1 25 25 LYS CE C 13 42.31 0.40 . 1 . . . . 25 K CE . 16778 1 290 . 1 1 25 25 LYS CG C 13 24.39 0.40 . 1 . . . . 25 K CG . 16778 1 291 . 1 1 25 25 LYS N N 15 121.695 0.40 . 1 . . . . 25 K N . 16778 1 292 . 1 1 26 26 VAL H H 1 8.605 0.04 . 1 . . . . 26 V H . 16778 1 293 . 1 1 26 26 VAL HA H 1 4.143 0.04 . 1 . . . . 26 V HA . 16778 1 294 . 1 1 26 26 VAL HB H 1 1.701 0.04 . 1 . . . . 26 V HB . 16778 1 295 . 1 1 26 26 VAL HG11 H 1 0.846 0.04 . 2 . . . . 26 V HG11 . 16778 1 296 . 1 1 26 26 VAL HG12 H 1 0.846 0.04 . 2 . . . . 26 V HG12 . 16778 1 297 . 1 1 26 26 VAL HG13 H 1 0.846 0.04 . 2 . . . . 26 V HG13 . 16778 1 298 . 1 1 26 26 VAL HG21 H 1 0.846 0.04 . 2 . . . . 26 V HG21 . 16778 1 299 . 1 1 26 26 VAL HG22 H 1 0.846 0.04 . 2 . . . . 26 V HG22 . 16778 1 300 . 1 1 26 26 VAL HG23 H 1 0.846 0.04 . 2 . . . . 26 V HG23 . 16778 1 301 . 1 1 26 26 VAL CA C 13 63.2 0.40 . 1 . . . . 26 V CA . 16778 1 302 . 1 1 26 26 VAL CB C 13 32.35 0.40 . 1 . . . . 26 V CB . 16778 1 303 . 1 1 26 26 VAL CG1 C 13 22.4 0.40 . 2 . . . . 26 V CG1 . 16778 1 304 . 1 1 26 26 VAL CG2 C 13 22.52 0.40 . 2 . . . . 26 V CG2 . 16778 1 305 . 1 1 26 26 VAL N N 15 124.335 0.40 . 1 . . . . 26 V N . 16778 1 306 . 1 1 27 27 GLU H H 1 8.885 0.04 . 1 . . . . 27 E H . 16778 1 307 . 1 1 27 27 GLU HA H 1 4.886 0.04 . 1 . . . . 27 E HA . 16778 1 308 . 1 1 27 27 GLU HB2 H 1 1.758 0.04 . 2 . . . . 27 E HB2 . 16778 1 309 . 1 1 27 27 GLU HB3 H 1 1.758 0.04 . 2 . . . . 27 E HB3 . 16778 1 310 . 1 1 27 27 GLU HG2 H 1 2.013 0.04 . 2 . . . . 27 E HG2 . 16778 1 311 . 1 1 27 27 GLU HG3 H 1 2.013 0.04 . 2 . . . . 27 E HG3 . 16778 1 312 . 1 1 27 27 GLU CA C 13 53.98 0.40 . 1 . . . . 27 E CA . 16778 1 313 . 1 1 27 27 GLU CB C 13 35.59 0.40 . 1 . . . . 27 E CB . 16778 1 314 . 1 1 27 27 GLU CG C 13 36.58 0.40 . 1 . . . . 27 E CG . 16778 1 315 . 1 1 27 27 GLU N N 15 126.24 0.40 . 1 . . . . 27 E N . 16778 1 316 . 1 1 28 28 TYR H H 1 9.305 0.04 . 1 . . . . 28 Y H . 16778 1 317 . 1 1 28 28 TYR HA H 1 5.33 0.04 . 1 . . . . 28 Y HA . 16778 1 318 . 1 1 28 28 TYR HB2 H 1 2.687 0.04 . 2 . . . . 28 Y HB2 . 16778 1 319 . 1 1 28 28 TYR HB3 H 1 2.687 0.04 . 2 . . . . 28 Y HB3 . 16778 1 320 . 1 1 28 28 TYR HD1 H 1 6.669 0.04 . 3 . . . . 28 Y HD1 . 16778 1 321 . 1 1 28 28 TYR HD2 H 1 6.669 0.04 . 3 . . . . 28 Y HD2 . 16778 1 322 . 1 1 28 28 TYR HE1 H 1 6.502 0.04 . 3 . . . . 28 Y HE1 . 16778 1 323 . 1 1 28 28 TYR HE2 H 1 6.502 0.04 . 3 . . . . 28 Y HE2 . 16778 1 324 . 1 1 28 28 TYR CA C 13 56.21 0.40 . 1 . . . . 28 Y CA . 16778 1 325 . 1 1 28 28 TYR CB C 13 42.508 0.40 . 1 . . . . 28 Y CB . 16778 1 326 . 1 1 28 28 TYR CD1 C 13 132.805 0.40 . 3 . . . . 28 Y CD1 . 16778 1 327 . 1 1 28 28 TYR CD2 C 13 132.827 0.40 . 3 . . . . 28 Y CD2 . 16778 1 328 . 1 1 28 28 TYR CE1 C 13 117.024 0.40 . 3 . . . . 28 Y CE1 . 16778 1 329 . 1 1 28 28 TYR N N 15 117.704 0.40 . 1 . . . . 28 Y N . 16778 1 330 . 1 1 29 29 LEU H H 1 8.029 0.04 . 1 . . . . 29 L H . 16778 1 331 . 1 1 29 29 LEU HA H 1 3.64 0.04 . 1 . . . . 29 L HA . 16778 1 332 . 1 1 29 29 LEU HB2 H 1 0.79 0.04 . 2 . . . . 29 L HB2 . 16778 1 333 . 1 1 29 29 LEU HB3 H 1 0.79 0.04 . 2 . . . . 29 L HB3 . 16778 1 334 . 1 1 29 29 LEU HD11 H 1 0.27 0.04 . 2 . . . . 29 L HD11 . 16778 1 335 . 1 1 29 29 LEU HD12 H 1 0.27 0.04 . 2 . . . . 29 L HD12 . 16778 1 336 . 1 1 29 29 LEU HD13 H 1 0.27 0.04 . 2 . . . . 29 L HD13 . 16778 1 337 . 1 1 29 29 LEU HD21 H 1 0.27 0.04 . 2 . . . . 29 L HD21 . 16778 1 338 . 1 1 29 29 LEU HD22 H 1 0.27 0.04 . 2 . . . . 29 L HD22 . 16778 1 339 . 1 1 29 29 LEU HD23 H 1 0.27 0.04 . 2 . . . . 29 L HD23 . 16778 1 340 . 1 1 29 29 LEU HG H 1 0.5 0.04 . 1 . . . . 29 L HG . 16778 1 341 . 1 1 29 29 LEU CA C 13 53.62 0.40 . 1 . . . . 29 L CA . 16778 1 342 . 1 1 29 29 LEU CB C 13 40.55 0.40 . 1 . . . . 29 L CB . 16778 1 343 . 1 1 29 29 LEU CD1 C 13 25.75 0.40 . 2 . . . . 29 L CD1 . 16778 1 344 . 1 1 29 29 LEU CD2 C 13 20.52 0.40 . 2 . . . . 29 L CD2 . 16778 1 345 . 1 1 29 29 LEU CG C 13 27.0 0.40 . 1 . . . . 29 L CG . 16778 1 346 . 1 1 29 29 LEU N N 15 127.352 0.40 . 1 . . . . 29 L N . 16778 1 347 . 1 1 30 30 VAL H H 1 8.664 0.04 . 1 . . . . 30 V H . 16778 1 348 . 1 1 30 30 VAL HA H 1 4.04 0.04 . 1 . . . . 30 V HA . 16778 1 349 . 1 1 30 30 VAL HB H 1 1.391 0.04 . 1 . . . . 30 V HB . 16778 1 350 . 1 1 30 30 VAL HG11 H 1 0.186 0.04 . 2 . . . . 30 V HG11 . 16778 1 351 . 1 1 30 30 VAL HG12 H 1 0.186 0.04 . 2 . . . . 30 V HG12 . 16778 1 352 . 1 1 30 30 VAL HG13 H 1 0.186 0.04 . 2 . . . . 30 V HG13 . 16778 1 353 . 1 1 30 30 VAL HG21 H 1 0.186 0.04 . 2 . . . . 30 V HG21 . 16778 1 354 . 1 1 30 30 VAL HG22 H 1 0.186 0.04 . 2 . . . . 30 V HG22 . 16778 1 355 . 1 1 30 30 VAL HG23 H 1 0.186 0.04 . 2 . . . . 30 V HG23 . 16778 1 356 . 1 1 30 30 VAL CA C 13 60.585 0.40 . 1 . . . . 30 V CA . 16778 1 357 . 1 1 30 30 VAL CB C 13 33.83 0.40 . 1 . . . . 30 V CB . 16778 1 358 . 1 1 30 30 VAL CG1 C 13 20.902 0.40 . 2 . . . . 30 V CG1 . 16778 1 359 . 1 1 30 30 VAL CG2 C 13 21.729 0.40 . 2 . . . . 30 V CG2 . 16778 1 360 . 1 1 30 30 VAL N N 15 126.253 0.40 . 1 . . . . 30 V N . 16778 1 361 . 1 1 31 31 LYS H H 1 8.08 0.04 . 1 . . . . 31 K H . 16778 1 362 . 1 1 31 31 LYS HA H 1 4.476 0.04 . 1 . . . . 31 K HA . 16778 1 363 . 1 1 31 31 LYS CA C 13 56.81 0.40 . 1 . . . . 31 K CA . 16778 1 364 . 1 1 31 31 LYS CB C 13 30.977 0.40 . 1 . . . . 31 K CB . 16778 1 365 . 1 1 31 31 LYS N N 15 124.633 0.40 . 1 . . . . 31 K N . 16778 1 366 . 1 1 32 32 TRP H H 1 8.629 0.04 . 1 . . . . 32 W H . 16778 1 367 . 1 1 32 32 TRP HA H 1 4.775 0.04 . 1 . . . . 32 W HA . 16778 1 368 . 1 1 32 32 TRP HB2 H 1 3.287 0.04 . 2 . . . . 32 W HB2 . 16778 1 369 . 1 1 32 32 TRP HB3 H 1 3.287 0.04 . 2 . . . . 32 W HB3 . 16778 1 370 . 1 1 32 32 TRP HD1 H 1 7.224 0.04 . 1 . . . . 32 W HD1 . 16778 1 371 . 1 1 32 32 TRP HE1 H 1 10.402 0.04 . 1 . . . . 32 W HE1 . 16778 1 372 . 1 1 32 32 TRP HE3 H 1 7.335 0.04 . 1 . . . . 32 W HE3 . 16778 1 373 . 1 1 32 32 TRP HH2 H 1 6.872 0.04 . 1 . . . . 32 W HH2 . 16778 1 374 . 1 1 32 32 TRP HZ2 H 1 7.452 0.04 . 1 . . . . 32 W HZ2 . 16778 1 375 . 1 1 32 32 TRP HZ3 H 1 7.018 0.04 . 1 . . . . 32 W HZ3 . 16778 1 376 . 1 1 32 32 TRP CA C 13 56.355 0.40 . 1 . . . . 32 W CA . 16778 1 377 . 1 1 32 32 TRP CB C 13 31.218 0.40 . 1 . . . . 32 W CB . 16778 1 378 . 