data_16577 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16577 _Entry.Title ; Backbone Chemical Shift Assignments of Mouse HOXA13 DNA Binding Domain in Complex with DNA Duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-23 _Entry.Accession_date 2009-10-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Yonghong Zhang . . . 16577 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16577 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 211 16577 '15N chemical shifts' 70 16577 '1H chemical shifts' 142 16577 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2010-07-14 2009-10-23 update BMRB 'update DNA residue label to two-letter code' 16577 2 . . 2010-05-18 2009-10-23 update BMRB 'original release' 16577 1 . . 2010-03-24 2009-10-23 original author 'original release' 16577 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LD5 'BMRB Entry Tracking System' 16577 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16577 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20232265 _Citation.Full_citation . _Citation.Title 'Backbone chemical shift assignments of mouse HOXA13 DNA binding domain bound to duplex DNA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 4 _Citation.Journal_issue 1 _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 97 _Citation.Page_last 99 _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 Yonghong Zhang . . . 16577 1 2 Chelsea Thornburg . K. . 16577 1 3 'H. Scott' Stadler . . . 16577 1 4 James Ames . B. . 16577 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16577 _Assembly.ID 1 _Assembly.Name 'Homeodomain DNA complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'DNA duplex, chain 1' 1 $DNA_duplex_chain_1 A . no native no no . . . 16577 1 2 'DNA duplex, chain 2' 2 $DNA_duplex_chain_2 B . no native no no . . . 16577 1 3 'Hoxa13 DNA binding domain' 3 $Hoxa13_DNA_binding_domain C . yes native no no . . . 16577 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_duplex_chain_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_duplex_chain_1 _Entity.Entry_ID 16577 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_duplex_chain_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CAAATAAAATC _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 16577 1 2 . DA . 16577 1 3 . DA . 16577 1 4 . DA . 16577 1 5 . DT . 16577 1 6 . DA . 16577 1 7 . DA . 16577 1 8 . DA . 16577 1 9 . DA . 16577 1 10 . DT . 16577 1 11 . DC . 16577 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 . DC 1 1 16577 1 . DA 2 2 16577 1 . DA 3 3 16577 1 . DA 4 4 16577 1 . DT 5 5 16577 1 . DA 6 6 16577 1 . DA 7 7 16577 1 . DA 8 8 16577 1 . DA 9 9 16577 1 . DT 10 10 16577 1 . DC 11 11 16577 1 stop_ save_ save_DNA_duplex_chain_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_duplex_chain_2 _Entity.Entry_ID 16577 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_duplex_chain_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GATTTTATTTG _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 16577 2 2 . DA . 16577 2 3 . DT . 16577 2 4 . DT . 16577 2 5 . DT . 16577 2 6 . DT . 16577 2 7 . DA . 16577 2 8 . DT . 16577 2 9 . DT . 16577 2 10 . DT . 16577 2 11 . DG . 16577 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 . DG 1 1 16577 2 . DA 2 2 16577 2 . DT 3 3 16577 2 . DT 4 4 16577 2 . DT 5 5 16577 2 . DT 6 6 16577 2 . DA 7 7 16577 2 . DT 8 8 16577 2 . DT 9 9 16577 2 . DT 10 10 16577 2 . DG 11 11 16577 2 stop_ save_ save_Hoxa13_DNA_binding_domain _Entity.Sf_category entity _Entity.Sf_framecode Hoxa13_DNA_binding_domain _Entity.Entry_ID 16577 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name Hoxa13_DNA_binding_domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMLEGRKKRVPYTKVQLK ELEREYATNKFITKDKRRRI SATTNLSERQVTIWFQNRRV KEKKVINKLKTTS ; _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Hoxa13 DNA binding domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8792 _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 16252 . A13 . . . . . 98.63 73 100.00 100.00 4.93e-42 . . . . 16577 3 2 no PDB 2L7Z . "Nmr Structure Of A13 Homedomain" . . . . . 98.63 73 100.00 100.00 4.93e-42 . . . . 16577 3 3 no PDB 2LD5 . "Solution Nmr-Derived Complex Structure Of Hoxa13 Dna Binding Domain Bound To Dna" . . . . . 91.78 67 100.00 100.00 1.97e-37 . . . . 16577 3 4 no EMBL CAC44975 . "homeobox protein, Hoxa13 [Xenopus laevis]" . . . . . 91.78 295 97.01 98.51 5.36e-35 . . . . 16577 3 5 no GB AAA86506 . "Hox-A13, partial [Ambystoma mexicanum]" . . . . . 91.78 107 100.00 100.00 6.20e-37 . . . . 16577 3 6 no GB AAB03322 . "transcription factor HOXA13 [Mus musculus]" . . . . . 91.78 386 100.00 100.00 5.36e-38 . . . . 16577 3 7 no GB AAC50993 . "transcription factor HOXA13 [Homo sapiens]" . . . . . 91.78 388 100.00 100.00 5.52e-38 . . . . 16577 3 8 no GB AAH75791 . "Homeobox A13 [Homo sapiens]" . . . . . 91.78 388 100.00 100.00 5.52e-38 . . . . 16577 3 9 no GB AAI00732 . "Hoxa13 protein [Mus musculus]" . . . . . 91.78 219 100.00 100.00 2.14e-37 . . . . 16577 3 10 no REF NP_000513 . "homeobox protein Hox-A13 [Homo sapiens]" . . . . . 91.78 388 100.00 100.00 5.52e-38 . . . . 16577 3 11 no REF NP_001079321 . "homeobox A13 [Xenopus laevis]" . . . . . 91.78 295 97.01 98.51 5.36e-35 . . . . 16577 3 12 no REF NP_001162372 . "homeobox protein Hox-A13 [Papio anubis]" . . . . . 