data_5457 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5457 _Entry.Title ; Complete 1H Chemical Shift Assignment of a 24-residue Sin Interacting Domain of hMad1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-08 _Entry.Accession_date 2002-07-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hugo 'van Ingen' . . . 5457 2 Marco Tessari . . . 5457 3 Geerten Vuister . G.W. . 5457 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5457 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 169 5457 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 . . 2003-06-02 . update BMRB 'update of the relationship loop' 5457 2 . . 2003-01-15 . update author 'update of the system and chemical shifts' 5457 3 . . 2002-11-05 . original author 'original release' 5457 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4841 'PAH2 domain of mSin3B with Mad1-SID' 5457 BMRB 5808 'PAH2 domain of mSin3B with SID24 complex' 5457 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5457 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'A 3D doubly sensitivity enhanced X-filtered TOCSY-TOCSY experiment' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 2 _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 155 _Citation.Page_last 160 _Citation.Year 2002 _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 Hugo 'van Ingen' . . . 5457 1 2 Marco Tessari . . . 5457 1 3 Geerten Vuister . G.W. . 5457 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID MAD 5457 1 Sin 5457 1 'Interacting Domain' 5457 1 PAH 5457 1 Sin3 5457 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_PAH2_SID _Assembly.Sf_category assembly _Assembly.Sf_framecode PAH2_SID _Assembly.Entry_ID 5457 _Assembly.ID 1 _Assembly.Name 'complex of hMad1-Sin Interacting Domain (SID) and PAH2 domain of mSin3B' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 5457 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PAH2 domain of mSin3B' 2 $PAH2 . . . native . . . . . 5457 1 2 'SID domain of Mad1' 1 $SID . . . native . . . . . 5457 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1E91 . . . . . ; In this structure a minimal SID of 13 residues is used, we have have studied a 24-residue extended SID ; 5457 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'complex of hMad1-Sin Interacting Domain (SID) and PAH2 domain of mSin3B' system 5457 1 'PAH2, SID' abbreviation 5457 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcription factor' 5457 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SID _Entity.Sf_category entity _Entity.Sf_framecode SID _Entity.Entry_ID 5457 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Mad1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VRMNIQMLLEAADYLERRER EAEH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2973 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 4874 . mSin3B-PAH2 . . . . . 100.00 105 100.00 100.00 2.50e-69 . . . . 5457 1 2 no BMRB 6899 . PAH2 . . . . . 100.00 105 100.00 100.00 2.50e-69 . . . . 