data_18061 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18061 _Entry.Title ; NH chemical shift Assignments for AbpSH3 bound to mutant ArkA peptide (K(-3)V) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-13 _Entry.Accession_date 2011-11-13 _Entry.Last_release_date 2013-01-04 _Entry.Original_release_date 2013-01-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Elliott Stollar . J. . 18061 2 Julie Forman-Kay . D. . 18061 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Toronto' . 18061 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18061 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 60 18061 '1H chemical shifts' 60 18061 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 . . 2013-01-04 2011-11-13 original author . 18061 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18054 'monomer (free AbpSH3)' 18061 BMRB 18055 AbpSH3-ArkA 18061 BMRB 18056 AbpSH3-ArkB 18061 BMRB 18057 AbpSH3-ArkA_H(-6)A 18061 BMRB 18058 AbpSH3-ArkA_SI 18061 BMRB 18059 AbpSH3-ArkA_K(-3)A 18061 BMRB 18060 AbpSH3-ArkA_K(-3)R 18061 BMRB 18062 AbpSH3-ArkA_K(3)A 18061 BMRB 18063 AbpSH3-ArkA_L(-7)A 18061 BMRB 18064 AbpSH3-ArkA_L(-7)V 18061 BMRB 18065 AbpSH3-ArkA12 18061 BMRB 18066 AbpSH3-ArkA_P(-4)A 18061 BMRB 18067 AbpSH3-ArkA_P(2)A 18061 BMRB 18068 AbpSH3-ArkA_P(2)V 18061 BMRB 18069 AbpSH3-ArkA_P(0)A 18061 BMRB 18070 AbpSH3-ArkA_P(-1)A 18061 BMRB 18071 AbpSH3-Prk17 18061 BMRB 18072 AbpSH3-ArkA15_H(-6)A_K(-8)A 18061 BMRB 18073 AbpSH3-PRR 18061 BMRB 18074 AbpSH3-Scp12 18061 BMRB 18075 AbpSH3-Scp17 18061 BMRB 18076 AbpSH3-Sjl17 18061 BMRB 18077 AbpSH3-Srv12 18061 BMRB 18078 AbpSH3-Srv17 18061 stop_ save_ ############### # Citations # ############### save_Cite_1 _Citation.Sf_category citations _Citation.Sf_framecode Cite_1 _Citation.Entry_ID 18061 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23251481 _Citation.Full_citation . _Citation.Title 'Differential Dynamic Engagement within 24 SH3 Domain: Peptide Complexes Revealed by Co-Linear Chemical Shift Perturbation Analysis.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 7 _Citation.Journal_issue 12 _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 e51282 _Citation.Page_last e51282 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Elliott Stollar . J. . 18061 1 2 Hong Lin . . . 18061 1 3 Alan Davidson . R. . 18061 1 4 Julie Forman-Kay . D. . 18061 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'domain:peptide ensemble' 18061 1 'local binding' 18061 1 'Multi-state exchange' 18061 1 'peptide flexibility' 18061 1 'Protein dynamics' 18061 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18061 _Assembly.ID 1 _Assembly.Name AbpSH3-ArkA_K(-3)V _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 AbpSH3 1 $AbpSH3 A . yes native no no . . protein 18061 1 2 ArkA_K(-3)V 2 $ArkA_K(-3)V A . no native no yes . . peptide 18061 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 yes PDB 1JO8 . . 'solution NMR' . . . 18061 1 yes PDB 2rpn . . 'solution NMR' . . . 18061 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AbpSH3 _Entity.Sf_category entity _Entity.Sf_framecode AbpSH3 _Entity.Entry_ID 18061 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AbpSH3 _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 ; APWATAEYDYDAAEDNELTF VENDKIINIEFVDDDWWLGE LEKDGSKGLFPSNYVSLGN ; _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 59 _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 'Abp1p SH3 domain from S.Cerevisiae' _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 16843 . Abp1p . . . . . 100.00 62 100.00 100.00 6.06e-33 . . . . 