91.78 206 100.00 100.00 1.23e-37 . . . . 16577 3 13 no REF NP_001182271 . "homeobox protein Hox-A13 [Sus scrofa]" . . . . . 91.78 214 100.00 100.00 4.30e-37 . . . . 16577 3 14 no REF NP_001258284 . "homeo box A13 [Rattus norvegicus]" . . . . . 91.78 386 100.00 100.00 5.36e-38 . . . . 16577 3 15 no SP P31271 . "RecName: Full=Homeobox protein Hox-A13; AltName: Full=Homeobox protein Hox-1J" . . . . . 91.78 388 100.00 100.00 5.52e-38 . . . . 16577 3 16 no SP P50210 . "RecName: Full=Homeobox protein Hox-A13" . . . . . 91.78 107 100.00 100.00 6.20e-37 . . . . 16577 3 17 no SP Q62424 . "RecName: Full=Homeobox protein Hox-A13; AltName: Full=Homeobox protein Hox-1.10" . . . . . 91.78 386 100.00 100.00 5.36e-38 . . . . 16577 3 18 no SP Q90X25 . "RecName: Full=Homeobox protein Hox-A13" . . . . . 91.78 290 100.00 100.00 2.41e-37 . . . . 16577 3 19 no TPG DAA30521 . "TPA: homeobox A13-like [Bos taurus]" . . . . . 91.78 280 100.00 100.00 7.35e-39 . . . . 16577 3 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 . GLY . 16577 3 2 . SER . 16577 3 3 . HIS . 16577 3 4 . MET . 16577 3 5 . LEU . 16577 3 6 . GLU . 16577 3 7 . GLY . 16577 3 8 . ARG . 16577 3 9 . LYS . 16577 3 10 . LYS . 16577 3 11 . ARG . 16577 3 12 . VAL . 16577 3 13 . PRO . 16577 3 14 . TYR . 16577 3 15 . THR . 16577 3 16 . LYS . 16577 3 17 . VAL . 16577 3 18 . GLN . 16577 3 19 . LEU . 16577 3 20 . LYS . 16577 3 21 . GLU . 16577 3 22 . LEU . 16577 3 23 . GLU . 16577 3 24 . ARG . 16577 3 25 . GLU . 16577 3 26 . TYR . 16577 3 27 . ALA . 16577 3 28 . THR . 16577 3 29 . ASN . 16577 3 30 . LYS . 16577 3 31 . PHE . 16577 3 32 . ILE . 16577 3 33 . THR . 16577 3 34 . LYS . 16577 3 35 . ASP . 16577 3 36 . LYS . 16577 3 37 . ARG . 16577 3 38 . ARG . 16577 3 39 . ARG . 16577 3 40 . ILE . 16577 3 41 . SER . 16577 3 42 . ALA . 16577 3 43 . THR . 16577 3 44 . THR . 16577 3 45 . ASN . 16577 3 46 . LEU . 16577 3 47 . SER . 16577 3 48 . GLU . 16577 3 49 . ARG . 16577 3 50 . GLN . 16577 3 51 . VAL . 16577 3 52 . THR . 16577 3 53 . ILE . 16577 3 54 . TRP . 16577 3 55 . PHE . 16577 3 56 . GLN . 16577 3 57 . ASN . 16577 3 58 . ARG . 16577 3 59 . ARG . 16577 3 60 . VAL . 16577 3 61 . LYS . 16577 3 62 . GLU . 16577 3 63 . LYS . 16577 3 64 . LYS . 16577 3 65 . VAL . 16577 3 66 . ILE . 16577 3 67 . ASN . 16577 3 68 . LYS . 16577 3 69 . LEU . 16577 3 70 . LYS . 16577 3 71 . THR . 16577 3 72 . THR . 16577 3 73 . SER . 16577 3 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 . GLY 1 1 16577 3 . SER 2 2 16577 3 . HIS 3 3 16577 3 . MET 4 4 16577 3 . LEU 5 5 16577 3 . GLU 6 6 16577 3 . GLY 7 7 16577 3 . ARG 8 8 16577 3 . LYS 9 9 16577 3 . LYS 10 10 16577 3 . ARG 11 11 16577 3 . VAL 12 12 16577 3 . PRO 13 13 16577 3 . TYR 14 14 16577 3 . THR 15 15 16577 3 . LYS 16 16 16577 3 . VAL 17 17 16577 3 . GLN 18 18 16577 3 . LEU 19 19 16577 3 . LYS 20 20 16577 3 . GLU 21 21 16577 3 . LEU 22 22 16577 3 . GLU 23 23 16577 3 . ARG 24 24 16577 3 . GLU 25 25 16577 3 . TYR 26 26 16577 3 . ALA 27 27 16577 3 . THR 28 28 16577 3 . ASN 29 29 16577 3 . LYS 30 30 16577 3 . PHE 31 31 16577 3 . ILE 32 32 16577 3 . THR 33 33 16577 3 . LYS 34 34 16577 3 . ASP 35 35 16577 3 . LYS 36 36 16577 3 . ARG 37 37 16577 3 . ARG 38 38 16577 3 . ARG 39 39 16577 3 . ILE 40 40 16577 3 . SER 41 41 16577 3 . ALA 42 42 16577 3 . THR 43 43 16577 3 . THR 44 44 16577 3 . ASN 45 45 16577 3 . LEU 46 46 16577 3 . SER 47 47 16577 3 . GLU 48 48 16577 3 . ARG 49 49 16577 3 . GLN 50 50 16577 3 . VAL 51 51 16577 3 . THR 52 52 16577 3 . ILE 53 53 16577 3 . TRP 54 54 16577 3 . PHE 55 55 16577 3 . GLN 56 56 16577 3 . ASN 57 57 16577 3 . ARG 58 58 16577 3 . ARG 59 59 16577 3 . VAL 60 60 16577 3 . LYS 61 61 16577 3 . GLU 62 62 16577 3 . LYS 63 63 16577 3 . LYS 64 64 16577 3 . VAL 65 65 16577 3 . ILE 66 66 16577 3 . ASN 67 67 16577 3 . LYS 68 68 16577 3 . LEU 69 69 16577 3 . LYS 70 70 16577 3 . THR 71 71 16577 3 . THR 72 72 16577 3 . SER 73 73 16577 3 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 16577 _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 $DNA_duplex_chain_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16577 1 2 2 $DNA_duplex_chain_2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16577 1 3 3 $Hoxa13_DNA_binding_domain . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16577 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 16577 _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 $DNA_duplex_chain_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . BL21(DE3) . . . . . . . . . . . . . . pET15b . . . . . . 16577 1 2 2 $DNA_duplex_chain_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . BL21(DE3) . . . . . . . . . . . . . . pET15b . . . . . . 16577 1 3 3 $Hoxa13_DNA_binding_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . BL21(DE3) . . . . . . . . . . . . . . pET15b . . . . . . 16577 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16577 _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 'DNA duplex, chain 1' 'natural abundance' . . 1 $DNA_duplex_chain_1 . . 0.5 . . mM . . . . 16577 1 2 'DNA duplex, chain 2' 'natural abundance' . . 2 $DNA_duplex_chain_2 . . 0.5 . . mM . . . . 16577 1 3 'Hoxa13 DNA binding domain' '[U-98% 13C; U-98% 15N]' . . 3 $Hoxa13_DNA_binding_domain . . 0.5 . . mM . . . . 