1 1 32 32 TRP CD1 C 13 127.741 0.40 . 1 . . . . 32 W CD1 . 16778 1 379 . 1 1 32 32 TRP CE3 C 13 120.502 0.40 . 1 . . . . 32 W CE3 . 16778 1 380 . 1 1 32 32 TRP CH2 C 13 124.2 0.40 . 1 . . . . 32 W CH2 . 16778 1 381 . 1 1 32 32 TRP CZ2 C 13 114.629 0.40 . 1 . . . . 32 W CZ2 . 16778 1 382 . 1 1 32 32 TRP N N 15 130.882 0.40 . 1 . . . . 32 W N . 16778 1 383 . 1 1 32 32 TRP NE1 N 15 130.689 0.40 . 1 . . . . 32 W NE1 . 16778 1 384 . 1 1 33 33 LYS H H 1 9.453 0.04 . 1 . . . . 33 K H . 16778 1 385 . 1 1 33 33 LYS HA H 1 4.16 0.04 . 1 . . . . 33 K HA . 16778 1 386 . 1 1 33 33 LYS HB2 H 1 1.794 0.04 . 2 . . . . 33 K HB2 . 16778 1 387 . 1 1 33 33 LYS HB3 H 1 1.794 0.04 . 2 . . . . 33 K HB3 . 16778 1 388 . 1 1 33 33 LYS HD2 H 1 1.441 0.04 . 2 . . . . 33 K HD2 . 16778 1 389 . 1 1 33 33 LYS HD3 H 1 1.441 0.04 . 2 . . . . 33 K HD3 . 16778 1 390 . 1 1 33 33 LYS HE2 H 1 2.7 0.04 . 2 . . . . 33 K HE2 . 16778 1 391 . 1 1 33 33 LYS HE3 H 1 2.7 0.04 . 2 . . . . 33 K HE3 . 16778 1 392 . 1 1 33 33 LYS HG2 H 1 0.961 0.04 . 2 . . . . 33 K HG2 . 16778 1 393 . 1 1 33 33 LYS HG3 H 1 0.961 0.04 . 2 . . . . 33 K HG3 . 16778 1 394 . 1 1 33 33 LYS CA C 13 58.787 0.40 . 1 . . . . 33 K CA . 16778 1 395 . 1 1 33 33 LYS CB C 13 31.724 0.40 . 1 . . . . 33 K CB . 16778 1 396 . 1 1 33 33 LYS CD C 13 29.691 0.40 . 1 . . . . 33 K CD . 16778 1 397 . 1 1 33 33 LYS CE C 13 42.2 0.40 . 1 . . . . 33 K CE . 16778 1 398 . 1 1 33 33 LYS CG C 13 24.544 0.40 . 1 . . . . 33 K CG . 16778 1 399 . 1 1 33 33 LYS N N 15 125.628 0.40 . 1 . . . . 33 K N . 16778 1 400 . 1 1 34 34 GLY HA2 H 1 3.951 0.04 . 2 . . . . 34 G HA2 . 16778 1 401 . 1 1 34 34 GLY HA3 H 1 3.951 0.04 . 2 . . . . 34 G HA3 . 16778 1 402 . 1 1 34 34 GLY CA C 13 45.404 0.40 . 1 . . . . 34 G CA . 16778 1 403 . 1 1 35 35 TRP H H 1 7.65 0.04 . 1 . . . . 35 W H . 16778 1 404 . 1 1 35 35 TRP HA H 1 4.887 0.04 . 1 . . . . 35 W HA . 16778 1 405 . 1 1 35 35 TRP HB2 H 1 3.083 0.04 . 2 . . . . 35 W HB2 . 16778 1 406 . 1 1 35 35 TRP HB3 H 1 3.083 0.04 . 2 . . . . 35 W HB3 . 16778 1 407 . 1 1 35 35 TRP HD1 H 1 6.926 0.04 . 1 . . . . 35 W HD1 . 16778 1 408 . 1 1 35 35 TRP HE1 H 1 10.209 0.04 . 1 . . . . 35 W HE1 . 16778 1 409 . 1 1 35 35 TRP HE3 H 1 6.66 0.04 . 1 . . . . 35 W HE3 . 16778 1 410 . 1 1 35 35 TRP HH2 H 1 6.888 0.04 . 1 . . . . 35 W HH2 . 16778 1 411 . 1 1 35 35 TRP HZ2 H 1 7.056 0.04 . 1 . . . . 35 W HZ2 . 16778 1 412 . 1 1 35 35 TRP HZ3 H 1 6.574 0.04 . 1 . . . . 35 W HZ3 . 16778 1 413 . 1 1 35 35 TRP CA C 13 54.4 0.40 . 1 . . . . 35 W CA . 16778 1 414 . 1 1 35 35 TRP CB C 13 31.49 0.40 . 1 . . . . 35 W CB . 16778 1 415 . 1 1 35 35 TRP CD1 C 13 126.917 0.40 . 1 . . . . 35 W CD1 . 16778 1 416 . 1 1 35 35 TRP CE3 C 13 119.808 0.40 . 1 . . . . 35 W CE3 . 16778 1 417 . 1 1 35 35 TRP CH2 C 13 124.151 0.40 . 1 . . . . 35 W CH2 . 16778 1 418 . 1 1 35 35 TRP CZ2 C 13 114.385 0.40 . 1 . . . . 35 W CZ2 . 16778 1 419 . 1 1 35 35 TRP CZ3 C 13 121.618 0.40 . 1 . . . . 35 W CZ3 . 16778 1 420 . 1 1 35 35 TRP N N 15 119.989 0.40 . 1 . . . . 35 W N . 16778 1 421 . 1 1 35 35 TRP NE1 N 15 129.817 0.40 . 1 . . . . 35 W NE1 . 16778 1 422 . 1 1 36 36 PRO HA H 1 4.845 0.04 . 1 . . . . 36 P HA . 16778 1 423 . 1 1 36 36 PRO HB2 H 1 2.618 0.04 . 2 . . . . 36 P HB2 . 16778 1 424 . 1 1 36 36 PRO HB3 H 1 2.618 0.04 . 2 . . . . 36 P HB3 . 16778 1 425 . 1 1 36 36 PRO HD2 H 1 3.94 0.04 . 2 . . . . 36 P HD2 . 16778 1 426 . 1 1 36 36 PRO HD3 H 1 3.94 0.04 . 2 . . . . 36 P HD3 . 16778 1 427 . 1 1 36 36 PRO HG2 H 1 2.194 0.04 . 2 . . . . 36 P HG2 . 16778 1 428 . 1 1 36 36 PRO HG3 H 1 2.194 0.04 . 2 . . . . 36 P HG3 . 16778 1 429 . 1 1 36 36 PRO CA C 13 62.586 0.40 . 1 . . . . 36 P CA . 16778 1 430 . 1 1 36 36 PRO CB C 13 31.724 0.40 . 1 . . . . 36 P CB . 16778 1 431 . 1 1 36 36 PRO CD C 13 51.626 0.40 . 1 . . . . 36 P CD . 16778 1 432 . 1 1 36 36 PRO CG C 13 27.991 0.40 . 1 . . . . 36 P CG . 16778 1 433 . 1 1 37 37 PRO HG2 H 1 2.165 0.04 . 2 . . . . 37 P HG2 . 16778 1 434 . 1 1 37 37 PRO HG3 H 1 2.165 0.04 . 2 . . . . 37 P HG3 . 16778 1 435 . 1 1 37 37 PRO CA C 13 64.08 0.40 . 1 . . . . 37 P CA . 16778 1 436 . 1 1 37 37 PRO CB C 13 32.594 0.40 . 1 . . . . 37 P CB . 16778 1 437 . 1 1 38 38 LYS HA H 1 4.171 0.04 . 1 . . . . 38 K HA . 16778 1 438 . 1 1 38 38 LYS HB2 H 1 2.24 0.04 . 2 . . . . 38 K HB2 . 16778 1 439 . 1 1 38 38 LYS HB3 H 1 2.24 0.04 . 2 . . . . 38 K HB3 . 16778 1 440 . 1 1 38 38 LYS HD2 H 1 1.724 0.04 . 2 . . . . 38 K HD2 . 16778 1 441 . 1 1 38 38 LYS HD3 H 1 1.724 0.04 . 2 . . . . 38 K HD3 . 16778 1 442 . 1 1 38 38 LYS HE2 H 1 2.959 0.04 . 2 . . . . 38 K HE2 . 16778 1 443 . 1 1 38 38 LYS HE3 H 1 2.959 0.04 . 2 . . . . 38 K HE3 . 16778 1 444 . 1 1 38 38 LYS HG2 H 1 1.267 0.04 . 2 . . . . 38 K HG2 . 16778 1 445 . 1 1 38 38 LYS HG3 H 1 1.267 0.04 . 2 . . . . 38 K HG3 . 16778 1 446 . 1 1 38 38 LYS CA C 13 58.480 0.40 . 1 . . . . 38 K CA . 16778 1 447 . 1 1 38 38 LYS CB C 13 32.117 0.40 . 1 . . . . 38 K CB . 16778 1 448 . 1 1 38 38 LYS CD C 13 28.979 0.40 . 1 . . . . 38 K CD . 16778 1 449 . 1 1 38 38 LYS CE C 13 43.164 0.40 . 1 . . . . 38 K CE . 16778 1 450 . 1 1 38 38 LYS CG C 13 25.991 0.40 . 1 . . . . 38 K CG . 16778 1 451 . 1 1 39 39 TYR HA H 1 4.501 0.04 . 1 . . . . 39 Y HA . 16778 1 452 . 1 1 39 39 TYR HB2 H 1 3.299 0.04 . 2 . . . . 39 Y HB2 . 16778 1 453 . 1 1 39 39 TYR HB3 H 1 3.299 0.04 . 2 . . . . 39 Y HB3 . 16778 1 454 . 1 1 39 39 TYR HD1 H 1 7.138 0.04 . 3 . . . . 39 Y HD1 . 16778 1 455 . 1 1 39 39 TYR HD2 H 1 7.138 0.04 . 3 . . . . 39 Y HD2 . 16778 1 456 . 1 1 39 39 TYR HE1 H 1 6.84 0.04 . 3 . . . . 39 Y HE1 . 16778 1 457 . 1 1 39 39 TYR HE2 H 1 6.84 0.04 . 3 . . . . 39 Y HE2 . 16778 1 458 . 1 1 39 39 TYR CA C 13 58.574 0.40 . 1 . . . . 39 Y CA . 16778 1 459 . 1 1 39 39 TYR CB C 13 38.32 0.40 . 1 . . . . 39 Y CB . 16778 1 460 . 1 1 39 39 TYR CD1 C 13 133.138 0.40 . 3 . . . . 39 Y CD1 . 16778 1 461 . 1 1 39 39 TYR CE1 C 13 118.204 0.40 . 3 . . . . 39 Y CE1 . 16778 1 462 . 1 1 40 40 SER H H 1 7.77 0.04 . 1 . . . . 40 S H . 16778 1 463 . 1 1 40 40 SER HA H 1 4.848 0.04 . 1 . . . . 40 S HA . 16778 1 464 . 1 1 40 40 SER HB2 H 1 3.548 0.04 . 2 . . . . 40 S HB2 . 16778 1 465 . 1 1 40 40 SER HB3 H 1 3.548 0.04 . 2 . . . . 40 S HB3 . 16778 1 466 . 1 1 40 40 SER HG H 1 4.488 0.04 . 1 . . . . 