5457 1 3 no PDB 1E91 . "Structure Of The Complex Of The Mad1-Sin3b Interaction Domains" . . . . . 80.95 85 100.00 100.00 3.07e-54 . . . . 5457 1 4 no PDB 1PD7 . "Extended Sid Of Mad1 Bound To The Pah2 Domain Of Msin3b" . . . . . 80.95 85 100.00 100.00 3.07e-54 . . . . 5457 1 5 no PDB 2F05 . "Solution Structure Of Free Pah2 Domain Of Msin3b" . . . . . 100.00 105 99.05 99.05 9.79e-69 . . . . 5457 1 6 no GB AAH51536 . "Sin3b protein, partial [Mus musculus]" . . . . . 100.00 190 99.05 99.05 3.20e-68 . . . . 5457 1 7 no GB EDL10815 . "transcriptional regulator, SIN3B (yeast), isoform CRA_c [Mus musculus]" . . . . . 100.00 893 99.05 99.05 2.94e-63 . . . . 5457 1 8 no GB EDL90863 . "rCG38713, isoform CRA_e [Rattus norvegicus]" . . . . . 100.00 231 98.10 98.10 1.55e-66 . . . . 5457 1 9 no GB EDL90864 . "rCG38713, isoform CRA_f [Rattus norvegicus]" . . . . . 100.00 841 98.10 98.10 1.31e-62 . . . . 5457 1 10 no REF XP_006751561 . "PREDICTED: paired amphipathic helix protein Sin3b-like [Leptonychotes weddellii]" . . . . . 82.86 342 98.85 98.85 3.37e-52 . . . . 5457 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Mad1 common 5457 1 'SID domain of Hs. Mad1' variant 5457 1 SID abbreviation 5457 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 5 VAL . 5457 1 2 6 ARG . 5457 1 3 7 MET . 5457 1 4 8 ASN . 5457 1 5 9 ILE . 5457 1 6 10 GLN . 5457 1 7 11 MET . 5457 1 8 12 LEU . 5457 1 9 13 LEU . 5457 1 10 14 GLU . 5457 1 11 15 ALA . 5457 1 12 16 ALA . 5457 1 13 17 ASP . 5457 1 14 18 TYR . 5457 1 15 19 LEU . 5457 1 16 20 GLU . 5457 1 17 21 ARG . 5457 1 18 22 ARG . 5457 1 19 23 GLU . 5457 1 20 24 ARG . 5457 1 21 25 GLU . 5457 1 22 26 ALA . 5457 1 23 27 GLU . 5457 1 24 28 HIS . 5457 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 . VAL 1 1 5457 1 . ARG 2 2 5457 1 . MET 3 3 5457 1 . ASN 4 4 5457 1 . ILE 5 5 5457 1 . GLN 6 6 5457 1 . MET 7 7 5457 1 . LEU 8 8 5457 1 . LEU 9 9 5457 1 . GLU 10 10 5457 1 . ALA 11 11 5457 1 . ALA 12 12 5457 1 . ASP 13 13 5457 1 . TYR 14 14 5457 1 . LEU 15 15 5457 1 . GLU 16 16 5457 1 . ARG 17 17 5457 1 . ARG 18 18 5457 1 . GLU 19 19 5457 1 . ARG 20 20 5457 1 . GLU 21 21 5457 1 . ALA 22 22 5457 1 . GLU 23 23 5457 1 . HIS 24 24 5457 1 stop_ save_ save_PAH2 _Entity.Sf_category entity _Entity.Sf_framecode PAH2 _Entity.Entry_ID 5457 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name mSin3B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ESDSVEFNNAISYVNKIKTR FLDHPEIYRSFLEILHTYQK EQLHTKGRPFRGMSEEEVFT EVANLFRGQEDLLSEFGQFL PEAKRSLFTGNGSAEMNSGQ KNEEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . GenBank EDL90864 . 'rCG38713, isoform CRA_f [Rattus norvegicus]' . . . . . 100.00 841 98.10 98.10 1.92e-54 . . . . 5457 2 . . GenBank EDL90863 . 'rCG38713, isoform CRA_e [Rattus norvegicus]' . . . . . 100.00 231 98.10 98.10 1.12e-53 . . . . 5457 2 . . GenBank EDL10815 . 'transcriptional regulator, SIN3B (yeast), isoform CRA_c [Mus musculus]' . . . . . 100.00 893 99.05 99.05 4.64e-55 . . . . 5457 2 . . GenBank AAH51536 . 'Sin3b protein [Mus musculus]' . . . . . 100.00 190 99.05 99.05 1.52e-54 . . . . 