16577 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16577 1 5 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 16577 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16577 _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 'DNA duplex, chain 1' 'natural abundance' . . 1 $DNA_duplex_chain_1 . . 0.5 . . mM . . . . 16577 2 2 'DNA duplex, chain 2' 'natural abundance' . . 2 $DNA_duplex_chain_2 . . 0.5 . . mM . . . . 16577 2 3 'Hoxa13 DNA binding domain' '[U-98% 13C; U-98% 15N]' . . 3 $Hoxa13_DNA_binding_domain . . 0.5 . . mM . . . . 16577 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16577 2 5 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 16577 2 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 16577 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.025 . M 16577 1 pH 6.0 . pH 16577 1 pressure 1 . atm 16577 1 temperature 310 . K 16577 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16577 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16577 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16577 1 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 16577 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16577 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 'spectrometer 1' Bruker Avance . 800 . . . 16577 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 16577 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16577 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16577 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16577 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16577 1 5 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16577 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16577 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16577 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 16577 _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 na indirect 0.25144953 . . . . . . . . . 16577 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16577 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 16577 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 16577 _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' . . . 16577 1 2 '3D CBCA(CO)NH' . . . 16577 1 3 '3D HNCO' . . . 16577 1 4 '3D HNCACB' . . . 16577 1 5 '3D HNCA' . . . 16577 1 6 '3D HBHA(CO)NH' . . . 16577 1 7 '3D 1H-15N NOESY' . . . 16577 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 . 3 3 3 3 HIS HA H 1 4.680 0.000 . 1 . . . . 3 H HA . 16577 1 2 . 3 3 3 3 HIS HB2 H 1 3.156 0.000 . 2 . . . . 3 H HB2 . 16577 1 3 . 3 3 3 3 HIS C C 13 174.771 0.000 . 1 . . . . 3 H C . 16577 1 4 . 3 3 3 3 HIS CA C 13 55.866 0.037 . 1 . . . . 3 H CA . 16577 1 5 . 3 3 3 3 HIS CB C 13 29.790 0.000 . 1 . . . . 3 H CB . 16577 1 6 . 3 3 4 4 MET H H 1 8.341 0.003 . 1 . . . . 4 M HN . 16577 1 7 . 3 3 4 4 MET C C 13 175.951 0.000 . 1 . . . . 4 M C . 16577 1 8 . 3 3 4 4 MET CA C 13 55.919 0.131 . 1 . . . . 4 M CA . 16577 1 9 . 3 3 4 4 MET CB C 13 32.670 0.231 . 1 . . . . 4 M CB . 16577 1 10 . 3 3 4 4 MET N N 15 121.938 0.033 . 1 . . . . 4 M N . 16577 1 11 . 3 3 5 5 LEU H H 1 8.300 0.003 . 1 . . . . 5 L HN . 16577 1 12 . 3 3 5 5 LEU HA H 1 4.329 0.000 . 1 . . . . 5 L HA . 16577 1 13 . 3 3 5 5 LEU HB2 H 1 1.595 0.000 . 2 . . . . 5 L HB2 . 16577 1 14 . 3 3 5 5 LEU C C 13 177.221 0.000 . 1 . . . . 5 L C . 16577 1 15 . 3 3 5 5 LEU CA C 13 55.453 0.159 . 1 . . . . 5 L CA . 16577 1 16 . 3 3 5 5 LEU CB C 13 42.083 0.256 . 1 . . . . 5 L CB . 16577 1 17 . 3 3 5 5 LEU N N 15 123.735 0.031 . 1 . . . . 5 L N . 16577 1 18 . 3 3 6 6 GLU H H 1 8.306 0.004 . 1 . . . . 6 E HN . 16577 1 19 . 3 3 6 6 GLU HA H 1 4.274 0.000 . 1 . . . . 6 E HA . 16577 1 20 . 3 3 6 6 GLU HB2 H 1 2.275 0.000 . 2 . . . . 6 E HB2 . 16577 1 21 . 3 3 6 6 GLU HB3 H 1 1.997 0.000 . 2 . . . . 6 E HB3 . 16577 1 22 . 3 3 6 6 GLU C C 13 176.841 0.000 . 1 . . . . 6 E C . 16577 1 23 . 3 3 6 6 GLU CA C 13 56.832 0.110 . 1 . . . . 6 E CA . 16577 1 24 . 3 3 6 6 GLU CB C 13 30.142 0.279 . 1 . . . . 6 E CB . 16577 1 25 . 3 3 6 6 GLU N N 15 121.823 0.161 . 1 . . . . 6 E N . 16577 1 26 . 3 3 7 7 GLY H H 1 8.369 0.005 . 1 . . . . 7 G HN . 16577 1 27 . 3 3 7 7 GLY HA2 H 1 3.934 0.014 . 2 . . . . 7 G HA . 16577 1 28 . 3 3 7 7 GLY HA3 H 1 3.934 0.014 . 2 . . . . 7 G HA . 16577 1 29 . 3 3 7 7 GLY C C 13 173.812 0.000 . 1 . . . . 7 G C . 16577 1 30 . 3 3 7 7 GLY CA C 13 45.331 0.049 . 1 . . . . 7 G CA . 16577 1 31 . 3 3 7 7 GLY N N 15 110.256 0.133 . 1 . . . . 7 G N . 16577 1 32 . 3 3 8 8 ARG H H 1 7.927 0.004 . 1 . . . . 8 R HN . 16577 1 33 . 3 3 8 8 ARG HA H 1 4.308 0.000 . 1 . . . . 8 R HA . 16577 1 34 . 3 3 8 8 ARG HB2 H 1 1.737 0.000 . 2 . . . . 8 R HB2 . 16577 1 35 . 3 3 8 8 ARG C C 13 176.029 0.000 . 1 . . . . 8 R C . 16577 1 36 . 3 3 8 8 ARG CA C 13 55.813 0.011 . 1 . . . . 8 R CA . 16577 1 37 . 3 3 8 8 ARG CB C 13 31.287 0.041 . 1 . . . . 8 R CB . 16577 1 38 . 3 3 8 8 ARG N N 15 120.802 0.092 . 1 . . . . 8 R N . 16577 1 39 . 3 3 9 9 LYS H H 1 8.630 0.002 . 1 . . . . 9 K HN . 16577 1 40 . 3 3 9 9 LYS C C 13 176.070 0.000 . 1 . . . . 9 K C . 16577 1 41 . 3 3 9 9 LYS CA C 13 56.041 0.108 . 1 . . . . 9 K CA . 16577 1 42 . 3 3 9 9 LYS CB C 13 33.330 0.206 . 1 . . . . 9 K CB . 16577 1 43 . 3 3 9 9 LYS N N 15 125.308 0.030 . 1 . . . . 9 K N . 16577 1 44 . 3 3 10 10 LYS H H 1 8.334 0.002 . 1 . . . . 10 K HN . 16577 1 45 . 3 3 10 10 LYS C C 13 176.442 0.000 . 1 . . . . 