40 S HG . 16778 1 467 . 1 1 40 40 SER CA C 13 61.28 0.40 . 1 . . . . 40 S CA . 16778 1 468 . 1 1 40 40 SER CB C 13 64.319 0.40 . 1 . . . . 40 S CB . 16778 1 469 . 1 1 40 40 SER N N 15 116.72 0.40 . 1 . . . . 40 S N . 16778 1 470 . 1 1 41 41 THR H H 1 7.826 0.04 . 1 . . . . 41 T H . 16778 1 471 . 1 1 41 41 THR HA H 1 4.64 0.04 . 1 . . . . 41 T HA . 16778 1 472 . 1 1 41 41 THR HB H 1 4.322 0.04 . 1 . . . . 41 T HB . 16778 1 473 . 1 1 41 41 THR HG1 H 1 4.83 0.04 . 1 . . . . 41 T HG1 . 16778 1 474 . 1 1 41 41 THR HG21 H 1 1.247 0.04 . 1 . . . . 41 T HG21 . 16778 1 475 . 1 1 41 41 THR HG22 H 1 1.247 0.04 . 1 . . . . 41 T HG22 . 16778 1 476 . 1 1 41 41 THR HG23 H 1 1.247 0.04 . 1 . . . . 41 T HG23 . 16778 1 477 . 1 1 41 41 THR CA C 13 59.61 0.40 . 1 . . . . 41 T CA . 16778 1 478 . 1 1 41 41 THR CB C 13 71.865 0.40 . 1 . . . . 41 T CB . 16778 1 479 . 1 1 41 41 THR CG2 C 13 23.855 0.40 . 1 . . . . 41 T CG2 . 16778 1 480 . 1 1 41 41 THR N N 15 113.694 0.40 . 1 . . . . 41 T N . 16778 1 481 . 1 1 42 42 TRP H H 1 8.57 0.04 . 1 . . . . 42 W H . 16778 1 482 . 1 1 42 42 TRP HA H 1 4.84 0.04 . 1 . . . . 42 W HA . 16778 1 483 . 1 1 42 42 TRP HB2 H 1 2.873 0.04 . 2 . . . . 42 W HB2 . 16778 1 484 . 1 1 42 42 TRP HB3 H 1 2.873 0.04 . 2 . . . . 42 W HB3 . 16778 1 485 . 1 1 42 42 TRP HD1 H 1 7.109 0.04 . 1 . . . . 42 W HD1 . 16778 1 486 . 1 1 42 42 TRP HE1 H 1 9.99 0.04 . 1 . . . . 42 W HE1 . 16778 1 487 . 1 1 42 42 TRP HE3 H 1 6.834 0.04 . 1 . . . . 42 W HE3 . 16778 1 488 . 1 1 42 42 TRP HH2 H 1 6.645 0.04 . 1 . . . . 42 W HH2 . 16778 1 489 . 1 1 42 42 TRP HZ2 H 1 7.311 0.04 . 1 . . . . 42 W HZ2 . 16778 1 490 . 1 1 42 42 TRP HZ3 H 1 6.574 0.04 . 1 . . . . 42 W HZ3 . 16778 1 491 . 1 1 42 42 TRP CA C 13 56.71 0.40 . 1 . . . . 42 W CA . 16778 1 492 . 1 1 42 42 TRP CB C 13 29.61 0.40 . 1 . . . . 42 W CB . 16778 1 493 . 1 1 42 42 TRP CD1 C 13 127.615 0.40 . 1 . . . . 42 W CD1 . 16778 1 494 . 1 1 42 42 TRP CE3 C 13 120.196 0.40 . 1 . . . . 42 W CE3 . 16778 1 495 . 1 1 42 42 TRP CH2 C 13 122.91 0.40 . 1 . . . . 42 W CH2 . 16778 1 496 . 1 1 42 42 TRP CZ2 C 13 114.576 0.40 . 1 . . . . 42 W CZ2 . 16778 1 497 . 1 1 42 42 TRP CZ3 C 13 121.828 0.40 . 1 . . . . 42 W CZ3 . 16778 1 498 . 1 1 42 42 TRP N N 15 122.6 0.40 . 1 . . . . 42 W N . 16778 1 499 . 1 1 42 42 TRP NE1 N 15 129.62 0.40 . 1 . . . . 42 W NE1 . 16778 1 500 . 1 1 43 43 GLU H H 1 9.73 0.04 . 1 . . . . 43 E H . 16778 1 501 . 1 1 43 43 GLU HA H 1 5.161 0.04 . 1 . . . . 43 E HA . 16778 1 502 . 1 1 43 43 GLU HB2 H 1 1.629 0.04 . 2 . . . . 43 E HB2 . 16778 1 503 . 1 1 43 43 GLU HB3 H 1 1.629 0.04 . 2 . . . . 43 E HB3 . 16778 1 504 . 1 1 43 43 GLU HG2 H 1 2.385 0.04 . 2 . . . . 43 E HG2 . 16778 1 505 . 1 1 43 43 GLU HG3 H 1 2.385 0.04 . 2 . . . . 43 E HG3 . 16778 1 506 . 1 1 43 43 GLU CA C 13 52.09 0.40 . 1 . . . . 43 E CA . 16778 1 507 . 1 1 43 43 GLU CB C 13 32.206 0.40 . 1 . . . . 43 E CB . 16778 1 508 . 1 1 43 43 GLU CG C 13 35.449 0.40 . 1 . . . . 43 E CG . 16778 1 509 . 1 1 43 43 GLU N N 15 124.841 0.40 . 1 . . . . 43 E N . 16778 1 510 . 1 1 44 44 PRO HA H 1 4.679 0.04 . 1 . . . . 44 P HA . 16778 1 511 . 1 1 44 44 PRO HB2 H 1 2.29 0.04 . 2 . . . . 44 P HB2 . 16778 1 512 . 1 1 44 44 PRO HB3 H 1 2.29 0.04 . 2 . . . . 44 P HB3 . 16778 1 513 . 1 1 44 44 PRO HD2 H 1 3.717 0.04 . 2 . . . . 44 P HD2 . 16778 1 514 . 1 1 44 44 PRO HD3 H 1 3.717 0.04 . 2 . . . . 44 P HD3 . 16778 1 515 . 1 1 44 44 PRO HG2 H 1 1.697 0.04 . 2 . . . . 44 P HG2 . 16778 1 516 . 1 1 44 44 PRO HG3 H 1 1.697 0.04 . 2 . . . . 44 P HG3 . 16778 1 517 . 1 1 44 44 PRO CA C 13 62.55 0.40 . 1 . . . . 44 P CA . 16778 1 518 . 1 1 44 44 PRO CB C 13 32.65 0.40 . 1 . . . . 44 P CB . 16778 1 519 . 1 1 44 44 PRO CD C 13 51.137 0.40 . 1 . . . . 44 P CD . 16778 1 520 . 1 1 44 44 PRO CG C 13 26.738 0.40 . 1 . . . . 44 P CG . 16778 1 521 . 1 1 45 45 GLU H H 1 8.256 0.04 . 1 . . . . 45 E H . 16778 1 522 . 1 1 45 45 GLU HA H 1 3.982 0.04 . 1 . . . . 45 E HA . 16778 1 523 . 1 1 45 45 GLU HB2 H 1 2.207 0.04 . 2 . . . . 45 E HB2 . 16778 1 524 . 1 1 45 45 GLU HB3 H 1 2.207 0.04 . 2 . . . . 45 E HB3 . 16778 1 525 . 1 1 45 45 GLU HG2 H 1 2.348 0.04 . 2 . . . . 45 E HG2 . 16778 1 526 . 1 1 45 45 GLU HG3 H 1 2.348 0.04 . 2 . . . . 45 E HG3 . 16778 1 527 . 1 1 45 45 GLU CA C 13 60.097 0.40 . 1 . . . . 45 E CA . 16778 1 528 . 1 1 45 45 GLU CB C 13 30.279 0.40 . 1 . . . . 45 E CB . 16778 1 529 . 1 1 45 45 GLU CG C 13 35.946 0.40 . 1 . . . . 45 E CG . 16778 1 530 . 1 1 45 45 GLU N N 15 120.26 0.40 . 1 . . . . 45 E N . 16778 1 531 . 1 1 46 46 GLU H H 1 9.72 0.04 . 1 . . . . 46 E H . 16778 1 532 . 1 1 46 46 GLU HA H 1 4.219 0.04 . 1 . . . . 46 E HA . 16778 1 533 . 1 1 46 46 GLU HB2 H 1 2.047 0.04 . 2 . . . . 46 E HB2 . 16778 1 534 . 1 1 46 46 GLU HB3 H 1 2.047 0.04 . 2 . . . . 46 E HB3 . 16778 1 535 . 1 1 46 46 GLU HG2 H 1 2.296 0.04 . 2 . . . . 46 E HG2 . 16778 1 536 . 1 1 46 46 GLU HG3 H 1 2.296 0.04 . 2 . . . . 46 E HG3 . 16778 1 537 . 1 1 46 46 GLU CA C 13 58.96 0.40 . 1 . . . . 46 E CA . 16778 1 538 . 1 1 46 46 GLU CB C 13 28.67 0.40 . 1 . . . . 46 E CB . 16778 1 539 . 1 1 46 46 GLU CG C 13 36.515 0.40 . 1 . . . . 46 E CG . 16778 1 540 . 1 1 46 46 GLU N N 15 118.234 0.40 . 1 . . . . 46 E N . 16778 1 541 . 1 1 47 47 HIS H H 1 8.201 0.04 . 1 . . . . 47 H H . 16778 1 542 . 1 1 47 47 HIS HA H 1 4.779 0.04 . 1 . . . . 47 H HA . 16778 1 543 . 1 1 47 47 HIS HB2 H 1 3.428 0.04 . 2 . . . . 47 H HB2 . 16778 1 544 . 1 1 47 47 HIS HB3 H 1 3.428 0.04 . 2 . . . . 47 H HB3 . 16778 1 545 . 1 1 47 47 HIS HD2 H 1 6.679 0.04 . 1 . . . . 47 H HD2 . 16778 1 546 . 1 1 47 47 HIS HE1 H 1 7.73 0.04 . 1 . . . . 47 H HE1 . 16778 1 547 . 1 1 47 47 HIS CA C 13 55.135 0.40 . 1 . . . . 47 H CA . 16778 1 548 . 1 1 47 47 HIS CB C 13 30.261 0.40 . 1 . . . . 47 H CB . 16778 1 549 . 1 1 47 47 HIS CE1 C 13 138.235 0.40 . 1 . . . . 47 H CE1 . 16778 1 550 . 1 1 47 47 HIS N N 15 117.099 0.40 . 1 . . . . 47 H N . 16778 1 551 . 1 1 48 48 ILE H H 1 7.751 0.04 . 1 . . . . 48 I H . 16778 1 552 . 1 1 48 48 ILE HA H 1 4.012 0.04 . 1 . . . . 48 I HA . 16778 1 553 . 1 1 48 48 ILE HB H 1 2.189 0.04 . 1 . . . . 48 I HB . 16778 1 554 . 1 1 48 48 ILE HD11 H 1 0.48 0.04 . 1 . . . . 48 I HD11 . 16778 1 555 . 1 1 48 48 ILE HD12 H 1 0.48 0.04 . 1 . . . . 48 I HD12 . 16778 1 556 . 