5457 2 . . PDB 2F05 . 'Solution Structure Of Free Pah2 Domain Of Msin3b' . . . . . 100.00 105 99.05 99.05 4.80e-54 . . . . 5457 2 . . PDB 1PD7 . 'Extended Sid Of Mad1 Bound To The Pah2 Domain Of Msin3b' . . . . . 80.00 85 100.00 100.00 4.32e-42 . . . . 5457 2 . . PDB 1E91 . 'Structure Of The Complex Of The Mad1-Sin3b Interaction Domains' . . . . . 80.00 85 100.00 100.00 4.32e-42 . . . . 5457 2 . . BMRB 6899 . 'PAH2 domain' . . . . . 100.00 105 100.00 100.00 1.69e-54 . . . . 5457 2 . . BMRB 5808 . 'PAH2 domain' . . . . . 100.00 105 100.00 100.00 1.69e-54 . . . . 5457 2 . . BMRB 4874 . 'mSin3B-PAH2 domain' . . . . . 100.00 105 100.00 100.00 1.69e-54 . . . . 5457 2 . . BMRB 4841 . 'mSin3B-PAH2 domain' . . . . . 100.00 105 100.00 100.00 1.69e-54 . . . . 5457 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID mSin3B common 5457 2 'PAH2 domain of Mm. mSin3B' variant 5457 2 PAH2 abbreviation 5457 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 . GLU . 5457 2 2 . SER . 5457 2 3 . ASP . 5457 2 4 . SER . 5457 2 5 . VAL . 5457 2 6 . GLU . 5457 2 7 . PHE . 5457 2 8 . ASN . 5457 2 9 . ASN . 5457 2 10 . ALA . 5457 2 11 . ILE . 5457 2 12 . SER . 5457 2 13 . TYR . 5457 2 14 . VAL . 5457 2 15 . ASN . 5457 2 16 . LYS . 5457 2 17 . ILE . 5457 2 18 . LYS . 5457 2 19 . THR . 5457 2 20 . ARG . 5457 2 21 . PHE . 5457 2 22 . LEU . 5457 2 23 . ASP . 5457 2 24 . HIS . 5457 2 25 . PRO . 5457 2 26 . GLU . 5457 2 27 . ILE . 5457 2 28 . TYR . 5457 2 29 . ARG . 5457 2 30 . SER . 5457 2 31 . PHE . 5457 2 32 . LEU . 5457 2 33 . GLU . 5457 2 34 . ILE . 5457 2 35 . LEU . 5457 2 36 . HIS . 5457 2 37 . THR . 5457 2 38 . TYR . 5457 2 39 . GLN . 5457 2 40 . LYS . 5457 2 41 . GLU . 5457 2 42 . GLN . 5457 2 43 . LEU . 5457 2 44 . HIS . 5457 2 45 . THR . 5457 2 46 . LYS . 5457 2 47 . GLY . 5457 2 48 . ARG . 5457 2 49 . PRO . 5457 2 50 . PHE . 5457 2 51 . ARG . 5457 2 52 . GLY . 5457 2 53 . MET . 5457 2 54 . SER . 5457 2 55 . GLU . 5457 2 56 . GLU . 5457 2 57 . GLU . 5457 2 58 . VAL . 5457 2 59 . PHE . 5457 2 60 . THR . 5457 2 61 . GLU . 5457 2 62 . VAL . 5457 2 63 . ALA . 5457 2 64 . ASN . 5457 2 65 . LEU . 5457 2 66 . PHE . 5457 2 67 . ARG . 5457 2 68 . GLY . 5457 2 69 . GLN . 5457 2 70 . GLU . 5457 2 71 . ASP . 5457 2 72 . LEU . 5457 2 73 . LEU . 5457 2 74 . SER . 5457 2 75 . GLU . 5457 2 76 . PHE . 5457 2 77 . GLY . 5457 2 78 . GLN . 5457 2 79 . PHE . 5457 2 80 . LEU . 5457 2 81 . PRO . 5457 2 82 . GLU . 5457 2 83 . ALA . 5457 2 84 . LYS . 5457 2 85 . ARG . 5457 2 86 . SER . 5457 2 87 . LEU . 5457 2 88 . PHE . 5457 2 89 . THR . 5457 2 90 . GLY . 5457 2 91 . ASN . 5457 2 92 . GLY . 5457 2 93 . SER . 5457 2 94 . ALA . 5457 2 95 . GLU . 5457 2 96 . MET . 5457 2 97 . ASN . 5457 2 98 . SER . 5457 2 99 . GLY . 5457 2 100 . GLN . 5457 2 101 . LYS . 5457 2 102 . ASN . 5457 2 103 . GLU . 5457 2 104 . GLU . 5457 2 105 . LYS . 