10 K C . 16577 1 46 . 3 3 10 10 LYS CA C 13 56.245 0.074 . 1 . . . . 10 K CA . 16577 1 47 . 3 3 10 10 LYS CB C 13 33.028 0.305 . 1 . . . . 10 K CB . 16577 1 48 . 3 3 10 10 LYS N N 15 124.642 0.050 . 1 . . . . 10 K N . 16577 1 49 . 3 3 11 11 ARG H H 1 8.278 0.003 . 1 . . . . 11 R HN . 16577 1 50 . 3 3 11 11 ARG C C 13 173.231 0.000 . 1 . . . . 11 R C . 16577 1 51 . 3 3 11 11 ARG CA C 13 56.085 0.110 . 1 . . . . 11 R CA . 16577 1 52 . 3 3 11 11 ARG CB C 13 30.613 0.081 . 1 . . . . 11 R CB . 16577 1 53 . 3 3 11 11 ARG N N 15 121.241 0.040 . 1 . . . . 11 R N . 16577 1 54 . 3 3 12 12 VAL H H 1 7.433 0.012 . 1 . . . . 12 V HN . 16577 1 55 . 3 3 12 12 VAL CA C 13 58.721 0.173 . 1 . . . . 12 V CA . 16577 1 56 . 3 3 12 12 VAL CB C 13 34.047 0.000 . 1 . . . . 12 V CB . 16577 1 57 . 3 3 12 12 VAL N N 15 121.652 0.040 . 1 . . . . 12 V N . 16577 1 58 . 3 3 13 13 PRO C C 13 177.109 0.000 . 1 . . . . 13 P C . 16577 1 59 . 3 3 13 13 PRO CA C 13 61.750 0.090 . 1 . . . . 13 P CA . 16577 1 60 . 3 3 13 13 PRO CB C 13 32.344 0.000 . 1 . . . . 13 P CB . 16577 1 61 . 3 3 14 14 TYR H H 1 9.806 0.003 . 1 . . . . 14 Y HN . 16577 1 62 . 3 3 14 14 TYR HD1 H 1 6.961 0.001 . 3 . . . . 14 Y HD1 . 16577 1 63 . 3 3 14 14 TYR C C 13 177.306 0.000 . 1 . . . . 14 Y C . 16577 1 64 . 3 3 14 14 TYR CA C 13 53.802 0.048 . 1 . . . . 14 Y CA . 16577 1 65 . 3 3 14 14 TYR CB C 13 34.467 0.000 . 1 . . . . 14 Y CB . 16577 1 66 . 3 3 14 14 TYR N N 15 126.633 0.039 . 1 . . . . 14 Y N . 16577 1 67 . 3 3 15 15 THR H H 1 9.123 0.008 . 1 . . . . 15 T HN . 16577 1 68 . 3 3 15 15 THR C C 13 175.626 0.000 . 1 . . . . 15 T C . 16577 1 69 . 3 3 15 15 THR CA C 13 60.871 0.067 . 1 . . . . 15 T CA . 16577 1 70 . 3 3 15 15 THR CB C 13 70.819 0.055 . 1 . . . . 15 T CB . 16577 1 71 . 3 3 15 15 THR N N 15 112.568 0.098 . 1 . . . . 15 T N . 16577 1 72 . 3 3 16 16 LYS H H 1 8.833 0.008 . 1 . . . . 16 K HN . 16577 1 73 . 3 3 16 16 LYS HA H 1 4.039 0.000 . 1 . . . . 16 K HA . 16577 1 74 . 3 3 16 16 LYS C C 13 179.619 0.000 . 1 . . . . 16 K C . 16577 1 75 . 3 3 16 16 LYS CA C 13 59.761 0.146 . 1 . . . . 16 K CA . 16577 1 76 . 3 3 16 16 LYS CB C 13 31.518 0.260 . 1 . . . . 16 K CB . 16577 1 77 . 3 3 16 16 LYS N N 15 119.593 0.036 . 1 . . . . 16 K N . 16577 1 78 . 3 3 17 17 VAL H H 1 7.633 0.006 . 1 . . . . 17 V HN . 16577 1 79 . 3 3 17 17 VAL HA H 1 3.778 0.007 . 1 . . . . 17 V HA . 16577 1 80 . 3 3 17 17 VAL HB H 1 1.963 0.000 . 1 . . . . 17 V HB . 16577 1 81 . 3 3 17 17 VAL C C 13 178.514 0.000 . 1 . . . . 17 V C . 16577 1 82 . 3 3 17 17 VAL CA C 13 65.817 0.077 . 1 . . . . 17 V CA . 16577 1 83 . 3 3 17 17 VAL CB C 13 31.634 0.425 . 1 . . . . 17 V CB . 16577 1 84 . 3 3 17 17 VAL N N 15 117.079 0.121 . 1 . . . . 17 V N . 16577 1 85 . 3 3 18 18 GLN H H 1 7.460 0.008 . 1 . . . . 18 Q HN . 16577 1 86 . 3 3 18 18 GLN C C 13 177.806 0.000 . 1 . . . . 18 Q C . 16577 1 87 . 3 3 18 18 GLN CA C 13 59.645 0.115 . 1 . . . . 18 Q CA . 16577 1 88 . 3 3 18 18 GLN CB C 13 28.431 0.351 . 1 . . . . 18 Q CB . 16577 1 89 . 3 3 18 18 GLN N N 15 121.165 0.033 . 1 . . . . 18 Q N . 16577 1 90 . 3 3 19 19 LEU H H 1 8.557 0.005 . 1 . . . . 19 L HN . 16577 1 91 . 3 3 19 19 LEU C C 13 178.555 0.000 . 1 . . . . 19 L C . 16577 1 92 . 3 3 19 19 LEU CA C 13 57.644 0.011 . 1 . . . . 19 L CA . 16577 1 93 . 3 3 19 19 LEU CB C 13 41.781 0.000 . 1 . . . . 19 L CB . 16577 1 94 . 3 3 19 19 LEU N N 15 117.135 0.085 . 1 . . . . 19 L N . 16577 1 95 . 3 3 20 20 LYS H H 1 8.061 0.006 . 1 . . . . 20 K HN . 16577 1 96 . 3 3 20 20 LYS C C 13 179.405 0.000 . 1 . . . . 20 K C . 16577 1 97 . 3 3 20 20 LYS CA C 13 59.635 0.048 . 1 . . . . 20 K CA . 16577 1 98 . 3 3 20 20 LYS CB C 13 32.046 0.375 . 1 . . . . 20 K CB . 16577 1 99 . 3 3 20 20 LYS N N 15 118.807 0.052 . 1 . . . . 20 K N . 16577 1 100 . 3 3 21 21 GLU H H 1 7.011 0.009 . 1 . . . . 21 E HN . 16577 1 101 . 3 3 21 21 GLU HA H 1 4.150 0.000 . 1 . . . . 21 E HA . 16577 1 102 . 3 3 21 21 GLU C C 13 178.465 0.000 . 1 . . . . 21 E C . 16577 1 103 . 3 3 21 21 GLU CA C 13 58.456 0.092 . 1 . . . . 21 E CA . 16577 1 104 . 3 3 21 21 GLU CB C 13 28.966 0.091 . 1 . . . . 21 E CB . 16577 1 105 . 3 3 21 21 GLU N N 15 118.492 0.115 . 1 . . . . 21 E N . 16577 1 106 . 3 3 22 22 LEU H H 1 7.522 0.010 . 1 . . . . 22 L HN . 16577 1 107 . 3 3 22 22 LEU HA H 1 3.804 0.000 . 1 . . . . 22 L HA . 16577 1 108 . 3 3 22 22 LEU HB2 H 1 -1.015 0.001 . 2 . . . . 22 L HB2 . 16577 1 109 . 3 3 22 22 LEU HD21 H 1 -0.294 0.006 . 2 . . . . 22 L HD2 . 16577 1 110 . 3 3 22 22 LEU HD22 H 1 -0.294 0.006 . 2 . . . . 22 L HD2 . 16577 1 111 . 3 3 22 22 LEU HD23 H 1 -0.294 0.006 . 2 . . . . 22 L HD2 . 16577 1 112 . 3 3 22 22 LEU C C 13 177.941 0.000 . 1 . . . . 22 L C . 16577 1 113 . 3 3 22 22 LEU CA C 13 58.557 0.104 . 1 . . . . 22 L CA . 16577 1 114 . 3 3 22 22 LEU CB C 13 37.384 0.000 . 1 . . . . 22 L CB . 16577 1 115 . 3 3 22 22 LEU CD2 C 13 23.518 0.007 . 2 . . . . 22 L CD2 . 16577 1 116 . 3 3 22 22 LEU N N 15 121.133 0.039 . 1 . . . . 22 L N . 16577 1 117 . 3 3 23 23 GLU H H 1 8.556 0.005 . 1 . . . . 23 E HN . 16577 1 118 . 3 3 23 23 GLU C C 13 180.273 0.000 . 1 . . . . 23 E C . 16577 1 119 . 3 3 23 23 GLU CA C 13 58.698 0.182 . 1 . . . . 23 E CA . 16577 1 120 . 3 3 23 23 GLU CB C 13 28.606 0.000 . 1 . . . . 23 E CB . 16577 1 121 . 3 3 23 23 GLU N N 15 116.855 0.060 . 1 . . . . 23 E N . 