1 1 48 48 ILE HD13 H 1 0.48 0.04 . 1 . . . . 48 I HD13 . 16778 1 557 . 1 1 48 48 ILE HG12 H 1 1.388 0.04 . 2 . . . . 48 I HG12 . 16778 1 558 . 1 1 48 48 ILE HG13 H 1 1.388 0.04 . 2 . . . . 48 I HG13 . 16778 1 559 . 1 1 48 48 ILE HG21 H 1 0.48 0.04 . 1 . . . . 48 I HG21 . 16778 1 560 . 1 1 48 48 ILE HG22 H 1 0.48 0.04 . 1 . . . . 48 I HG22 . 16778 1 561 . 1 1 48 48 ILE HG23 H 1 0.48 0.04 . 1 . . . . 48 I HG23 . 16778 1 562 . 1 1 48 48 ILE CA C 13 60.19 0.40 . 1 . . . . 48 I CA . 16778 1 563 . 1 1 48 48 ILE CB C 13 35.46 0.40 . 1 . . . . 48 I CB . 16778 1 564 . 1 1 48 48 ILE CD1 C 13 11.32 0.40 . 1 . . . . 48 I CD1 . 16778 1 565 . 1 1 48 48 ILE CG1 C 13 27.635 0.40 . 1 . . . . 48 I CG1 . 16778 1 566 . 1 1 48 48 ILE CG2 C 13 18.875 0.40 . 1 . . . . 48 I CG2 . 16778 1 567 . 1 1 48 48 ILE N N 15 121.502 0.40 . 1 . . . . 48 I N . 16778 1 568 . 1 1 49 49 LEU H H 1 8.375 0.04 . 1 . . . . 49 L H . 16778 1 569 . 1 1 49 49 LEU HA H 1 4.219 0.04 . 1 . . . . 49 L HA . 16778 1 570 . 1 1 49 49 LEU HB2 H 1 1.676 0.04 . 2 . . . . 49 L HB2 . 16778 1 571 . 1 1 49 49 LEU HB3 H 1 1.676 0.04 . 2 . . . . 49 L HB3 . 16778 1 572 . 1 1 49 49 LEU HD11 H 1 0.866 0.04 . 2 . . . . 49 L HD11 . 16778 1 573 . 1 1 49 49 LEU HD12 H 1 0.866 0.04 . 2 . . . . 49 L HD12 . 16778 1 574 . 1 1 49 49 LEU HD13 H 1 0.866 0.04 . 2 . . . . 49 L HD13 . 16778 1 575 . 1 1 49 49 LEU HD21 H 1 0.866 0.04 . 2 . . . . 49 L HD21 . 16778 1 576 . 1 1 49 49 LEU HD22 H 1 0.866 0.04 . 2 . . . . 49 L HD22 . 16778 1 577 . 1 1 49 49 LEU HD23 H 1 0.866 0.04 . 2 . . . . 49 L HD23 . 16778 1 578 . 1 1 49 49 LEU HG H 1 1.641 0.04 . 1 . . . . 49 L HG . 16778 1 579 . 1 1 49 49 LEU CA C 13 56.11 0.40 . 1 . . . . 49 L CA . 16778 1 580 . 1 1 49 49 LEU CB C 13 42.155 0.40 . 1 . . . . 49 L CB . 16778 1 581 . 1 1 49 49 LEU CD1 C 13 25.75 0.40 . 2 . . . . 49 L CD1 . 16778 1 582 . 1 1 49 49 LEU CD2 C 13 22.89 0.40 . 2 . . . . 49 L CD2 . 16778 1 583 . 1 1 49 49 LEU CG C 13 27.49 0.40 . 1 . . . . 49 L CG . 16778 1 584 . 1 1 49 49 LEU N N 15 125.859 0.40 . 1 . . . . 49 L N . 16778 1 585 . 1 1 50 50 ASP H H 1 7.286 0.04 . 1 . . . . 50 D H . 16778 1 586 . 1 1 50 50 ASP HA H 1 5.086 0.04 . 1 . . . . 50 D HA . 16778 1 587 . 1 1 50 50 ASP HB2 H 1 2.824 0.04 . 2 . . . . 50 D HB2 . 16778 1 588 . 1 1 50 50 ASP HB3 H 1 2.824 0.04 . 2 . . . . 50 D HB3 . 16778 1 589 . 1 1 50 50 ASP CA C 13 50.531 0.40 . 1 . . . . 50 D CA . 16778 1 590 . 1 1 50 50 ASP CB C 13 42.186 0.40 . 1 . . . . 50 D CB . 16778 1 591 . 1 1 50 50 ASP N N 15 117.512 0.40 . 1 . . . . 50 D N . 16778 1 592 . 1 1 51 51 PRO HA H 1 4.251 0.04 . 1 . . . . 51 P HA . 16778 1 593 . 1 1 51 51 PRO HB2 H 1 2.33 0.04 . 2 . . . . 51 P HB2 . 16778 1 594 . 1 1 51 51 PRO HB3 H 1 2.33 0.04 . 2 . . . . 51 P HB3 . 16778 1 595 . 1 1 51 51 PRO HD2 H 1 3.97 0.04 . 2 . . . . 51 P HD2 . 16778 1 596 . 1 1 51 51 PRO HD3 H 1 3.97 0.04 . 2 . . . . 51 P HD3 . 16778 1 597 . 1 1 51 51 PRO HG2 H 1 1.981 0.04 . 2 . . . . 51 P HG2 . 16778 1 598 . 1 1 51 51 PRO HG3 H 1 1.981 0.04 . 2 . . . . 51 P HG3 . 16778 1 599 . 1 1 51 51 PRO CA C 13 64.59 0.40 . 1 . . . . 51 P CA . 16778 1 600 . 1 1 51 51 PRO CB C 13 32.73 0.40 . 1 . . . . 51 P CB . 16778 1 601 . 1 1 51 51 PRO CD C 13 51.604 0.40 . 1 . . . . 51 P CD . 16778 1 602 . 1 1 51 51 PRO CG C 13 27.354 0.40 . 1 . . . . 51 P CG . 16778 1 603 . 1 1 52 52 ARG H H 1 8.323 0.04 . 1 . . . . 52 R H . 16778 1 604 . 1 1 52 52 ARG HA H 1 4.025 0.04 . 1 . . . . 52 R HA . 16778 1 605 . 1 1 52 52 ARG HB2 H 1 1.845 0.04 . 2 . . . . 52 R HB2 . 16778 1 606 . 1 1 52 52 ARG HB3 H 1 1.845 0.04 . 2 . . . . 52 R HB3 . 16778 1 607 . 1 1 52 52 ARG HD2 H 1 3.16 0.04 . 2 . . . . 52 R HD2 . 16778 1 608 . 1 1 52 52 ARG HD3 H 1 3.16 0.04 . 2 . . . . 52 R HD3 . 16778 1 609 . 1 1 52 52 ARG HG2 H 1 1.687 0.04 . 2 . . . . 52 R HG2 . 16778 1 610 . 1 1 52 52 ARG HG3 H 1 1.687 0.04 . 2 . . . . 52 R HG3 . 16778 1 611 . 1 1 52 52 ARG CA C 13 59.1 0.40 . 1 . . . . 52 R CA . 16778 1 612 . 1 1 52 52 ARG CB C 13 30.73 0.40 . 1 . . . . 52 R CB . 16778 1 613 . 1 1 52 52 ARG CD C 13 43.92 0.40 . 1 . . . . 52 R CD . 16778 1 614 . 1 1 52 52 ARG CG C 13 27.935 0.40 . 1 . . . . 52 R CG . 16778 1 615 . 1 1 52 52 ARG N N 15 118.26 0.40 . 1 . . . . 52 R N . 16778 1 616 . 1 1 53 53 LEU H H 1 7.71 0.04 . 1 . . . . 53 L H . 16778 1 617 . 1 1 53 53 LEU HA H 1 3.965 0.04 . 1 . . . . 53 L HA . 16778 1 618 . 1 1 53 53 LEU HB2 H 1 1.706 0.04 . 2 . . . . 53 L HB2 . 16778 1 619 . 1 1 53 53 LEU HB3 H 1 1.706 0.04 . 2 . . . . 53 L HB3 . 16778 1 620 . 1 1 53 53 LEU HD11 H 1 0.799 0.04 . 2 . . . . 53 L HD11 . 16778 1 621 . 1 1 53 53 LEU HD12 H 1 0.799 0.04 . 2 . . . . 53 L HD12 . 16778 1 622 . 1 1 53 53 LEU HD13 H 1 0.799 0.04 . 2 . . . . 53 L HD13 . 16778 1 623 . 1 1 53 53 LEU HD21 H 1 0.799 0.04 . 2 . . . . 53 L HD21 . 16778 1 624 . 1 1 53 53 LEU HD22 H 1 0.799 0.04 . 2 . . . . 53 L HD22 . 16778 1 625 . 1 1 53 53 LEU HD23 H 1 0.799 0.04 . 2 . . . . 53 L HD23 . 16778 1 626 . 1 1 53 53 LEU HG H 1 1.583 0.04 . 1 . . . . 53 L HG . 16778 1 627 . 1 1 53 53 LEU CA C 13 57.71 0.40 . 1 . . . . 53 L CA . 16778 1 628 . 1 1 53 53 LEU CB C 13 42.83 0.40 . 1 . . . . 53 L CB . 16778 1 629 . 1 1 53 53 LEU CD1 C 13 26.65 0.40 . 2 . . . . 53 L CD1 . 16778 1 630 . 1 1 53 53 LEU CD2 C 13 23.51 0.40 . 2 . . . . 53 L CD2 . 16778 1 631 . 1 1 53 53 LEU CG C 13 27.49 0.40 . 1 . . . . 53 L CG . 16778 1 632 . 1 1 53 53 LEU N N 15 118.55 0.40 . 1 . . . . 53 L N . 16778 1 633 . 1 1 54 54 VAL H H 1 6.89 0.04 . 1 . . . . 54 V H . 16778 1 634 . 1 1 54 54 VAL HA H 1 3.282 0.04 . 1 . . . . 54 V HA . 16778 1 635 . 1 1 54 54 VAL HB H 1 2.04 0.04 . 1 . . . . 54 V HB . 16778 1 636 . 1 1 54 54 VAL HG11 H 1 0.876 0.04 . 2 . . . . 54 V HG11 . 16778 1 637 . 1 1 54 54 VAL HG12 H 1 0.876 0.04 . 2 . . . . 54 V HG12 . 16778 1 638 . 1 1 54 54 VAL HG13 H 1 0.876 0.04 . 2 . . . . 54 V HG13 . 16778 1 639 . 1 1 54 54 VAL HG21 H 1 0.876 0.04 . 2 . . . . 54 V HG21 . 16778 1 640 . 1 1 54 54 VAL HG22 H 1 0.876 0.04 . 2 . . . . 54 V HG22 . 16778 1 641 . 1 1 54 54 VAL HG23 H 1 0.876 0.04 . 2 . . . . 54 V HG23 . 16778 1 642 . 1 1 54 54 VAL CA C 13 66.39 0.40 . 1 . . . . 54 V CA . 16778 1 643 . 1 1 54 54 VAL CB C 13 32.335 0.40 . 1 . . . . 54 V CB . 16778 1 644 . 1 1 54 54 VAL CG1 C 13 21.86 0.40 . 2 . . . . 