5457 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 . GLU 1 1 5457 2 . SER 2 2 5457 2 . ASP 3 3 5457 2 . SER 4 4 5457 2 . VAL 5 5 5457 2 . GLU 6 6 5457 2 . PHE 7 7 5457 2 . ASN 8 8 5457 2 . ASN 9 9 5457 2 . ALA 10 10 5457 2 . ILE 11 11 5457 2 . SER 12 12 5457 2 . TYR 13 13 5457 2 . VAL 14 14 5457 2 . ASN 15 15 5457 2 . LYS 16 16 5457 2 . ILE 17 17 5457 2 . LYS 18 18 5457 2 . THR 19 19 5457 2 . ARG 20 20 5457 2 . PHE 21 21 5457 2 . LEU 22 22 5457 2 . ASP 23 23 5457 2 . HIS 24 24 5457 2 . PRO 25 25 5457 2 . GLU 26 26 5457 2 . ILE 27 27 5457 2 . TYR 28 28 5457 2 . ARG 29 29 5457 2 . SER 30 30 5457 2 . PHE 31 31 5457 2 . LEU 32 32 5457 2 . GLU 33 33 5457 2 . ILE 34 34 5457 2 . LEU 35 35 5457 2 . HIS 36 36 5457 2 . THR 37 37 5457 2 . TYR 38 38 5457 2 . GLN 39 39 5457 2 . LYS 40 40 5457 2 . GLU 41 41 5457 2 . GLN 42 42 5457 2 . LEU 43 43 5457 2 . HIS 44 44 5457 2 . THR 45 45 5457 2 . LYS 46 46 5457 2 . GLY 47 47 5457 2 . ARG 48 48 5457 2 . PRO 49 49 5457 2 . PHE 50 50 5457 2 . ARG 51 51 5457 2 . GLY 52 52 5457 2 . MET 53 53 5457 2 . SER 54 54 5457 2 . GLU 55 55 5457 2 . GLU 56 56 5457 2 . GLU 57 57 5457 2 . VAL 58 58 5457 2 . PHE 59 59 5457 2 . THR 60 60 5457 2 . GLU 61 61 5457 2 . VAL 62 62 5457 2 . ALA 63 63 5457 2 . ASN 64 64 5457 2 . LEU 65 65 5457 2 . PHE 66 66 5457 2 . ARG 67 67 5457 2 . GLY 68 68 5457 2 . GLN 69 69 5457 2 . GLU 70 70 5457 2 . ASP 71 71 5457 2 . LEU 72 72 5457 2 . LEU 73 73 5457 2 . SER 74 74 5457 2 . GLU 75 75 5457 2 . PHE 76 76 5457 2 . GLY 77 77 5457 2 . GLN 78 78 5457 2 . PHE 79 79 5457 2 . LEU 80 80 5457 2 . PRO 81 81 5457 2 . GLU 82 82 5457 2 . ALA 83 83 5457 2 . LYS 84 84 5457 2 . ARG 85 85 5457 2 . SER 86 86 5457 2 . LEU 87 87 5457 2 . PHE 88 88 5457 2 . THR 89 89 5457 2 . GLY 90 90 5457 2 . ASN 91 91 5457 2 . GLY 92 92 5457 2 . SER 93 93 5457 2 . ALA 94 94 5457 2 . GLU 95 95 5457 2 . MET 96 96 5457 2 . ASN 97 97 5457 2 . SER 98 98 5457 2 . GLY 99 99 5457 2 . GLN 100 100 5457 2 . LYS 101 101 5457 2 . ASN 102 102 5457 2 . GLU 103 103 5457 2 . GLU 104 104 5457 2 . LYS 105 105 5457 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 5457 _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 2 $PAH2 . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5457 1 2 1 $SID . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5457 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 5457 _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 2 $PAH2 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5457 1 2 1 $SID . 'solid phase synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5457 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5457 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The sample also contained trace amounts of sodiumazide and protease inhibitor' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Mad1 '[U-15N; U-13C]' . . 1 $SID . . 1.3 . . mM . . . . 5457 1 2 mSin3B . . . 2 $PAH2 . . 1.3 . . mM . . . . 5457 1 3 'potassium phosphate' . . . . . . . 50 . . mM . . . . 