16577 1 122 . 3 3 24 24 ARG H H 1 7.827 0.007 . 1 . . . . 24 R HN . 16577 1 123 . 3 3 24 24 ARG C C 13 179.315 0.000 . 1 . . . . 24 R C . 16577 1 124 . 3 3 24 24 ARG CA C 13 59.522 0.193 . 1 . . . . 24 R CA . 16577 1 125 . 3 3 24 24 ARG CB C 13 28.889 0.000 . 1 . . . . 24 R CB . 16577 1 126 . 3 3 24 24 ARG N N 15 121.241 0.036 . 1 . . . . 24 R N . 16577 1 127 . 3 3 25 25 GLU H H 1 7.760 0.006 . 1 . . . . 25 E HN . 16577 1 128 . 3 3 25 25 GLU C C 13 179.073 0.000 . 1 . . . . 25 E C . 16577 1 129 . 3 3 25 25 GLU CA C 13 58.878 0.107 . 1 . . . . 25 E CA . 16577 1 130 . 3 3 25 25 GLU CB C 13 28.987 0.164 . 1 . . . . 25 E CB . 16577 1 131 . 3 3 25 25 GLU N N 15 119.576 0.080 . 1 . . . . 25 E N . 16577 1 132 . 3 3 26 26 TYR H H 1 8.960 0.004 . 1 . . . . 26 Y HN . 16577 1 133 . 3 3 26 26 TYR C C 13 175.945 0.000 . 1 . . . . 26 Y C . 16577 1 134 . 3 3 26 26 TYR CA C 13 61.396 0.074 . 1 . . . . 26 Y CA . 16577 1 135 . 3 3 26 26 TYR CB C 13 37.821 0.347 . 1 . . . . 26 Y CB . 16577 1 136 . 3 3 26 26 TYR N N 15 123.893 0.054 . 1 . . . . 26 Y N . 16577 1 137 . 3 3 27 27 ALA H H 1 7.811 0.006 . 1 . . . . 27 A HN . 16577 1 138 . 3 3 27 27 ALA HA H 1 4.046 0.018 . 1 . . . . 27 A HA . 16577 1 139 . 3 3 27 27 ALA HB1 H 1 1.531 0.007 . 1 . . . . 27 A HB . 16577 1 140 . 3 3 27 27 ALA HB2 H 1 1.531 0.007 . 1 . . . . 27 A HB . 16577 1 141 . 3 3 27 27 ALA HB3 H 1 1.531 0.007 . 1 . . . . 27 A HB . 16577 1 142 . 3 3 27 27 ALA C C 13 179.233 0.000 . 1 . . . . 27 A C . 16577 1 143 . 3 3 27 27 ALA CA C 13 53.931 0.208 . 1 . . . . 27 A CA . 16577 1 144 . 3 3 27 27 ALA CB C 13 17.867 0.472 . 1 . . . . 27 A CB . 16577 1 145 . 3 3 27 27 ALA N N 15 116.872 0.114 . 1 . . . . 27 A N . 16577 1 146 . 3 3 28 28 THR H H 1 7.564 0.007 . 1 . . . . 28 T HN . 16577 1 147 . 3 3 28 28 THR HA H 1 4.209 0.006 . 1 . . . . 28 T HA . 16577 1 148 . 3 3 28 28 THR HB H 1 4.427 0.000 . 1 . . . . 28 T HB . 16577 1 149 . 3 3 28 28 THR HG21 H 1 1.324 0.000 . 1 . . . . 28 T HG2 . 16577 1 150 . 3 3 28 28 THR HG22 H 1 1.324 0.000 . 1 . . . . 28 T HG2 . 16577 1 151 . 3 3 28 28 THR HG23 H 1 1.324 0.000 . 1 . . . . 28 T HG2 . 16577 1 152 . 3 3 28 28 THR C C 13 174.532 0.000 . 1 . . . . 28 T C . 16577 1 153 . 3 3 28 28 THR CA C 13 64.340 0.092 . 1 . . . . 28 T CA . 16577 1 154 . 3 3 28 28 THR CB C 13 69.453 0.147 . 1 . . . . 28 T CB . 16577 1 155 . 3 3 28 28 THR N N 15 112.470 0.178 . 1 . . . . 28 T N . 16577 1 156 . 3 3 29 29 ASN H H 1 8.078 0.006 . 1 . . . . 29 N HN . 16577 1 157 . 3 3 29 29 ASN C C 13 173.115 0.000 . 1 . . . . 29 N C . 16577 1 158 . 3 3 29 29 ASN CA C 13 54.045 0.122 . 1 . . . . 29 N CA . 16577 1 159 . 3 3 29 29 ASN CB C 13 40.669 0.111 . 1 . . . . 29 N CB . 16577 1 160 . 3 3 29 29 ASN N N 15 120.852 0.049 . 1 . . . . 29 N N . 16577 1 161 . 3 3 30 30 LYS H H 1 8.056 0.006 . 1 . . . . 30 K HN . 16577 1 162 . 3 3 30 30 LYS C C 13 174.401 0.000 . 1 . . . . 30 K C . 16577 1 163 . 3 3 30 30 LYS CA C 13 57.412 0.065 . 1 . . . . 30 K CA . 16577 1 164 . 3 3 30 30 LYS CB C 13 32.411 0.214 . 1 . . . . 30 K CB . 16577 1 165 . 3 3 30 30 LYS N N 15 121.925 0.074 . 1 . . . . 30 K N . 16577 1 166 . 3 3 31 31 PHE H H 1 7.820 0.008 . 1 . . . . 31 F HN . 16577 1 167 . 3 3 31 31 PHE HA H 1 4.656 0.000 . 1 . . . . 31 F HA . 16577 1 168 . 3 3 31 31 PHE C C 13 175.026 0.000 . 1 . . . . 31 F C . 16577 1 169 . 3 3 31 31 PHE CA C 13 56.453 0.074 . 1 . . . . 31 F CA . 16577 1 170 . 3 3 31 31 PHE CB C 13 40.539 0.156 . 1 . . . . 31 F CB . 16577 1 171 . 3 3 31 31 PHE N N 15 116.093 0.069 . 1 . . . . 31 F N . 16577 1 172 . 3 3 32 32 ILE H H 1 7.735 0.010 . 1 . . . . 32 I HN . 16577 1 173 . 3 3 32 32 ILE C C 13 175.021 0.000 . 1 . . . . 32 I C . 16577 1 174 . 3 3 32 32 ILE CA C 13 58.530 0.052 . 1 . . . . 32 I CA . 16577 1 175 . 3 3 32 32 ILE CB C 13 40.186 0.230 . 1 . . . . 32 I CB . 16577 1 176 . 3 3 32 32 ILE N N 15 119.334 0.128 . 1 . . . . 32 I N . 16577 1 177 . 3 3 33 33 THR H H 1 7.113 0.038 . 1 . . . . 33 T HN . 16577 1 178 . 3 3 33 33 THR HA H 1 4.446 0.000 . 1 . . . . 33 T HA . 16577 1 179 . 3 3 33 33 THR HB H 1 4.663 0.008 . 1 . . . . 33 T HB . 16577 1 180 . 3 3 33 33 THR HG21 H 1 1.330 0.000 . 1 . . . . 33 T HG2 . 16577 1 181 . 3 3 33 33 THR HG22 H 1 1.330 0.000 . 1 . . . . 33 T HG2 . 16577 1 182 . 3 3 33 33 THR HG23 H 1 1.330 0.000 . 1 . . . . 33 T HG2 . 16577 1 183 . 3 3 33 33 THR C C 13 175.740 0.000 . 1 . . . . 33 T C . 16577 1 184 . 3 3 33 33 THR CA C 13 60.058 0.180 . 1 . . . . 33 T CA . 16577 1 185 . 3 3 33 33 THR CB C 13 71.360 0.105 . 1 . . . . 33 T CB . 16577 1 186 . 3 3 33 33 THR N N 15 116.312 0.070 . 1 . . . . 33 T N . 16577 1 187 . 3 3 34 34 LYS H H 1 9.554 0.010 . 1 . . . . 34 K HN . 16577 1 188 . 3 3 34 34 LYS C C 13 178.016 0.000 . 1 . . . . 34 K C . 16577 1 189 . 3 3 34 34 LYS CA C 13 60.448 0.125 . 1 . . . . 34 K CA . 16577 1 190 . 3 3 34 34 LYS CB C 13 32.509 0.000 . 1 . . . . 34 K CB . 16577 1 191 . 3 3 34 34 LYS N N 15 122.624 0.039 . 1 . . . . 34 K N . 16577 1 192 . 3 3 35 35 ASP H H 1 8.608 0.008 . 1 . . . . 35 D HN . 16577 1 193 . 3 3 35 35 ASP HA H 1 4.379 0.000 . 1 . . . . 35 D HA . 16577 1 194 . 3 3 35 35 ASP C C 13 178.945 0.000 . 1 . . . . 35 D C . 16577 1 195 . 3 3 35 35 ASP CA C 13 57.501 0.120 . 1 . . . . 35 D CA . 16577 1 196 . 3 3 35 35 ASP CB C 13 40.596 0.043 . 1 . . . . 35 D CB . 16577 1 197 . 3 3 35 35 ASP N N 15 118.347 0.128 . 