54 V CG1 . 16778 1 645 . 1 1 54 54 VAL CG2 C 13 22.51 0.40 . 2 . . . . 54 V CG2 . 16778 1 646 . 1 1 54 54 VAL N N 15 120.092 0.40 . 1 . . . . 54 V N . 16778 1 647 . 1 1 55 55 MET H H 1 7.765 0.04 . 1 . . . . 55 M H . 16778 1 648 . 1 1 55 55 MET HA H 1 4.057 0.04 . 1 . . . . 55 M HA . 16778 1 649 . 1 1 55 55 MET HB2 H 1 2.045 0.04 . 2 . . . . 55 M HB2 . 16778 1 650 . 1 1 55 55 MET HB3 H 1 2.045 0.04 . 2 . . . . 55 M HB3 . 16778 1 651 . 1 1 55 55 MET HE1 H 1 1.96 0.04 . 1 . . . . 55 M HE1 . 16778 1 652 . 1 1 55 55 MET HE2 H 1 1.96 0.04 . 1 . . . . 55 M HE2 . 16778 1 653 . 1 1 55 55 MET HE3 H 1 1.96 0.04 . 1 . . . . 55 M HE3 . 16778 1 654 . 1 1 55 55 MET HG2 H 1 2.536 0.04 . 2 . . . . 55 M HG2 . 16778 1 655 . 1 1 55 55 MET HG3 H 1 2.536 0.04 . 2 . . . . 55 M HG3 . 16778 1 656 . 1 1 55 55 MET CA C 13 59.015 0.40 . 1 . . . . 55 M CA . 16778 1 657 . 1 1 55 55 MET CB C 13 33.129 0.40 . 1 . . . . 55 M CB . 16778 1 658 . 1 1 55 55 MET CE C 13 17.31 0.40 . 1 . . . . 55 M CE . 16778 1 659 . 1 1 55 55 MET CG C 13 32.363 0.40 . 1 . . . . 55 M CG . 16778 1 660 . 1 1 55 55 MET N N 15 118.917 0.40 . 1 . . . . 55 M N . 16778 1 661 . 1 1 56 56 ALA H H 1 7.93 0.04 . 1 . . . . 56 A H . 16778 1 662 . 1 1 56 56 ALA HA H 1 4.105 0.04 . 1 . . . . 56 A HA . 16778 1 663 . 1 1 56 56 ALA HB1 H 1 1.415 0.04 . 1 . . . . 56 A HB1 . 16778 1 664 . 1 1 56 56 ALA HB2 H 1 1.415 0.04 . 1 . . . . 56 A HB2 . 16778 1 665 . 1 1 56 56 ALA HB3 H 1 1.415 0.04 . 1 . . . . 56 A HB3 . 16778 1 666 . 1 1 56 56 ALA CA C 13 54.974 0.40 . 1 . . . . 56 A CA . 16778 1 667 . 1 1 56 56 ALA CB C 13 18.5 0.40 . 1 . . . . 56 A CB . 16778 1 668 . 1 1 56 56 ALA N N 15 119.79 0.40 . 1 . . . . 56 A N . 16778 1 669 . 1 1 57 57 TYR H H 1 7.284 0.04 . 1 . . . . 57 Y H . 16778 1 670 . 1 1 57 57 TYR HA H 1 4.204 0.04 . 1 . . . . 57 Y HA . 16778 1 671 . 1 1 57 57 TYR HB2 H 1 3.041 0.04 . 2 . . . . 57 Y HB2 . 16778 1 672 . 1 1 57 57 TYR HB3 H 1 3.041 0.04 . 2 . . . . 57 Y HB3 . 16778 1 673 . 1 1 57 57 TYR HD1 H 1 6.966 0.04 . 3 . . . . 57 Y HD1 . 16778 1 674 . 1 1 57 57 TYR HD2 H 1 6.966 0.04 . 3 . . . . 57 Y HD2 . 16778 1 675 . 1 1 57 57 TYR HE1 H 1 6.646 0.04 . 3 . . . . 57 Y HE1 . 16778 1 676 . 1 1 57 57 TYR HE2 H 1 6.646 0.04 . 3 . . . . 57 Y HE2 . 16778 1 677 . 1 1 57 57 TYR CA C 13 61.54 0.40 . 1 . . . . 57 Y CA . 16778 1 678 . 1 1 57 57 TYR CB C 13 38.625 0.40 . 1 . . . . 57 Y CB . 16778 1 679 . 1 1 57 57 TYR CD1 C 13 133.205 0.40 . 3 . . . . 57 Y CD1 . 16778 1 680 . 1 1 57 57 TYR CD2 C 13 133.205 0.40 . 3 . . . . 57 Y CD2 . 16778 1 681 . 1 1 57 57 TYR CE1 C 13 118.25 0.40 . 3 . . . . 57 Y CE1 . 16778 1 682 . 1 1 57 57 TYR CE2 C 13 118.25 0.40 . 3 . . . . 57 Y CE2 . 16778 1 683 . 1 1 57 57 TYR N N 15 120.36 0.40 . 1 . . . . 57 Y N . 16778 1 684 . 1 1 58 58 GLU H H 1 8.457 0.04 . 1 . . . . 58 E H . 16778 1 685 . 1 1 58 58 GLU HA H 1 3.69 0.04 . 1 . . . . 58 E HA . 16778 1 686 . 1 1 58 58 GLU HB2 H 1 1.994 0.04 . 2 . . . . 58 E HB2 . 16778 1 687 . 1 1 58 58 GLU HB3 H 1 1.994 0.04 . 2 . . . . 58 E HB3 . 16778 1 688 . 1 1 58 58 GLU HG2 H 1 2.548 0.04 . 2 . . . . 58 E HG2 . 16778 1 689 . 1 1 58 58 GLU HG3 H 1 2.548 0.04 . 2 . . . . 58 E HG3 . 16778 1 690 . 1 1 58 58 GLU CA C 13 59.209 0.40 . 1 . . . . 58 E CA . 16778 1 691 . 1 1 58 58 GLU CB C 13 29.48 0.40 . 1 . . . . 58 E CB . 16778 1 692 . 1 1 58 58 GLU CG C 13 36.83 0.40 . 1 . . . . 58 E CG . 16778 1 693 . 1 1 58 58 GLU N N 15 119.61 0.40 . 1 . . . . 58 E N . 16778 1 694 . 1 1 59 59 GLU H H 1 8.251 0.04 . 1 . . . . 59 E H . 16778 1 695 . 1 1 59 59 GLU HA H 1 3.967 0.04 . 1 . . . . 59 E HA . 16778 1 696 . 1 1 59 59 GLU HB2 H 1 1.972 0.04 . 2 . . . . 59 E HB2 . 16778 1 697 . 1 1 59 59 GLU HB3 H 1 1.972 0.04 . 2 . . . . 59 E HB3 . 16778 1 698 . 1 1 59 59 GLU HG2 H 1 2.353 0.04 . 2 . . . . 59 E HG2 . 16778 1 699 . 1 1 59 59 GLU HG3 H 1 2.353 0.04 . 2 . . . . 59 E HG3 . 16778 1 700 . 1 1 59 59 GLU CA C 13 59.213 0.40 . 1 . . . . 59 E CA . 16778 1 701 . 1 1 59 59 GLU CB C 13 29.815 0.40 . 1 . . . . 59 E CB . 16778 1 702 . 1 1 59 59 GLU CG C 13 36.84 0.40 . 1 . . . . 59 E CG . 16778 1 703 . 1 1 59 59 GLU N N 15 119.65 0.40 . 1 . . . . 59 E N . 16778 1 704 . 1 1 60 60 LYS H H 1 7.53 0.04 . 1 . . . . 60 K H . 16778 1 705 . 1 1 60 60 LYS HA H 1 3.89 0.04 . 1 . . . . 60 K HA . 16778 1 706 . 1 1 60 60 LYS HB2 H 1 1.91 0.04 . 2 . . . . 60 K HB2 . 16778 1 707 . 1 1 60 60 LYS HB3 H 1 1.91 0.04 . 2 . . . . 60 K HB3 . 16778 1 708 . 1 1 60 60 LYS HD2 H 1 1.616 0.04 . 2 . . . . 60 K HD2 . 16778 1 709 . 1 1 60 60 LYS HD3 H 1 1.616 0.04 . 2 . . . . 60 K HD3 . 16778 1 710 . 1 1 60 60 LYS HE2 H 1 2.941 0.04 . 2 . . . . 60 K HE2 . 16778 1 711 . 1 1 60 60 LYS HE3 H 1 2.941 0.04 . 2 . . . . 60 K HE3 . 16778 1 712 . 1 1 60 60 LYS HG2 H 1 1.392 0.04 . 2 . . . . 60 K HG2 . 16778 1 713 . 1 1 60 60 LYS HG3 H 1 1.392 0.04 . 2 . . . . 60 K HG3 . 16778 1 714 . 1 1 60 60 LYS CA C 13 59.49 0.40 . 1 . . . . 60 K CA . 16778 1 715 . 1 1 60 60 LYS CB C 13 32.35 0.40 . 1 . . . . 60 K CB . 16778 1 716 . 1 1 60 60 LYS CD C 13 29.36 0.40 . 1 . . . . 60 K CD . 16778 1 717 . 1 1 60 60 LYS CE C 13 42.393 0.40 . 1 . . . . 60 K CE . 16778 1 718 . 1 1 60 60 LYS CG C 13 24.96 0.40 . 1 . . . . 60 K CG . 16778 1 719 . 1 1 60 60 LYS N N 15 121.27 0.40 . 1 . . . . 60 K N . 16778 1 720 . 1 1 61 61 GLU H H 1 8.03 0.04 . 1 . . . . 61 E H . 16778 1 721 . 1 1 61 61 GLU HA H 1 3.869 0.04 . 1 . . . . 61 E HA . 16778 1 722 . 1 1 61 61 GLU HB2 H 1 1.728 0.04 . 2 . . . . 61 E HB2 . 16778 1 723 . 1 1 61 61 GLU HB3 H 1 1.728 0.04 . 2 . . . . 61 E HB3 . 16778 1 724 . 1 1 61 61 GLU HG2 H 1 1.992 0.04 . 2 . . . . 61 E HG2 . 16778 1 725 . 1 1 61 61 GLU HG3 H 1 1.992 0.04 . 2 . . . . 61 E HG3 . 16778 1 726 . 1 1 61 61 GLU CA C 13 59.15 0.40 . 1 . . . . 61 E CA . 16778 1 727 . 1 1 61 61 GLU CB C 13 29.98 0.40 . 1 . . . . 61 E CB . 16778 1 728 . 1 1 61 61 GLU CG C 13 36.95 0.40 . 1 . . . . 61 E CG . 16778 1 729 . 1 1 61 61 GLU N N 15 119.204 0.40 . 1 . . . . 61 E N . 16778 1 730 . 1 1 62 62 GLU H H 1 7.836 0.04 . 1 . . . . 62 E H . 16778 1 731 . 1 1 62 62 GLU HA H 1 4.015 0.04 . 1 . . . . 62 E HA . 16778 1 732 . 1 1 62 62 GLU HB2 H 1 2.005 0.04 . 2 . . . . 62 E HB2 . 16778 1 733 . 1 1 62 62 GLU HB3 H 1 2.005 0.04 . 2 . . . . 62 E HB3 . 16778 1 734 . 1 1 62 62 GLU HG2 H 1 2.213 0.04 . 