5457 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5457 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 0.1 n/a 5457 1 temperature 293 0.5 K 5457 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5457 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 5457 _Software.ID 2 _Software.Name Xeasy _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 5457 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 5457 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5457 _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 NMR_spectrometer1 Varian UnityInova . 600 . . . 5457 1 2 NMR_spectrometer2 Varian UnityPlus . 800 . . . 5457 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 5457 _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 'The use of a 3D TOCSY-TOCSY was required to solve high degree of overlap in' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5457 1 2 'the 2D TOCSY spectrum. The overlap is caused by the highly redundant amino' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5457 1 3 'acid composition of the C-terminal part of the SID' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5457 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5457 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5457 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5457 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5457 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 . 2 1 2 2 ARG H H 1 8.498 0.01 . 1 . . . . . . . . 5457 1 2 . 2 1 2 2 ARG HA H 1 4.373 0.01 . 1 . . . . . . . . 5457 1 3 . 2 1 2 2 ARG HB2 H 1 1.730 0.01 . 2 . . . . . . . . 5457 1 4 . 2 1 2 2 ARG HB3 H 1 1.800 0.01 . 2 . . . . . . . . 5457 1 5 . 2 1 2 2 ARG HG2 H 1 1.628 0.01 . 1 . . . . . . . . 5457 1 6 . 2 1 2 2 ARG HG3 H 1 1.628 0.01 . 1 . . . . . . . . 5457 1 7 . 2 1 2 2 ARG HD2 H 1 3.197 0.01 . 1 . . . . . . . . 5457 1 8 . 2 1 2 2 ARG HD3 H 1 3.197 0.01 . 1 . . . . . . . . 5457 1 9 . 2 1 2 2 ARG HE H 1 7.329 0.01 . 1 . . . . . . . . 5457 1 10 . 2 1 3 3 MET H H 1 8.495 0.01 . 1 . . . . . . . . 5457 1 11 . 2 1 3 3 MET HA H 1 4.497 0.01 . 1 . . . . . . . . 5457 1 12 . 2 1 3 3 MET HB2 H 1 1.754 0.01 . 2 . . . . . . . . 5457 1 13 . 2 1 3 3 MET HB3 H 1 1.803 0.01 . 2 . . . . . . . . 5457 1 14 . 2 1 3 3 MET HG2 H 1 2.322 0.01 . 2 . . . . . . . . 5457 1 15 . 2 1 3 3 MET HG3 H 1 2.439 0.01 . 2 . . . . . . . . 5457 1 16 . 2 1 4 4 ASN H H 1 7.375 0.01 . 1 . . . . . . . . 5457 1 17 . 2 1 4 4 ASN HA H 1 5.382 0.01 . 1 . . . . . . . . 5457 1 18 . 2 1 4 4 ASN HB2 H 1 2.983 0.01 . 2 . . . . . . . . 5457 1 19 . 2 1 4 4 ASN HB3 H 1 3.476 0.01 . 2 . . . . . . . . 5457 1 20 . 2 1 4 4 ASN HD21 H 1 7.625 0.01 . 2 . . . . . . . . 5457 1 21 . 2 1 4 4 ASN HD22 H 1 6.908 0.01 . 2 . . . . . . . . 5457 1 22 . 2 1 5 5 ILE H H 1 8.485 0.01 . 1 . . . . . . . . 5457 1 23 . 2 1 5 5 ILE HA H 1 3.745 0.01 . 1 . . . . . . . . 5457 1 24 . 2 1 5 5 ILE HB H 1 2.062 0.01 . 1 . . . . . . . . 5457 1 25 . 2 1 5 5 ILE HG21 H 1 0.974 0.01 . 1 . . . . . . . . 5457 1 26 . 2 1 5 5 ILE HG22 H 1 0.974 0.01 . 1 . . . . . . . . 5457 1 27 . 2 1 5 5 ILE HG23 H 1 0.974 0.01 . 1 . . . . . . . . 5457 1 28 . 2 1 5 5 ILE HG12 H 1 1.264 0.01 . 2 . . . . . . . . 5457 1 29 . 2 1 5 5 ILE HG13 H 1 1.645 0.01 . 2 . . . . . . . . 5457 1 30 . 2 1 5 5 ILE HD11 H 1 0.551 0.01 . 