1 . . . . 35 D N . 16577 1 198 . 3 3 36 36 LYS H H 1 7.355 0.007 . 1 . . . . 36 K HN . 16577 1 199 . 3 3 36 36 LYS C C 13 178.112 0.000 . 1 . . . . 36 K C . 16577 1 200 . 3 3 36 36 LYS CA C 13 58.476 0.053 . 1 . . . . 36 K CA . 16577 1 201 . 3 3 36 36 LYS CB C 13 32.335 0.316 . 1 . . . . 36 K CB . 16577 1 202 . 3 3 36 36 LYS N N 15 120.005 0.058 . 1 . . . . 36 K N . 16577 1 203 . 3 3 37 37 ARG H H 1 8.873 0.005 . 1 . . . . 37 R HN . 16577 1 204 . 3 3 37 37 ARG C C 13 177.881 0.000 . 1 . . . . 37 R C . 16577 1 205 . 3 3 37 37 ARG CA C 13 59.904 0.120 . 1 . . . . 37 R CA . 16577 1 206 . 3 3 37 37 ARG CB C 13 30.286 0.000 . 1 . . . . 37 R CB . 16577 1 207 . 3 3 37 37 ARG N N 15 120.990 0.058 . 1 . . . . 37 R N . 16577 1 208 . 3 3 38 38 ARG H H 1 7.848 0.007 . 1 . . . . 38 R HN . 16577 1 209 . 3 3 38 38 ARG C C 13 178.720 0.000 . 1 . . . . 38 R C . 16577 1 210 . 3 3 38 38 ARG CA C 13 59.951 0.137 . 1 . . . . 38 R CA . 16577 1 211 . 3 3 38 38 ARG CB C 13 29.700 0.212 . 1 . . . . 38 R CB . 16577 1 212 . 3 3 38 38 ARG N N 15 119.018 0.050 . 1 . . . . 38 R N . 16577 1 213 . 3 3 39 39 ARG H H 1 7.467 0.007 . 1 . . . . 39 R HN . 16577 1 214 . 3 3 39 39 ARG HA H 1 4.157 0.000 . 1 . . . . 39 R HA . 16577 1 215 . 3 3 39 39 ARG C C 13 178.907 0.000 . 1 . . . . 39 R C . 16577 1 216 . 3 3 39 39 ARG CA C 13 59.563 0.084 . 1 . . . . 39 R CA . 16577 1 217 . 3 3 39 39 ARG CB C 13 29.808 0.233 . 1 . . . . 39 R CB . 16577 1 218 . 3 3 39 39 ARG N N 15 120.576 0.140 . 1 . . . . 39 R N . 16577 1 219 . 3 3 40 40 ILE H H 1 8.717 0.006 . 1 . . . . 40 I HN . 16577 1 220 . 3 3 40 40 ILE C C 13 180.193 0.000 . 1 . . . . 40 I C . 16577 1 221 . 3 3 40 40 ILE CA C 13 64.185 0.039 . 1 . . . . 40 I CA . 16577 1 222 . 3 3 40 40 ILE CB C 13 37.260 0.000 . 1 . . . . 40 I CB . 16577 1 223 . 3 3 40 40 ILE N N 15 119.744 0.058 . 1 . . . . 40 I N . 16577 1 224 . 3 3 41 41 SER H H 1 8.402 0.005 . 1 . . . . 41 S HN . 16577 1 225 . 3 3 41 41 SER C C 13 176.218 0.000 . 1 . . . . 41 S C . 16577 1 226 . 3 3 41 41 SER CA C 13 61.134 0.326 . 1 . . . . 41 S CA . 16577 1 227 . 3 3 41 41 SER CB C 13 63.836 0.369 . 1 . . . . 41 S CB . 16577 1 228 . 3 3 41 41 SER N N 15 119.683 0.104 . 1 . . . . 41 S N . 16577 1 229 . 3 3 42 42 ALA H H 1 7.711 0.008 . 1 . . . . 42 A HN . 16577 1 230 . 3 3 42 42 ALA HA H 1 4.217 0.006 . 1 . . . . 42 A HA . 16577 1 231 . 3 3 42 42 ALA HB1 H 1 1.573 0.021 . 1 . . . . 42 A HB . 16577 1 232 . 3 3 42 42 ALA HB2 H 1 1.573 0.021 . 1 . . . . 42 A HB . 16577 1 233 . 3 3 42 42 ALA HB3 H 1 1.573 0.021 . 1 . . . . 42 A HB . 16577 1 234 . 3 3 42 42 ALA C C 13 180.181 0.000 . 1 . . . . 42 A C . 16577 1 235 . 3 3 42 42 ALA CA C 13 54.927 0.096 . 1 . . . . 42 A CA . 16577 1 236 . 3 3 42 42 ALA CB C 13 18.054 0.186 . 1 . . . . 42 A CB . 16577 1 237 . 3 3 42 42 ALA N N 15 121.985 0.151 . 1 . . . . 42 A N . 16577 1 238 . 3 3 43 43 THR H H 1 7.988 0.005 . 1 . . . . 43 T HN . 16577 1 239 . 3 3 43 43 THR HA H 1 4.145 0.022 . 1 . . . . 43 T HA . 16577 1 240 . 3 3 43 43 THR C C 13 176.242 0.000 . 1 . . . . 43 T C . 16577 1 241 . 3 3 43 43 THR CA C 13 65.295 0.071 . 1 . . . . 43 T CA . 16577 1 242 . 3 3 43 43 THR CB C 13 69.381 0.152 . 1 . . . . 43 T CB . 16577 1 243 . 3 3 43 43 THR N N 15 111.449 0.125 . 1 . . . . 43 T N . 16577 1 244 . 3 3 44 44 THR H H 1 7.961 0.008 . 1 . . . . 44 T HN . 16577 1 245 . 3 3 44 44 THR HG21 H 1 1.238 0.000 . 1 . . . . 44 T HG2 . 16577 1 246 . 3 3 44 44 THR HG22 H 1 1.238 0.000 . 1 . . . . 44 T HG2 . 16577 1 247 . 3 3 44 44 THR HG23 H 1 1.238 0.000 . 1 . . . . 44 T HG2 . 16577 1 248 . 3 3 44 44 THR C C 13 175.813 0.000 . 1 . . . . 44 T C . 16577 1 249 . 3 3 44 44 THR CA C 13 63.033 0.074 . 1 . . . . 44 T CA . 16577 1 250 . 3 3 44 44 THR CB C 13 72.108 0.112 . 1 . . . . 44 T CB . 16577 1 251 . 3 3 44 44 THR N N 15 108.488 0.088 . 1 . . . . 44 T N . 16577 1 252 . 3 3 45 45 ASN H H 1 8.079 0.011 . 1 . . . . 45 N HN . 16577 1 253 . 3 3 45 45 ASN HA H 1 4.399 0.000 . 1 . . . . 45 N HA . 16577 1 254 . 3 3 45 45 ASN C C 13 174.218 0.000 . 1 . . . . 45 N C . 16577 1 255 . 3 3 45 45 ASN CA C 13 55.576 0.024 . 1 . . . . 45 N CA . 16577 1 256 . 3 3 45 45 ASN CB C 13 37.594 0.154 . 1 . . . . 45 N CB . 16577 1 257 . 3 3 45 45 ASN N N 15 117.396 0.129 . 1 . . . . 45 N N . 16577 1 258 . 3 3 46 46 LEU H H 1 7.506 0.009 . 1 . . . . 46 L HN . 16577 1 259 . 3 3 46 46 LEU HA H 1 4.507 0.000 . 1 . . . . 46 L HA . 16577 1 260 . 3 3 46 46 LEU C C 13 177.084 0.000 . 1 . . . . 46 L C . 16577 1 261 . 3 3 46 46 LEU CA C 13 53.667 0.097 . 1 . . . . 46 L CA . 16577 1 262 . 3 3 46 46 LEU CB C 13 43.743 0.201 . 1 . . . . 46 L CB . 16577 1 263 . 3 3 46 46 LEU N N 15 120.277 0.153 . 1 . . . . 46 L N . 16577 1 264 . 3 3 47 47 SER H H 1 9.578 0.028 . 1 . . . . 47 S HN . 16577 1 265 . 3 3 47 47 SER C C 13 175.184 0.000 . 1 . . . . 47 S C . 16577 1 266 . 3 3 47 47 SER CA C 13 57.553 0.137 . 1 . . . . 47 S CA . 16577 1 267 . 3 3 47 47 SER CB C 13 64.866 0.069 . 1 . . . . 47 S CB . 16577 1 268 . 3 3 47 47 SER N N 15 119.017 0.056 . 1 . . . . 47 S N . 16577 1 269 . 3 3 48 48 GLU H H 1 9.120 0.004 . 1 . . . . 48 E HN . 16577 1 270 . 3 3 48 48 GLU C C 13 178.729 0.000 . 1 . . . . 48 E C . 16577 1 271 . 3 3 48 48 GLU CA C 13 61.786 0.084 . 1 . . . . 48 E CA . 16577 1 272 . 3 3 48 48 GLU CB C 13 29.347 0.000 . 1 . . . . 48 E CB . 16577 1 273 . 