2 . . . . 62 E HG2 . 16778 1 735 . 1 1 62 62 GLU HG3 H 1 2.213 0.04 . 2 . . . . 62 E HG3 . 16778 1 736 . 1 1 62 62 GLU CA C 13 58.856 0.40 . 1 . . . . 62 E CA . 16778 1 737 . 1 1 62 62 GLU CB C 13 29.62 0.40 . 1 . . . . 62 E CB . 16778 1 738 . 1 1 62 62 GLU CG C 13 36.27 0.40 . 1 . . . . 62 E CG . 16778 1 739 . 1 1 62 62 GLU N N 15 118.993 0.40 . 1 . . . . 62 E N . 16778 1 740 . 1 1 63 63 ARG H H 1 7.951 0.04 . 1 . . . . 63 R H . 16778 1 741 . 1 1 63 63 ARG HA H 1 4.021 0.04 . 1 . . . . 63 R HA . 16778 1 742 . 1 1 63 63 ARG HB2 H 1 1.828 0.04 . 2 . . . . 63 R HB2 . 16778 1 743 . 1 1 63 63 ARG HB3 H 1 1.828 0.04 . 2 . . . . 63 R HB3 . 16778 1 744 . 1 1 63 63 ARG HD2 H 1 3.131 0.04 . 2 . . . . 63 R HD2 . 16778 1 745 . 1 1 63 63 ARG HD3 H 1 3.131 0.04 . 2 . . . . 63 R HD3 . 16778 1 746 . 1 1 63 63 ARG HG2 H 1 1.543 0.04 . 2 . . . . 63 R HG2 . 16778 1 747 . 1 1 63 63 ARG HG3 H 1 1.543 0.04 . 2 . . . . 63 R HG3 . 16778 1 748 . 1 1 63 63 ARG CA C 13 58.34 0.40 . 1 . . . . 63 R CA . 16778 1 749 . 1 1 63 63 ARG CB C 13 30.29 0.40 . 1 . . . . 63 R CB . 16778 1 750 . 1 1 63 63 ARG CD C 13 43.67 0.40 . 1 . . . . 63 R CD . 16778 1 751 . 1 1 63 63 ARG CG C 13 28.24 0.40 . 1 . . . . 63 R CG . 16778 1 752 . 1 1 63 63 ARG N N 15 120.75 0.40 . 1 . . . . 63 R N . 16778 1 753 . 1 1 64 64 ASP H H 1 8.46 0.04 . 1 . . . . 64 D H . 16778 1 754 . 1 1 64 64 ASP HA H 1 4.379 0.04 . 1 . . . . 64 D HA . 16778 1 755 . 1 1 64 64 ASP HB2 H 1 2.657 0.04 . 2 . . . . 64 D HB2 . 16778 1 756 . 1 1 64 64 ASP HB3 H 1 2.657 0.04 . 2 . . . . 64 D HB3 . 16778 1 757 . 1 1 64 64 ASP CA C 13 56.49 0.40 . 1 . . . . 64 D CA . 16778 1 758 . 1 1 64 64 ASP CB C 13 40.57 0.40 . 1 . . . . 64 D CB . 16778 1 759 . 1 1 64 64 ASP N N 15 120.452 0.40 . 1 . . . . 64 D N . 16778 1 760 . 1 1 65 65 ARG H H 1 7.946 0.04 . 1 . . . . 65 R H . 16778 1 761 . 1 1 65 65 ARG HA H 1 4.031 0.04 . 1 . . . . 65 R HA . 16778 1 762 . 1 1 65 65 ARG HB2 H 1 1.832 0.04 . 2 . . . . 65 R HB2 . 16778 1 763 . 1 1 65 65 ARG HB3 H 1 1.832 0.04 . 2 . . . . 65 R HB3 . 16778 1 764 . 1 1 65 65 ARG HD2 H 1 3.13 0.04 . 2 . . . . 65 R HD2 . 16778 1 765 . 1 1 65 65 ARG HD3 H 1 3.13 0.04 . 2 . . . . 65 R HD3 . 16778 1 766 . 1 1 65 65 ARG HG2 H 1 1.694 0.04 . 2 . . . . 65 R HG2 . 16778 1 767 . 1 1 65 65 ARG HG3 H 1 1.694 0.04 . 2 . . . . 65 R HG3 . 16778 1 768 . 1 1 65 65 ARG CA C 13 58.708 0.40 . 1 . . . . 65 R CA . 16778 1 769 . 1 1 65 65 ARG CB C 13 30.686 0.40 . 1 . . . . 65 R CB . 16778 1 770 . 1 1 65 65 ARG CD C 13 43.775 0.40 . 1 . . . . 65 R CD . 16778 1 771 . 1 1 65 65 ARG CG C 13 27.84 0.40 . 1 . . . . 65 R CG . 16778 1 772 . 1 1 65 65 ARG N N 15 120.79 0.40 . 1 . . . . 65 R N . 16778 1 773 . 1 1 66 66 ALA H H 1 8.04 0.04 . 1 . . . . 66 A H . 16778 1 774 . 1 1 66 66 ALA HA H 1 4.165 0.04 . 1 . . . . 66 A HA . 16778 1 775 . 1 1 66 66 ALA HB1 H 1 1.417 0.04 . 1 . . . . 66 A HB1 . 16778 1 776 . 1 1 66 66 ALA HB2 H 1 1.417 0.04 . 1 . . . . 66 A HB2 . 16778 1 777 . 1 1 66 66 ALA HB3 H 1 1.417 0.04 . 1 . . . . 66 A HB3 . 16778 1 778 . 1 1 66 66 ALA CA C 13 53.85 0.40 . 1 . . . . 66 A CA . 16778 1 779 . 1 1 66 66 ALA CB C 13 18.85 0.40 . 1 . . . . 66 A CB . 16778 1 780 . 1 1 66 66 ALA N N 15 122.52 0.40 . 1 . . . . 66 A N . 16778 1 781 . 1 1 67 67 SER H H 1 7.96 0.04 . 1 . . . . 67 S H . 16778 1 782 . 1 1 67 67 SER HA H 1 4.398 0.04 . 1 . . . . 67 S HA . 16778 1 783 . 1 1 67 67 SER HB2 H 1 3.749 0.04 . 2 . . . . 67 S HB2 . 16778 1 784 . 1 1 67 67 SER HB3 H 1 3.749 0.04 . 2 . . . . 67 S HB3 . 16778 1 785 . 1 1 67 67 SER HG H 1 4.664 0.04 . 1 . . . . 67 S HG . 16778 1 786 . 1 1 67 67 SER CA C 13 58.39 0.40 . 1 . . . . 67 S CA . 16778 1 787 . 1 1 67 67 SER CB C 13 63.95 0.40 . 1 . . . . 67 S CB . 16778 1 788 . 1 1 67 67 SER N N 15 113.35 0.40 . 1 . . . . 67 S N . 16778 1 789 . 1 1 68 68 GLY H H 1 8.013 0.04 . 1 . . . . 68 G H . 16778 1 790 . 1 1 68 68 GLY HA2 H 1 3.891 0.04 . 2 . . . . 68 G HA2 . 16778 1 791 . 1 1 68 68 GLY HA3 H 1 3.891 0.04 . 2 . . . . 68 G HA3 . 16778 1 792 . 1 1 68 68 GLY CA C 13 45.775 0.40 . 1 . . . . 68 G CA . 16778 1 793 . 1 1 68 68 GLY N N 15 109.815 0.40 . 1 . . . . 68 G N . 16778 1 794 . 1 1 69 69 TYR H H 1 7.895 0.04 . 1 . . . . 69 Y H . 16778 1 795 . 1 1 69 69 TYR HA H 1 4.439 0.04 . 1 . . . . 69 Y HA . 16778 1 796 . 1 1 69 69 TYR HB2 H 1 2.941 0.04 . 2 . . . . 69 Y HB2 . 16778 1 797 . 1 1 69 69 TYR HB3 H 1 2.941 0.04 . 2 . . . . 69 Y HB3 . 16778 1 798 . 1 1 69 69 TYR HD1 H 1 7.035 0.04 . 3 . . . . 69 Y HD1 . 16778 1 799 . 1 1 69 69 TYR HD2 H 1 7.035 0.04 . 3 . . . . 69 Y HD2 . 16778 1 800 . 1 1 69 69 TYR HE1 H 1 6.762 0.04 . 3 . . . . 69 Y HE1 . 16778 1 801 . 1 1 69 69 TYR HE2 H 1 6.762 0.04 . 3 . . . . 69 Y HE2 . 16778 1 802 . 1 1 69 69 TYR CA C 13 58.18 0.40 . 1 . . . . 69 Y CA . 16778 1 803 . 1 1 69 69 TYR CB C 13 38.62 0.40 . 1 . . . . 69 Y CB . 16778 1 804 . 1 1 69 69 TYR CD1 C 13 133.062 0.40 . 3 . . . . 69 Y CD1 . 16778 1 805 . 1 1 69 69 TYR CE1 C 13 118.09 0.40 . 3 . . . . 69 Y CE1 . 16778 1 806 . 1 1 69 69 TYR N N 15 119.803 0.40 . 1 . . . . 69 Y N . 16778 1 807 . 1 1 70 70 ARG H H 1 8.012 0.04 . 1 . . . . 70 R H . 16778 1 808 . 1 1 70 70 ARG HA H 1 4.242 0.04 . 1 . . . . 70 R HA . 16778 1 809 . 1 1 70 70 ARG HB2 H 1 1.746 0.04 . 2 . . . . 70 R HB2 . 16778 1 810 . 1 1 70 70 ARG HB3 H 1 1.746 0.04 . 2 . . . . 70 R HB3 . 16778 1 811 . 1 1 70 70 ARG HD2 H 1 3.105 0.04 . 2 . . . . 70 R HD2 . 16778 1 812 . 1 1 70 70 ARG HD3 H 1 3.105 0.04 . 2 . . . . 70 R HD3 . 16778 1 813 . 1 1 70 70 ARG HG2 H 1 1.495 0.04 . 2 . . . . 70 R HG2 . 16778 1 814 . 1 1 70 70 ARG HG3 H 1 1.495 0.04 . 2 . . . . 70 R HG3 . 16778 1 815 . 1 1 70 70 ARG CA C 13 55.92 0.40 . 1 . . . . 70 R CA . 16778 1 816 . 1 1 70 70 ARG CB C 13 31.3 0.40 . 1 . . . . 70 R CB . 16778 1 817 . 1 1 70 70 ARG CD C 13 43.63 0.40 . 1 . . . . 70 R CD . 16778 1 818 . 1 1 70 70 ARG CG C 13 27.17 0.40 . 1 . . . . 70 R CG . 16778 1 819 . 1 1 70 70 ARG N N 15 123.24 0.40 . 1 . . . . 70 R N . 16778 1 820 . 1 1 71 71 LYS H H 1 7.9 0.04 . 1 . . . . 71 K H . 16778 1 821 . 1 1 71 71 LYS HA H 1 4.022 0.04 . 1 . . . . 71 K HA . 16778 1 822 . 1 1 71 71 LYS HB2 H 1 1.723 0.04 . 2 . . . . 71 K HB2 . 16778 1 823 . 1 1 71 71 LYS HB3 H 1 1.723 0.04 . 2 . . . . 71 K HB3 . 16778 1 824 . 