1 . . . . . . . . 5457 1 31 . 2 1 5 5 ILE HD12 H 1 0.551 0.01 . 1 . . . . . . . . 5457 1 32 . 2 1 5 5 ILE HD13 H 1 0.551 0.01 . 1 . . . . . . . . 5457 1 33 . 2 1 6 6 GLN H H 1 8.349 0.01 . 1 . . . . . . . . 5457 1 34 . 2 1 6 6 GLN HA H 1 3.926 0.01 . 1 . . . . . . . . 5457 1 35 . 2 1 6 6 GLN HB2 H 1 2.083 0.01 . 2 . . . . . . . . 5457 1 36 . 2 1 6 6 GLN HB3 H 1 2.196 0.01 . 2 . . . . . . . . 5457 1 37 . 2 1 6 6 GLN HG2 H 1 2.424 0.01 . 2 . . . . . . . . 5457 1 38 . 2 1 6 6 GLN HG3 H 1 2.395 0.01 . 2 . . . . . . . . 5457 1 39 . 2 1 6 6 GLN HE21 H 1 6.817 0.01 . 2 . . . . . . . . 5457 1 40 . 2 1 6 6 GLN HE22 H 1 7.832 0.01 . 2 . . . . . . . . 5457 1 41 . 2 1 7 7 MET H H 1 8.132 0.01 . 1 . . . . . . . . 5457 1 42 . 2 1 7 7 MET HA H 1 4.302 0.01 . 1 . . . . . . . . 5457 1 43 . 2 1 7 7 MET HB2 H 1 2.308 0.01 . 2 . . . . . . . . 5457 1 44 . 2 1 7 7 MET HB3 H 1 2.394 0.01 . 2 . . . . . . . . 5457 1 45 . 2 1 7 7 MET HG2 H 1 2.584 0.01 . 2 . . . . . . . . 5457 1 46 . 2 1 7 7 MET HG3 H 1 2.905 0.01 . 2 . . . . . . . . 5457 1 47 . 2 1 8 8 LEU H H 1 7.659 0.01 . 1 . . . . . . . . 5457 1 48 . 2 1 8 8 LEU HA H 1 3.928 0.01 . 1 . . . . . . . . 5457 1 49 . 2 1 8 8 LEU HB2 H 1 1.226 0.01 . 2 . . . . . . . . 5457 1 50 . 2 1 8 8 LEU HB3 H 1 2.110 0.01 . 2 . . . . . . . . 5457 1 51 . 2 1 8 8 LEU HG H 1 1.473 0.01 . 1 . . . . . . . . 5457 1 52 . 2 1 8 8 LEU HD11 H 1 0.278 0.01 . 2 . . . . . . . . 5457 1 53 . 2 1 8 8 LEU HD12 H 1 0.278 0.01 . 2 . . . . . . . . 5457 1 54 . 2 1 8 8 LEU HD13 H 1 0.278 0.01 . 2 . . . . . . . . 5457 1 55 . 2 1 8 8 LEU HD21 H 1 0.777 0.01 . 2 . . . . . . . . 5457 1 56 . 2 1 8 8 LEU HD22 H 1 0.777 0.01 . 2 . . . . . . . . 5457 1 57 . 2 1 8 8 LEU HD23 H 1 0.777 0.01 . 2 . . . . . . . . 5457 1 58 . 2 1 9 9 LEU H H 1 7.901 0.01 . 1 . . . . . . . . 5457 1 59 . 2 1 9 9 LEU HA H 1 3.951 0.01 . 1 . . . . . . . . 5457 1 60 . 2 1 9 9 LEU HB2 H 1 1.423 0.01 . 2 . . . . . . . . 5457 1 61 . 2 1 9 9 LEU HB3 H 1 1.985 0.01 . 2 . . . . . . . . 5457 1 62 . 2 1 9 9 LEU HG H 1 1.539 0.01 . 1 . . . . . . . . 5457 1 63 . 2 1 9 9 LEU HD11 H 1 0.456 0.01 . 2 . . . . . . . . 5457 1 64 . 2 1 9 9 LEU HD12 H 1 0.456 0.01 . 2 . . . . . . . . 5457 1 65 . 2 1 9 9 LEU HD13 H 1 0.456 0.01 . 2 . . . . . . . . 5457 1 66 . 2 1 9 9 LEU HD21 H 1 0.575 0.01 . 2 . . . . . . . . 5457 1 67 . 2 1 9 9 LEU HD22 H 1 0.575 0.01 . 2 . . . . . . . . 5457 1 68 . 2 1 9 9 LEU HD23 H 1 0.575 0.01 . 2 . . . . . . . . 5457 1 69 . 2 1 10 10 GLU H H 1 8.487 0.01 . 1 . . . . . . . . 5457 1 70 . 2 1 10 10 GLU HA H 1 4.238 0.01 . 1 . . . . . . . . 5457 1 71 . 2 1 10 10 GLU HB2 H 1 2.392 0.01 . 2 . . . . . . . . 5457 1 72 . 2 1 10 10 GLU HB3 H 1 2.247 0.01 . 2 . . . . . . . . 5457 1 73 . 2 1 10 10 GLU HG2 H 1 2.630 0.01 . 1 . . . . . . . . 5457 1 74 . 2 1 10 10 GLU HG3 H 1 2.630 0.01 . 1 . . . . . . . . 5457 1 75 . 2 1 11 11 ALA H H 1 8.826 0.01 . 1 . . . . . . . . 5457 1 76 . 2 1 11 11 ALA HA H 1 4.098 0.01 . 1 . . . . . . . . 5457 1 77 . 2 1 11 11 ALA HB1 H 1 1.287 0.01 . 1 . . . . . . . . 5457 1 78 . 2 1 11 11 ALA HB2 H 1 1.287 0.01 . 