3 3 48 48 GLU N N 15 121.225 0.054 . 1 . . . . 48 E N . 16577 1 274 . 3 3 49 49 ARG H H 1 8.337 0.011 . 1 . . . . 49 R HN . 16577 1 275 . 3 3 49 49 ARG C C 13 178.119 0.000 . 1 . . . . 49 R C . 16577 1 276 . 3 3 49 49 ARG CA C 13 59.083 0.055 . 1 . . . . 49 R CA . 16577 1 277 . 3 3 49 49 ARG CB C 13 29.007 0.000 . 1 . . . . 49 R CB . 16577 1 278 . 3 3 49 49 ARG N N 15 119.578 0.045 . 1 . . . . 49 R N . 16577 1 279 . 3 3 50 50 GLN H H 1 8.135 0.012 . 1 . . . . 50 Q HN . 16577 1 280 . 3 3 50 50 GLN C C 13 180.575 0.000 . 1 . . . . 50 Q C . 16577 1 281 . 3 3 50 50 GLN CA C 13 59.789 0.040 . 1 . . . . 50 Q CA . 16577 1 282 . 3 3 50 50 GLN CB C 13 29.465 0.000 . 1 . . . . 50 Q CB . 16577 1 283 . 3 3 50 50 GLN N N 15 118.823 0.041 . 1 . . . . 50 Q N . 16577 1 284 . 3 3 51 51 VAL H H 1 8.445 0.003 . 1 . . . . 51 V HN . 16577 1 285 . 3 3 51 51 VAL C C 13 177.370 0.000 . 1 . . . . 51 V C . 16577 1 286 . 3 3 51 51 VAL CA C 13 67.919 0.160 . 1 . . . . 51 V CA . 16577 1 287 . 3 3 51 51 VAL CB C 13 30.543 0.000 . 1 . . . . 51 V CB . 16577 1 288 . 3 3 51 51 VAL N N 15 121.699 0.042 . 1 . . . . 51 V N . 16577 1 289 . 3 3 52 52 THR H H 1 8.475 0.004 . 1 . . . . 52 T HN . 16577 1 290 . 3 3 52 52 THR C C 13 177.815 0.000 . 1 . . . . 52 T C . 16577 1 291 . 3 3 52 52 THR CA C 13 67.831 0.468 . 1 . . . . 52 T CA . 16577 1 292 . 3 3 52 52 THR CB C 13 69.778 0.000 . 1 . . . . 52 T CB . 16577 1 293 . 3 3 52 52 THR N N 15 118.611 0.059 . 1 . . . . 52 T N . 16577 1 294 . 3 3 53 53 ILE H H 1 8.704 0.006 . 1 . . . . 53 I HN . 16577 1 295 . 3 3 53 53 ILE HA H 1 3.676 0.000 . 1 . . . . 53 I HA . 16577 1 296 . 3 3 53 53 ILE C C 13 176.381 0.000 . 1 . . . . 53 I C . 16577 1 297 . 3 3 53 53 ILE CA C 13 64.049 0.019 . 1 . . . . 53 I CA . 16577 1 298 . 3 3 53 53 ILE CB C 13 37.605 0.162 . 1 . . . . 53 I CB . 16577 1 299 . 3 3 53 53 ILE N N 15 123.775 0.046 . 1 . . . . 53 I N . 16577 1 300 . 3 3 54 54 TRP H H 1 8.810 0.005 . 1 . . . . 54 W HN . 16577 1 301 . 3 3 54 54 TRP HD1 H 1 7.377 0.000 . 1 . . . . 54 W HD1 . 16577 1 302 . 3 3 54 54 TRP HE1 H 1 9.914 0.003 . 1 . . . . 54 W HE1 . 16577 1 303 . 3 3 54 54 TRP C C 13 179.796 0.000 . 1 . . . . 54 W C . 16577 1 304 . 3 3 54 54 TRP CA C 13 63.189 0.055 . 1 . . . . 54 W CA . 16577 1 305 . 3 3 54 54 TRP CB C 13 27.954 0.000 . 1 . . . . 54 W CB . 16577 1 306 . 3 3 54 54 TRP N N 15 123.464 0.064 . 1 . . . . 54 W N . 16577 1 307 . 3 3 54 54 TRP NE1 N 15 130.176 0.020 . 1 . . . . 54 W NE1 . 16577 1 308 . 3 3 55 55 PHE H H 1 8.629 0.007 . 1 . . . . 55 F HN . 16577 1 309 . 3 3 55 55 PHE C C 13 176.933 0.000 . 1 . . . . 55 F C . 16577 1 310 . 3 3 55 55 PHE CA C 13 63.642 0.099 . 1 . . . . 55 F CA . 16577 1 311 . 3 3 55 55 PHE CB C 13 38.711 0.000 . 1 . . . . 55 F CB . 16577 1 312 . 3 3 55 55 PHE N N 15 119.683 0.033 . 1 . . . . 55 F N . 16577 1 313 . 3 3 56 56 GLN H H 1 7.747 0.006 . 1 . . . . 56 Q HN . 16577 1 314 . 3 3 56 56 GLN C C 13 179.123 0.000 . 1 . . . . 56 Q C . 16577 1 315 . 3 3 56 56 GLN CA C 13 59.750 0.175 . 1 . . . . 56 Q CA . 16577 1 316 . 3 3 56 56 GLN CB C 13 28.349 0.000 . 1 . . . . 56 Q CB . 16577 1 317 . 3 3 56 56 GLN N N 15 119.364 0.089 . 1 . . . . 56 Q N . 16577 1 318 . 3 3 57 57 ASN H H 1 8.460 0.011 . 1 . . . . 57 N HN . 16577 1 319 . 3 3 57 57 ASN C C 13 177.874 0.000 . 1 . . . . 57 N C . 16577 1 320 . 3 3 57 57 ASN CA C 13 55.075 0.097 . 1 . . . . 57 N CA . 16577 1 321 . 3 3 57 57 ASN CB C 13 38.805 0.065 . 1 . . . . 57 N CB . 16577 1 322 . 3 3 57 57 ASN N N 15 117.795 0.047 . 1 . . . . 57 N N . 16577 1 323 . 3 3 58 58 ARG H H 1 8.628 0.007 . 1 . . . . 58 R HN . 16577 1 324 . 3 3 58 58 ARG HB2 H 1 -0.541 0.000 . 2 . . . . 58 R HB2 . 16577 1 325 . 3 3 58 58 ARG C C 13 178.956 0.000 . 1 . . . . 58 R C . 16577 1 326 . 3 3 58 58 ARG CA C 13 56.138 0.023 . 1 . . . . 58 R CA . 16577 1 327 . 3 3 58 58 ARG CB C 13 27.628 0.000 . 1 . . . . 58 R CB . 16577 1 328 . 3 3 58 58 ARG N N 15 128.105 0.094 . 1 . . . . 58 R N . 16577 1 329 . 3 3 59 59 ARG H H 1 7.692 0.010 . 1 . . . . 59 R HN . 16577 1 330 . 3 3 59 59 ARG C C 13 179.836 0.000 . 1 . . . . 59 R C . 16577 1 331 . 3 3 59 59 ARG CA C 13 60.060 0.199 . 1 . . . . 59 R CA . 16577 1 332 . 3 3 59 59 ARG CB C 13 30.247 0.000 . 1 . . . . 59 R CB . 16577 1 333 . 3 3 59 59 ARG N N 15 120.941 0.071 . 1 . . . . 59 R N . 16577 1 334 . 3 3 60 60 VAL H H 1 6.968 0.012 . 1 . . . . 60 V HN . 16577 1 335 . 3 3 60 60 VAL HA H 1 3.726 0.000 . 1 . . . . 60 V HA . 16577 1 336 . 3 3 60 60 VAL C C 13 178.198 0.000 . 1 . . . . 60 V C . 16577 1 337 . 3 3 60 60 VAL CA C 13 66.322 0.152 . 1 . . . . 60 V CA . 16577 1 338 . 3 3 60 60 VAL CB C 13 31.523 0.457 . 1 . . . . 60 V CB . 16577 1 339 . 3 3 60 60 VAL N N 15 121.156 0.175 . 1 . . . . 60 V N . 16577 1 340 . 3 3 61 61 LYS H H 1 7.463 0.011 . 1 . . . . 61 K HN . 16577 1 341 . 3 3 61 61 LYS C C 13 178.033 0.000 . 1 . . . . 61 K C . 16577 1 342 . 3 3 61 61 LYS CA C 13 59.591 0.061 . 1 . . . . 61 K CA . 16577 1 343 . 3 3 61 61 LYS CB C 13 32.163 0.258 . 1 . . . . 61 K CB . 16577 1 344 . 3 3 61 61 LYS N N 15 120.921 0.108 . 1 . . . . 61 K N . 16577 1 345 . 3 3 62 62 GLU H H 1 7.811 0.009 . 1 . . . . 62 E HN . 16577 1 346 . 3 3 62 62 GLU C C 13 177.804 0.000 . 1 . . . . 62 E C . 16577 1 347 . 3 3 62 62 GLU CA C 13 59.215 0.172 . 1 . . . . 62 E CA . 16577 1 348 . 3 3 62 62 GLU CB C 13 29.591 0.232 . 