1 1 71 71 LYS HE2 H 1 2.911 0.04 . 2 . . . . 71 K HE2 . 16778 1 825 . 1 1 71 71 LYS HE3 H 1 2.911 0.04 . 2 . . . . 71 K HE3 . 16778 1 826 . 1 1 71 71 LYS HG2 H 1 1.329 0.04 . 2 . . . . 71 K HG2 . 16778 1 827 . 1 1 71 71 LYS HG3 H 1 1.329 0.04 . 2 . . . . 71 K HG3 . 16778 1 828 . 1 1 71 71 LYS CA C 13 58.335 0.40 . 1 . . . . 71 K CA . 16778 1 829 . 1 1 71 71 LYS CB C 13 33.96 0.40 . 1 . . . . 71 K CB . 16778 1 830 . 1 1 71 71 LYS CE C 13 42.43 0.40 . 1 . . . . 71 K CE . 16778 1 831 . 1 1 71 71 LYS CG C 13 25.35 0.40 . 1 . . . . 71 K CG . 16778 1 832 . 1 1 71 71 LYS N N 15 128.27 0.40 . 1 . . . . 71 K N . 16778 1 833 . 2 2 1 1 ALA HA H 1 4.324 0.04 . 1 . . . . 215 A HA . 16778 1 834 . 2 2 1 1 ALA HB1 H 1 1.464 0.04 . 1 . . . . 215 A HB1 . 16778 1 835 . 2 2 1 1 ALA HB2 H 1 1.464 0.04 . 1 . . . . 215 A HB2 . 16778 1 836 . 2 2 1 1 ALA HB3 H 1 1.464 0.04 . 1 . . . . 215 A HB3 . 16778 1 837 . 2 2 1 1 ALA CA C 13 52.341 0.40 . 1 . . . . 215 A CA . 16778 1 838 . 2 2 1 1 ALA CB C 13 17.944 0.40 . 1 . . . . 215 A CB . 16778 1 839 . 2 2 2 2 PRO HA H 1 4.443 0.04 . 1 . . . . 216 P HA . 16778 1 840 . 2 2 2 2 PRO HB2 H 1 2.291 0.04 . 2 . . . . 216 P HB2 . 16778 1 841 . 2 2 2 2 PRO HB3 H 1 2.291 0.04 . 2 . . . . 216 P HB3 . 16778 1 842 . 2 2 2 2 PRO HD2 H 1 3.678 0.04 . 2 . . . . 216 P HD2 . 16778 1 843 . 2 2 2 2 PRO HD3 H 1 3.678 0.04 . 2 . . . . 216 P HD3 . 16778 1 844 . 2 2 2 2 PRO HG2 H 1 1.979 0.04 . 2 . . . . 216 P HG2 . 16778 1 845 . 2 2 2 2 PRO HG3 H 1 1.979 0.04 . 2 . . . . 216 P HG3 . 16778 1 846 . 2 2 2 2 PRO CA C 13 62.818 0.40 . 1 . . . . 216 P CA . 16778 1 847 . 2 2 2 2 PRO CB C 13 32.065 0.40 . 1 . . . . 216 P CB . 16778 1 848 . 2 2 2 2 PRO CD C 13 50.396 0.40 . 1 . . . . 216 P CD . 16778 1 849 . 2 2 2 2 PRO CG C 13 27.424 0.40 . 1 . . . . 216 P CG . 16778 1 850 . 2 2 3 3 ARG H H 1 8.416 0.04 . 1 . . . . 217 R H . 16778 1 851 . 2 2 3 3 ARG HA H 1 4.294 0.04 . 1 . . . . 217 R HA . 16778 1 852 . 2 2 3 3 ARG HB2 H 1 1.804 0.04 . 2 . . . . 217 R HB2 . 16778 1 853 . 2 2 3 3 ARG HB3 H 1 1.804 0.04 . 2 . . . . 217 R HB3 . 16778 1 854 . 2 2 3 3 ARG HD2 H 1 3.089 0.04 . 2 . . . . 217 R HD2 . 16778 1 855 . 2 2 3 3 ARG HD3 H 1 3.089 0.04 . 2 . . . . 217 R HD3 . 16778 1 856 . 2 2 3 3 ARG HG2 H 1 1.388 0.04 . 2 . . . . 217 R HG2 . 16778 1 857 . 2 2 3 3 ARG HG3 H 1 1.388 0.04 . 2 . . . . 217 R HG3 . 16778 1 858 . 2 2 3 3 ARG CA C 13 54.907 0.40 . 1 . . . . 217 R CA . 16778 1 859 . 2 2 3 3 ARG CB C 13 30.796 0.40 . 1 . . . . 217 R CB . 16778 1 860 . 2 2 3 3 ARG CD C 13 43.159 0.40 . 1 . . . . 217 R CD . 16778 1 861 . 2 2 3 3 ARG CG C 13 28.939 0.40 . 1 . . . . 217 R CG . 16778 1 862 . 2 2 4 4 LYS H H 1 8.416 0.04 . 1 . . . . 218 K H . 16778 1 863 . 2 2 4 4 LYS HA H 1 4.225 0.04 . 1 . . . . 218 K HA . 16778 1 864 . 2 2 4 4 LYS HB2 H 1 1.716 0.04 . 2 . . . . 218 K HB2 . 16778 1 865 . 2 2 4 4 LYS HB3 H 1 1.716 0.04 . 2 . . . . 218 K HB3 . 16778 1 866 . 2 2 4 4 LYS HD2 H 1 1.631 0.04 . 2 . . . . 218 K HD2 . 16778 1 867 . 2 2 4 4 LYS HD3 H 1 1.631 0.04 . 2 . . . . 218 K HD3 . 16778 1 868 . 2 2 4 4 LYS HE2 H 1 2.973 0.04 . 2 . . . . 218 K HE2 . 16778 1 869 . 2 2 4 4 LYS HE3 H 1 2.973 0.04 . 2 . . . . 218 K HE3 . 16778 1 870 . 2 2 4 4 LYS CA C 13 56.23 0.40 . 1 . . . . 218 K CA . 16778 1 871 . 2 2 4 4 LYS CB C 13 33.0 0.40 . 1 . . . . 218 K CB . 16778 1 872 . 2 2 4 4 LYS CD C 13 28.939 0.40 . 1 . . . . 218 K CD . 16778 1 873 . 2 2 4 4 LYS CE C 13 41.759 0.40 . 1 . . . . 218 K CE . 16778 1 874 . 2 2 5 5 GLN H H 1 8.454 0.04 . 1 . . . . 219 Q H . 16778 1 875 . 2 2 5 5 GLN HA H 1 4.276 0.04 . 1 . . . . 219 Q HA . 16778 1 876 . 2 2 5 5 GLN HB2 H 1 2.015 0.04 . 2 . . . . 219 Q HB2 . 16778 1 877 . 2 2 5 5 GLN HB3 H 1 2.015 0.04 . 2 . . . . 219 Q HB3 . 16778 1 878 . 2 2 5 5 GLN HE21 H 1 6.851 0.04 . 2 . . . . 219 Q HE21 . 16778 1 879 . 2 2 5 5 GLN HE22 H 1 6.851 0.04 . 2 . . . . 219 Q HE22 . 16778 1 880 . 2 2 5 5 GLN HG2 H 1 2.303 0.04 . 2 . . . . 219 Q HG2 . 16778 1 881 . 2 2 5 5 GLN HG3 H 1 2.303 0.04 . 2 . . . . 219 Q HG3 . 16778 1 882 . 2 2 5 5 GLN CA C 13 55.464 0.40 . 1 . . . . 219 Q CA . 16778 1 883 . 2 2 5 5 GLN CB C 13 29.453 0.40 . 1 . . . . 219 Q CB . 16778 1 884 . 2 2 5 5 GLN CG C 13 33.617 0.40 . 1 . . . . 219 Q CG . 16778 1 885 . 2 2 6 6 LEU H H 1 8.342 0.04 . 1 . . . . 220 L H . 16778 1 886 . 2 2 6 6 LEU HA H 1 4.288 0.04 . 1 . . . . 220 L HA . 16778 1 887 . 2 2 6 6 LEU HB2 H 1 1.589 0.04 . 2 . . . . 220 L HB2 . 16778 1 888 . 2 2 6 6 LEU HB3 H 1 1.589 0.04 . 2 . . . . 220 L HB3 . 16778 1 889 . 2 2 6 6 LEU HD11 H 1 0.822 0.04 . 2 . . . . 220 L HD11 . 16778 1 890 . 2 2 6 6 LEU HD12 H 1 0.822 0.04 . 2 . . . . 220 L HD12 . 16778 1 891 . 2 2 6 6 LEU HD13 H 1 0.822 0.04 . 2 . . . . 220 L HD13 . 16778 1 892 . 2 2 6 6 LEU HD21 H 1 0.822 0.04 . 2 . . . . 220 L HD21 . 16778 1 893 . 2 2 6 6 LEU HD22 H 1 0.822 0.04 . 2 . . . . 220 L HD22 . 16778 1 894 . 2 2 6 6 LEU HD23 H 1 0.822 0.04 . 2 . . . . 220 L HD23 . 16778 1 895 . 2 2 6 6 LEU HG H 1 1.547 0.04 . 1 . . . . 220 L HG . 16778 1 896 . 2 2 6 6 LEU CA C 13 54.907 0.40 . 1 . . . . 220 L CA . 16778 1 897 . 2 2 6 6 LEU CB C 13 42.368 0.40 . 1 . . . . 220 L CB . 16778 1 898 . 2 2 6 6 LEU CD1 C 13 23.353 0.40 . 2 . . . . 220 L CD1 . 16778 1 899 . 2 2 6 6 LEU CD2 C 13 24.794 0.40 . 2 . . . . 220 L CD2 . 16778 1 900 . 2 2 6 6 LEU CG C 13 26.97 0.40 . 1 . . . . 220 L CG . 16778 1 901 . 2 2 7 7 ALA H H 1 8.36 0.04 . 1 . . . . 221 A H . 16778 1 902 . 2 2 7 7 ALA HA H 1 4.342 0.04 . 1 . . . . 221 A HA . 16778 1 903 . 2 2 7 7 ALA HB1 H 1 1.353 0.04 . 1 . . . . 221 A HB1 . 16778 1 904 . 2 2 7 7 ALA HB2 H 1 1.353 0.04 . 1 . . . . 221 A HB2 . 16778 1 905 . 2 2 7 7 ALA HB3 H 1 1.353 0.04 . 1 . . . . 221 A HB3 . 16778 1 906 . 2 2 7 7 ALA CA C 13 52.142 0.40 . 1 . . . . 221 A CA . 16778 1 907 . 2 2 7 7 ALA CB C 13 19.05 0.40 . 1 . . . . 221 A CB . 16778 1 908 . 2 2 8 8 THR H H 1 8.073 0.04 . 1 . . . . 222 T H . 16778 1 909 . 2 2 8 8 THR HA H 1 4.24 0.04 . 1 . . . . 222 T HA . 16778 1 910 . 2 2 8 8 THR HB H 1 4.145 0.04 . 1 . . . . 222 T HB . 16778 1 911 . 2 2 8 8 THR HG21 H 1 1.157 0.04 . 1 . . . . 222 T HG21 . 16778 1 912 . 2 2 8 8 THR HG22 H 1 1.157 0.04 . 1 . . . . 222 T HG22 . 16778 1 913 . 2 2 8 8 THR HG23 H 1 1.157 0.04 . 1 . . . . 222 T HG23 . 16778 1 914 . 