1 . . . . . . . . 5457 1 79 . 2 1 11 11 ALA HB3 H 1 1.287 0.01 . 1 . . . . . . . . 5457 1 80 . 2 1 12 12 ALA H H 1 8.556 0.01 . 1 . . . . . . . . 5457 1 81 . 2 1 12 12 ALA HA H 1 4.158 0.01 . 1 . . . . . . . . 5457 1 82 . 2 1 12 12 ALA HB1 H 1 1.654 0.01 . 1 . . . . . . . . 5457 1 83 . 2 1 12 12 ALA HB2 H 1 1.654 0.01 . 1 . . . . . . . . 5457 1 84 . 2 1 12 12 ALA HB3 H 1 1.654 0.01 . 1 . . . . . . . . 5457 1 85 . 2 1 13 13 ASP H H 1 8.184 0.01 . 1 . . . . . . . . 5457 1 86 . 2 1 13 13 ASP HA H 1 4.503 0.01 . 1 . . . . . . . . 5457 1 87 . 2 1 13 13 ASP HB2 H 1 2.804 0.01 . 2 . . . . . . . . 5457 1 88 . 2 1 13 13 ASP HB3 H 1 2.915 0.01 . 2 . . . . . . . . 5457 1 89 . 2 1 14 14 TYR H H 1 8.356 0.01 . 1 . . . . . . . . 5457 1 90 . 2 1 14 14 TYR HA H 1 4.153 0.01 . 1 . . . . . . . . 5457 1 91 . 2 1 14 14 TYR HB2 H 1 3.403 0.01 . 2 . . . . . . . . 5457 1 92 . 2 1 14 14 TYR HB3 H 1 3.538 0.01 . 2 . . . . . . . . 5457 1 93 . 2 1 14 14 TYR HD1 H 1 7.133 0.01 . 1 . . . . . . . . 5457 1 94 . 2 1 14 14 TYR HD2 H 1 7.133 0.01 . 1 . . . . . . . . 5457 1 95 . 2 1 14 14 TYR HE1 H 1 6.845 0.01 . 1 . . . . . . . . 5457 1 96 . 2 1 14 14 TYR HE2 H 1 6.845 0.01 . 1 . . . . . . . . 5457 1 97 . 2 1 15 15 LEU H H 1 8.469 0.01 . 1 . . . . . . . . 5457 1 98 . 2 1 15 15 LEU HA H 1 3.894 0.01 . 1 . . . . . . . . 5457 1 99 . 2 1 15 15 LEU HB2 H 1 1.970 0.01 . 1 . . . . . . . . 5457 1 100 . 2 1 15 15 LEU HB3 H 1 1.970 0.01 . 1 . . . . . . . . 5457 1 101 . 2 1 15 15 LEU HG H 1 1.581 0.01 . 1 . . . . . . . . 5457 1 102 . 2 1 15 15 LEU HD11 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 103 . 2 1 15 15 LEU HD12 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 104 . 2 1 15 15 LEU HD13 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 105 . 2 1 15 15 LEU HD21 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 106 . 2 1 15 15 LEU HD22 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 107 . 2 1 15 15 LEU HD23 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 108 . 2 1 16 16 GLU H H 1 7.984 0.01 . 1 . . . . . . . . 5457 1 109 . 2 1 16 16 GLU HA H 1 4.096 0.01 . 1 . . . . . . . . 5457 1 110 . 2 1 16 16 GLU HB2 H 1 2.201 0.01 . 1 . . . . . . . . 5457 1 111 . 2 1 16 16 GLU HB3 H 1 2.201 0.01 . 1 . . . . . . . . 5457 1 112 . 2 1 16 16 GLU HG2 H 1 2.378 0.01 . 1 . . . . . . . . 5457 1 113 . 2 1 16 16 GLU HG3 H 1 2.378 0.01 . 1 . . . . . . . . 5457 1 114 . 2 1 17 17 ARG H H 1 8.090 0.01 . 1 . . . . . . . . 5457 1 115 . 2 1 17 17 ARG HA H 1 3.954 0.01 . 1 . . . . . . . . 5457 1 116 . 2 1 17 17 ARG HB2 H 1 1.810 0.01 . 2 . . . . . . . . 5457 1 117 . 2 1 17 17 ARG HB3 H 1 1.852 0.01 . 2 . . . . . . . . 5457 1 118 . 2 1 17 17 ARG HG2 H 1 1.528 0.01 . 2 . . . . . . . . 5457 1 119 . 2 1 17 17 ARG HG3 H 1 1.755 0.01 . 2 . . . . . . . . 5457 1 120 . 2 1 17 17 ARG HD2 H 1 3.135 0.01 . 2 . . . . . . . . 5457 1 121 . 2 1 17 17 ARG HD3 H 1 3.202 0.01 . 2 . . . . . . . . 5457 1 122 . 2 1 17 17 ARG HE H 1 7.450 0.01 . 1 . . . . . . . . 5457 1 123 . 2 1 18 18 ARG H H 1 8.003 0.01 . 1 . . . . . . . . 