1 . . . . 62 E CB . 16577 1 349 . 3 3 62 62 GLU N N 15 118.057 0.141 . 1 . . . . 62 E N . 16577 1 350 . 3 3 63 63 LYS H H 1 7.632 0.005 . 1 . . . . 63 K HN . 16577 1 351 . 3 3 63 63 LYS HA H 1 4.004 0.000 . 1 . . . . 63 K HA . 16577 1 352 . 3 3 63 63 LYS HB2 H 1 2.038 0.000 . 2 . . . . 63 K HB2 . 16577 1 353 . 3 3 63 63 LYS C C 13 178.339 0.000 . 1 . . . . 63 K C . 16577 1 354 . 3 3 63 63 LYS CA C 13 59.154 0.018 . 1 . . . . 63 K CA . 16577 1 355 . 3 3 63 63 LYS CB C 13 31.734 0.325 . 1 . . . . 63 K CB . 16577 1 356 . 3 3 63 63 LYS N N 15 117.804 0.077 . 1 . . . . 63 K N . 16577 1 357 . 3 3 64 64 LYS H H 1 7.900 0.009 . 1 . . . . 64 K HN . 16577 1 358 . 3 3 64 64 LYS HA H 1 4.079 0.010 . 1 . . . . 64 K HA . 16577 1 359 . 3 3 64 64 LYS HB2 H 1 1.974 0.002 . 2 . . . . 64 K HB2 . 16577 1 360 . 3 3 64 64 LYS C C 13 178.968 0.000 . 1 . . . . 64 K C . 16577 1 361 . 3 3 64 64 LYS CA C 13 59.104 0.046 . 1 . . . . 64 K CA . 16577 1 362 . 3 3 64 64 LYS CB C 13 32.512 0.262 . 1 . . . . 64 K CB . 16577 1 363 . 3 3 64 64 LYS N N 15 119.621 0.056 . 1 . . . . 64 K N . 16577 1 364 . 3 3 65 65 VAL H H 1 8.035 0.008 . 1 . . . . 65 V HN . 16577 1 365 . 3 3 65 65 VAL HA H 1 3.800 0.003 . 1 . . . . 65 V HA . 16577 1 366 . 3 3 65 65 VAL HB H 1 2.261 0.030 . 1 . . . . 65 V HB . 16577 1 367 . 3 3 65 65 VAL C C 13 178.231 0.000 . 1 . . . . 65 V C . 16577 1 368 . 3 3 65 65 VAL CA C 13 65.452 0.079 . 1 . . . . 65 V CA . 16577 1 369 . 3 3 65 65 VAL CB C 13 31.776 0.305 . 1 . . . . 65 V CB . 16577 1 370 . 3 3 65 65 VAL N N 15 119.788 0.145 . 1 . . . . 65 V N . 16577 1 371 . 3 3 66 66 ILE H H 1 8.061 0.004 . 1 . . . . 66 I HN . 16577 1 372 . 3 3 66 66 ILE C C 13 177.970 0.000 . 1 . . . . 66 I C . 16577 1 373 . 3 3 66 66 ILE CA C 13 63.762 0.213 . 1 . . . . 66 I CA . 16577 1 374 . 3 3 66 66 ILE CB C 13 37.845 0.260 . 1 . . . . 66 I CB . 16577 1 375 . 3 3 66 66 ILE N N 15 120.928 0.045 . 1 . . . . 66 I N . 16577 1 376 . 3 3 67 67 ASN H H 1 8.108 0.004 . 1 . . . . 67 N HN . 16577 1 377 . 3 3 67 67 ASN HA H 1 4.589 0.000 . 1 . . . . 67 N HA . 16577 1 378 . 3 3 67 67 ASN HB2 H 1 2.873 0.000 . 2 . . . . 67 N HB2 . 16577 1 379 . 3 3 67 67 ASN C C 13 176.524 0.000 . 1 . . . . 67 N C . 16577 1 380 . 3 3 67 67 ASN CA C 13 54.822 0.053 . 1 . . . . 67 N CA . 16577 1 381 . 3 3 67 67 ASN CB C 13 38.589 0.050 . 1 . . . . 67 N CB . 16577 1 382 . 3 3 67 67 ASN N N 15 119.198 0.054 . 1 . . . . 67 N N . 16577 1 383 . 3 3 68 68 LYS H H 1 7.865 0.004 . 1 . . . . 68 K HN . 16577 1 384 . 3 3 68 68 LYS HA H 1 4.344 0.000 . 1 . . . . 68 K HA . 16577 1 385 . 3 3 68 68 LYS HB2 H 1 1.839 0.000 . 2 . . . . 68 K HB2 . 16577 1 386 . 3 3 68 68 LYS C C 13 177.406 0.000 . 1 . . . . 68 K C . 16577 1 387 . 3 3 68 68 LYS CA C 13 57.721 0.052 . 1 . . . . 68 K CA . 16577 1 388 . 3 3 68 68 LYS CB C 13 32.558 0.197 . 1 . . . . 68 K CB . 16577 1 389 . 3 3 68 68 LYS N N 15 121.078 0.185 . 1 . . . . 68 K N . 16577 1 390 . 3 3 69 69 LEU H H 1 7.915 0.005 . 1 . . . . 69 L HN . 16577 1 391 . 3 3 69 69 LEU C C 13 177.720 0.000 . 1 . . . . 69 L C . 16577 1 392 . 3 3 69 69 LEU CA C 13 55.827 0.044 . 1 . . . . 69 L CA . 16577 1 393 . 3 3 69 69 LEU CB C 13 42.050 0.221 . 1 . . . . 69 L CB . 16577 1 394 . 3 3 69 69 LEU N N 15 121.247 0.075 . 1 . . . . 69 L N . 16577 1 395 . 3 3 70 70 LYS H H 1 7.953 0.004 . 1 . . . . 70 K HN . 16577 1 396 . 3 3 70 70 LYS HA H 1 4.359 0.000 . 1 . . . . 70 K HA . 16577 1 397 . 3 3 70 70 LYS HB2 H 1 1.916 0.000 . 2 . . . . 70 K HB2 . 16577 1 398 . 3 3 70 70 LYS C C 13 176.888 0.000 . 1 . . . . 70 K C . 16577 1 399 . 3 3 70 70 LYS CA C 13 56.738 0.128 . 1 . . . . 70 K CA . 16577 1 400 . 3 3 70 70 LYS CB C 13 32.740 0.275 . 1 . . . . 70 K CB . 16577 1 401 . 3 3 70 70 LYS N N 15 120.974 0.049 . 1 . . . . 70 K N . 16577 1 402 . 3 3 71 71 THR H H 1 8.044 0.005 . 1 . . . . 71 T HN . 16577 1 403 . 3 3 71 71 THR HA H 1 4.417 0.045 . 1 . . . . 71 T HA . 16577 1 404 . 3 3 71 71 THR HG21 H 1 1.255 0.000 . 1 . . . . 71 T HG2 . 16577 1 405 . 3 3 71 71 THR HG22 H 1 1.255 0.000 . 1 . . . . 71 T HG2 . 16577 1 406 . 3 3 71 71 THR HG23 H 1 1.255 0.000 . 1 . . . . 71 T HG2 . 16577 1 407 . 3 3 71 71 THR C C 13 174.730 0.000 . 1 . . . . 71 T C . 16577 1 408 . 3 3 71 71 THR CA C 13 61.930 0.052 . 1 . . . . 71 T CA . 16577 1 409 . 3 3 71 71 THR CB C 13 69.852 0.032 . 1 . . . . 71 T CB . 16577 1 410 . 3 3 71 71 THR N N 15 114.488 0.145 . 1 . . . . 71 T N . 16577 1 411 . 3 3 72 72 THR H H 1 8.043 0.007 . 1 . . . . 72 T HN . 16577 1 412 . 3 3 72 72 THR HA H 1 4.465 0.000 . 1 . . . . 72 T HA . 16577 1 413 . 3 3 72 72 THR HG21 H 1 1.244 0.000 . 1 . . . . 72 T HG2 . 16577 1 414 . 3 3 72 72 THR HG22 H 1 1.244 0.000 . 1 . . . . 72 T HG2 . 16577 1 415 . 3 3 72 72 THR HG23 H 1 1.244 0.000 . 1 . . . . 72 T HG2 . 16577 1 416 . 3 3 72 72 THR C C 13 173.777 0.000 . 1 . . . . 72 T C . 16577 1 417 . 3 3 72 72 THR CA C 13 61.727 0.047 . 1 . . . . 72 T CA . 16577 1 418 . 3 3 72 72 THR CB C 13 70.015 0.042 . 1 . . . . 72 T CB . 16577 1 419 . 3 3 72 72 THR N N 15 115.923 0.153 . 1 . . . . 72 T N . 16577 1 420 . 3 3 73 73 SER H H 1 7.943 0.003 . 1 . . . . 73 S HN . 16577 1 421 . 3 3 73 73 SER CA C 13 60.277 0.251 . 1 . . . . 73 S CA . 16577 1 422 . 3 3 73 73 SER CB C 13 65.003 0.063 . 1 . . . . 73 S CB . 16577 1 423 . 3 3 73 73 SER N N 15 123.847 0.055 . 1 . . . . 73 S N . 16577 1 stop_ save_