2 2 8 8 THR CA C 13 61.663 0.40 . 1 . . . . 222 T CA . 16778 1 915 . 2 2 8 8 THR CB C 13 69.684 0.40 . 1 . . . . 222 T CB . 16778 1 916 . 2 2 8 8 THR CG2 C 13 21.492 0.40 . 1 . . . . 222 T CG2 . 16778 1 917 . 2 2 9 9 LYS H H 1 8.313 0.04 . 1 . . . . 223 K H . 16778 1 918 . 2 2 9 9 LYS HA H 1 4.243 0.04 . 1 . . . . 223 K HA . 16778 1 919 . 2 2 9 9 LYS HB2 H 1 1.786 0.04 . 2 . . . . 223 K HB2 . 16778 1 920 . 2 2 9 9 LYS HB3 H 1 1.786 0.04 . 2 . . . . 223 K HB3 . 16778 1 921 . 2 2 9 9 LYS HD2 H 1 1.636 0.04 . 2 . . . . 223 K HD2 . 16778 1 922 . 2 2 9 9 LYS HD3 H 1 1.636 0.04 . 2 . . . . 223 K HD3 . 16778 1 923 . 2 2 9 9 LYS HE2 H 1 2.945 0.04 . 2 . . . . 223 K HE2 . 16778 1 924 . 2 2 9 9 LYS HE3 H 1 2.945 0.04 . 2 . . . . 223 K HE3 . 16778 1 925 . 2 2 9 9 LYS HG2 H 1 1.389 0.04 . 2 . . . . 223 K HG2 . 16778 1 926 . 2 2 9 9 LYS HG3 H 1 1.389 0.04 . 2 . . . . 223 K HG3 . 16778 1 927 . 2 2 9 9 LYS CA C 13 56.197 0.40 . 1 . . . . 223 K CA . 16778 1 928 . 2 2 9 9 LYS CB C 13 33.0 0.40 . 1 . . . . 223 K CB . 16778 1 929 . 2 2 9 9 LYS CD C 13 28.939 0.40 . 1 . . . . 223 K CD . 16778 1 930 . 2 2 9 9 LYS CE C 13 41.759 0.40 . 1 . . . . 223 K CE . 16778 1 931 . 2 2 9 9 LYS CG C 13 24.673 0.40 . 1 . . . . 223 K CG . 16778 1 932 . 2 2 10 10 ALA H H 1 8.343 0.04 . 1 . . . . 224 A H . 16778 1 933 . 2 2 10 10 ALA HA H 1 4.36 0.04 . 1 . . . . 224 A HA . 16778 1 934 . 2 2 10 10 ALA HB1 H 1 1.427 0.04 . 1 . . . . 224 A HB1 . 16778 1 935 . 2 2 10 10 ALA HB2 H 1 1.427 0.04 . 1 . . . . 224 A HB2 . 16778 1 936 . 2 2 10 10 ALA HB3 H 1 1.427 0.04 . 1 . . . . 224 A HB3 . 16778 1 937 . 2 2 10 10 ALA CA C 13 52.341 0.40 . 1 . . . . 224 A CA . 16778 1 938 . 2 2 10 10 ALA CB C 13 19.557 0.40 . 1 . . . . 224 A CB . 16778 1 939 . 2 2 11 11 ALA H H 1 8.043 0.04 . 1 . . . . 225 A H . 16778 1 940 . 2 2 11 11 ALA HA H 1 4.459 0.04 . 1 . . . . 225 A HA . 16778 1 941 . 2 2 11 11 ALA HB1 H 1 1.239 0.04 . 1 . . . . 225 A HB1 . 16778 1 942 . 2 2 11 11 ALA HB2 H 1 1.239 0.04 . 1 . . . . 225 A HB2 . 16778 1 943 . 2 2 11 11 ALA HB3 H 1 1.239 0.04 . 1 . . . . 225 A HB3 . 16778 1 944 . 2 2 11 11 ALA CA C 13 50.104 0.40 . 1 . . . . 225 A CA . 16778 1 945 . 2 2 11 11 ALA CB C 13 19.839 0.40 . 1 . . . . 225 A CB . 16778 1 946 . 2 2 12 12 ARG H H 1 8.516 0.04 . 1 . . . . 226 R H . 16778 1 947 . 2 2 12 12 ARG HA H 1 4.228 0.04 . 1 . . . . 226 R HA . 16778 1 948 . 2 2 12 12 ARG HB2 H 1 1.773 0.04 . 2 . . . . 226 R HB2 . 16778 1 949 . 2 2 12 12 ARG HB3 H 1 1.773 0.04 . 2 . . . . 226 R HB3 . 16778 1 950 . 2 2 12 12 ARG HD2 H 1 3.163 0.04 . 2 . . . . 226 R HD2 . 16778 1 951 . 2 2 12 12 ARG HD3 H 1 3.163 0.04 . 2 . . . . 226 R HD3 . 16778 1 952 . 2 2 12 12 ARG HG2 H 1 1.631 0.04 . 2 . . . . 226 R HG2 . 16778 1 953 . 2 2 12 12 ARG HG3 H 1 1.631 0.04 . 2 . . . . 226 R HG3 . 16778 1 954 . 2 2 12 12 ARG CA C 13 56.23 0.40 . 1 . . . . 226 R CA . 16778 1 955 . 2 2 12 12 ARG CB C 13 30.796 0.40 . 1 . . . . 226 R CB . 16778 1 956 . 2 2 12 12 ARG CD C 13 43.159 0.40 . 1 . . . . 226 R CD . 16778 1 957 . 2 2 12 12 ARG CG C 13 27.054 0.40 . 1 . . . . 226 R CG . 16778 1 958 . 2 2 13 13 MLY HH11 H 1 2.813 0.04 . 1 . . . . 227 MLY HH11 . 16778 1 959 . 2 2 13 13 MLY HH12 H 1 2.813 0.04 . 1 . . . . 227 MLY HH12 . 16778 1 960 . 2 2 13 13 MLY HH13 H 1 2.813 0.04 . 1 . . . . 227 MLY HH13 . 16778 1 961 . 2 2 13 13 MLY HE2 H 1 3.175 0.04 . 2 . . . . 227 MLY HE2 . 16778 1 962 . 2 2 13 13 MLY HE3 H 1 3.175 0.04 . 2 . . . . 227 MLY HE3 . 16778 1 963 . 2 2 13 13 MLY HD2 H 1 1.59 0.04 . 2 . . . . 227 MLY HD2 . 16778 1 964 . 2 2 13 13 MLY HD3 H 1 1.59 0.04 . 2 . . . . 227 MLY HD3 . 16778 1 965 . 2 2 13 13 MLY HB2 H 1 1.778 0.04 . 2 . . . . 227 MLY HB2 . 16778 1 966 . 2 2 13 13 MLY HB3 H 1 1.778 0.04 . 2 . . . . 227 MLY HB3 . 16778 1 967 . 2 2 13 13 MLY HG2 H 1 1.327 0.04 . 2 . . . . 227 MLY HG2 . 16778 1 968 . 2 2 13 13 MLY HG3 H 1 1.327 0.04 . 2 . . . . 227 MLY HG3 . 16778 1 969 . 2 2 13 13 MLY HZ H 1 7.148 0.04 . 1 . . . . 227 MLY HZ . 16778 1 970 . 2 2 13 13 MLY HA H 1 4.222 0.04 . 1 . . . . 227 MLY HA . 16778 1 971 . 2 2 13 13 MLY CB C 13 33.0 0.40 . 1 . . . . 227 MLY CB . 16778 1 972 . 2 2 13 13 MLY H H 1 8.243 0.04 . 1 . . . . 227 MLY H . 16778 1 973 . 2 2 13 13 MLY CA C 13 56.23 0.40 . 1 . . . . 227 MLY CA . 16778 1 974 . 2 2 13 13 MLY CG C 13 24.673 0.40 . 1 . . . . 227 MLY CG . 16778 1 975 . 2 2 13 13 MLY CE C 13 43.159 0.40 . 1 . . . . 227 MLY CE . 16778 1 976 . 2 2 13 13 MLY CD C 13 28.939 0.40 . 1 . . . . 227 MLY CD . 16778 1 977 . 2 2 13 13 MLY CH1 C 13 45.246 0.40 . 1 . . . . 227 MLY CH1 . 16778 1 978 . 2 2 14 14 SER H H 1 8.258 0.04 . 1 . . . . 228 S H . 16778 1 979 . 2 2 14 14 SER HA H 1 4.376 0.04 . 1 . . . . 228 S HA . 16778 1 980 . 2 2 14 14 SER HB2 H 1 3.774 0.04 . 2 . . . . 228 S HB2 . 16778 1 981 . 2 2 14 14 SER HB3 H 1 3.774 0.04 . 2 . . . . 228 S HB3 . 16778 1 982 . 2 2 14 14 SER CA C 13 58.074 0.40 . 1 . . . . 228 S CA . 16778 1 983 . 2 2 14 14 SER CB C 13 63.73 0.40 . 1 . . . . 228 S CB . 16778 1 984 . 2 2 15 15 ALA H H 1 8.192 0.04 . 1 . . . . 229 A H . 16778 1 985 . 2 2 15 15 ALA HA H 1 4.577 0.04 . 1 . . . . 229 A HA . 16778 1 986 . 2 2 15 15 ALA HB1 H 1 1.323 0.04 . 1 . . . . 229 A HB1 . 16778 1 987 . 2 2 15 15 ALA HB2 H 1 1.323 0.04 . 1 . . . . 229 A HB2 . 16778 1 988 . 2 2 15 15 ALA HB3 H 1 1.323 0.04 . 1 . . . . 229 A HB3 . 16778 1 989 . 2 2 15 15 ALA CA C 13 50.275 0.40 . 1 . . . . 229 A CA . 16778 1 990 . 2 2 15 15 ALA CB C 13 18.186 0.40 . 1 . . . . 229 A CB . 16778 1 991 . 2 2 16 16 PRO HA H 1 4.175 0.04 . 1 . . . . 230 P HA . 16778 1 992 . 2 2 16 16 PRO HB2 H 1 2.17 0.04 . 2 . . . . 230 P HB2 . 16778 1 993 . 2 2 16 16 PRO HB3 H 1 2.17 0.04 . 2 . . . . 230 P HB3 . 16778 1 994 . 2 2 16 16 PRO HD2 H 1 3.683 0.04 . 2 . . . . 230 P HD2 . 16778 1 995 . 2 2 16 16 PRO HD3 H 1 3.683 0.04 . 2 . . . . 230 P HD3 . 16778 1 996 . 2 2 16 16 PRO HG2 H 1 1.927 0.04 . 2 . . . . 230 P HG2 . 16778 1 997 . 2 2 16 16 PRO HG3 H 1 1.927 0.04 . 2 . . . . 230 P HG3 . 16778 1 998 . 2 2 16 16 PRO CA C 13 64.715 0.40 . 1 . . . . 230 P CA . 16778 1 999 . 2 2 16 16 PRO CB C 13 31.977 0.40 . 1 . . . . 230 P CB . 16778 1 1000 . 2 2 16 16 PRO CD C 13 50.12 0.40 . 1 . . . . 230 P CD . 16778 1 1001 . 2 2 16 16 PRO CG C 13 27.218 0.40 . 1 . . . . 230 P CG . 16778 1 stop_ save_