5457 1 124 . 2 1 18 18 ARG HA H 1 3.966 0.01 . 1 . . . . . . . . 5457 1 125 . 2 1 18 18 ARG HB2 H 1 1.640 0.01 . 2 . . . . . . . . 5457 1 126 . 2 1 18 18 ARG HB3 H 1 1.774 0.01 . 2 . . . . . . . . 5457 1 127 . 2 1 18 18 ARG HG2 H 1 1.448 0.01 . 2 . . . . . . . . 5457 1 128 . 2 1 18 18 ARG HG3 H 1 1.482 0.01 . 2 . . . . . . . . 5457 1 129 . 2 1 18 18 ARG HD2 H 1 2.949 0.01 . 2 . . . . . . . . 5457 1 130 . 2 1 18 18 ARG HD3 H 1 3.033 0.01 . 2 . . . . . . . . 5457 1 131 . 2 1 18 18 ARG HE H 1 7.238 0.01 . 1 . . . . . . . . 5457 1 132 . 2 1 19 19 GLU H H 1 7.885 0.01 . 1 . . . . . . . . 5457 1 133 . 2 1 19 19 GLU HA H 1 4.066 0.01 . 1 . . . . . . . . 5457 1 134 . 2 1 19 19 GLU HB2 H 1 2.082 0.01 . 1 . . . . . . . . 5457 1 135 . 2 1 19 19 GLU HB3 H 1 2.082 0.01 . 1 . . . . . . . . 5457 1 136 . 2 1 19 19 GLU HG2 H 1 2.222 0.01 . 2 . . . . . . . . 5457 1 137 . 2 1 19 19 GLU HG3 H 1 2.363 0.01 . 2 . . . . . . . . 5457 1 138 . 2 1 20 20 ARG H H 1 7.929 0.01 . 1 . . . . . . . . 5457 1 139 . 2 1 20 20 ARG HA H 1 4.189 0.01 . 1 . . . . . . . . 5457 1 140 . 2 1 20 20 ARG HB2 H 1 1.900 0.01 . 1 . . . . . . . . 5457 1 141 . 2 1 20 20 ARG HB3 H 1 1.900 0.01 . 1 . . . . . . . . 5457 1 142 . 2 1 20 20 ARG HG2 H 1 1.689 0.01 . 2 . . . . . . . . 5457 1 143 . 2 1 20 20 ARG HG3 H 1 1.741 0.01 . 2 . . . . . . . . 5457 1 144 . 2 1 20 20 ARG HD2 H 1 3.195 0.01 . 1 . . . . . . . . 5457 1 145 . 2 1 20 20 ARG HD3 H 1 3.195 0.01 . 1 . . . . . . . . 5457 1 146 . 2 1 20 20 ARG HE H 1 7.439 0.01 . 1 . . . . . . . . 5457 1 147 . 2 1 21 21 GLU H H 1 8.056 0.01 . 1 . . . . . . . . 5457 1 148 . 2 1 21 21 GLU HA H 1 4.095 0.01 . 1 . . . . . . . . 5457 1 149 . 2 1 21 21 GLU HB2 H 1 2.010 0.01 . 1 . . . . . . . . 5457 1 150 . 2 1 21 21 GLU HB3 H 1 2.010 0.01 . 1 . . . . . . . . 5457 1 151 . 2 1 21 21 GLU HG2 H 1 2.251 0.01 . 2 . . . . . . . . 5457 1 152 . 2 1 21 21 GLU HG3 H 1 2.390 0.01 . 2 . . . . . . . . 5457 1 153 . 2 1 22 22 ALA H H 1 7.810 0.01 . 1 . . . . . . . . 5457 1 154 . 2 1 22 22 ALA HA H 1 4.198 0.01 . 1 . . . . . . . . 5457 1 155 . 2 1 22 22 ALA HB1 H 1 1.404 0.01 . 1 . . . . . . . . 5457 1 156 . 2 1 22 22 ALA HB2 H 1 1.404 0.01 . 1 . . . . . . . . 5457 1 157 . 2 1 22 22 ALA HB3 H 1 1.404 0.01 . 1 . . . . . . . . 5457 1 158 . 2 1 23 23 GLU H H 1 7.972 0.01 . 1 . . . . . . . . 5457 1 159 . 2 1 23 23 GLU HA H 1 4.118 0.01 . 1 . . . . . . . . 5457 1 160 . 2 1 23 23 GLU HB2 H 1 1.946 0.01 . 1 . . . . . . . . 5457 1 161 . 2 1 23 23 GLU HB3 H 1 1.946 0.01 . 1 . . . . . . . . 5457 1 162 . 2 1 23 23 GLU HG2 H 1 2.261 0.01 . 2 . . . . . . . . 5457 1 163 . 2 1 23 23 GLU HG3 H 1 2.139 0.01 . 2 . . . . . . . . 5457 1 164 . 2 1 24 24 HIS H H 1 8.181 0.01 . 1 . . . . . . . . 5457 1 165 . 2 1 24 24 HIS HA H 1 4.629 0.01 . 1 . . . . . . . . 5457 1 166 . 2 1 24 24 HIS HB2 H 1 3.132 0.01 . 2 . . . . . . . . 5457 1 167 . 2 1 24 24 HIS HB3 H 1 3.271 0.01 . 2 . . . . . . . . 5457 1 168 . 2 1 24 24 HIS HD2 H 1 7.215 0.01 . 3 . . . . . . . . 5457 1 169 . 2 1 24 24 HIS HE1 H 1 7.470 0.01 . 3 . . . . . . . . 5457 1 stop_ save_