18061 1 2 no BMRB 18054 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 3 no BMRB 18055 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 4 no BMRB 18056 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 5 no BMRB 18057 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 6 no BMRB 18058 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 7 no BMRB 18059 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 8 no BMRB 18060 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 9 no BMRB 18062 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 10 no BMRB 18063 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 11 no BMRB 18064 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 12 no BMRB 18065 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 13 no BMRB 18066 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 14 no BMRB 18067 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 15 no BMRB 18068 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 16 no BMRB 18069 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 17 no BMRB 18070 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 18 no BMRB 18071 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 19 no BMRB 18072 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 20 no BMRB 18073 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 21 no BMRB 18074 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 22 no BMRB 18075 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 23 no BMRB 18076 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 24 no BMRB 18077 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 25 no BMRB 18078 . AbpSH3 . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 26 no BMRB 25354 . Abp1p_SH3 . . . . . 100.00 62 100.00 100.00 6.06e-33 . . . . 18061 1 27 no BMRB 26519 . Abp1p . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 28 no PDB 1JO8 . "Structural Analysis Of The Yeast Actin Binding Protein Abp1 Sh3 Domain" . . . . . 98.31 58 100.00 100.00 3.72e-32 . . . . 18061 1 29 no PDB 2K3B . "Seeing The Invisible: Structures Of Excited Protein States By Relaxation Dispersion Nmr" . . . . . 100.00 62 100.00 100.00 6.06e-33 . . . . 18061 1 30 no PDB 2RPN . "A Crucial Role For High Intrinsic Specificity In The Function Of Yeast Sh3 Domains" . . . . . 100.00 59 100.00 100.00 9.09e-33 . . . . 18061 1 31 no DBJ GAA21988 . "K7_Abp1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 98.31 592 100.00 100.00 7.24e-32 . . . . 18061 1 32 no EMBL CAA36075 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 98.31 592 100.00 100.00 7.86e-32 . . . . 18061 1 33 no EMBL CAA42253 . "actin-binding protein [Saccharomyces cerevisiae]" . . . . . 98.31 592 100.00 100.00 8.27e-32 . . . . 18061 1 34 no EMBL CAY78291 . "Abp1p [Saccharomyces cerevisiae EC1118]" . . . . . 98.31 592 100.00 100.00 7.02e-32 . . . . 18061 1 35 no GB AHN96147 . "ABP1 [synthetic construct]" . . . . . 98.31 592 100.00 100.00 8.27e-32 . . . . 18061 1 36 no GB AHV79349 . "ABP1 [synthetic construct]" . . . . . 98.31 592 100.00 100.00 8.27e-32 . . . . 18061 1 37 no GB AHY79755 . "Abp1p [Saccharomyces cerevisiae YJM993]" . . . . . 98.31 592 100.00 100.00 7.24e-32 . . . . 18061 1 38 no GB AJP37506 . "Abp1p [Saccharomyces cerevisiae YJM1078]" . . . . . 98.31 592 100.00 100.00 7.24e-32 . . . . 18061 1 39 no GB AJQ31991 . "Abp1p [Saccharomyces cerevisiae YJM1356]" . . . . . 98.31 592 100.00 100.00 7.70e-32 . . . . 18061 1 40 no PRF 1603360A . "actin binding protein" . . . . . 98.31 592 100.00 100.00 8.02e-32 . . . . 18061 1 41 no REF NP_010012 . "Abp1p [Saccharomyces cerevisiae S288c]" . . . . . 98.31 592 100.00 100.00 8.27e-32 . . . . 18061 1 42 no SP P15891 . "RecName: Full=Actin-binding protein" . . . . . 98.31 592 100.00 100.00 8.27e-32 . . . . 18061 1 43 no TPG DAA07557 . "TPA: Abp1p [Saccharomyces cerevisiae S288c]" . . . . . 98.31 592 100.00 100.00 8.27e-32 . . . . 18061 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'modular interaction domain' 18061 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 . ALA . 18061 1 2 . PRO . 18061 1 3 . TRP . 18061 1 4 . ALA . 18061 1 5 . THR . 18061 1 6 . ALA . 18061 1 7 . GLU . 18061 1 8 . TYR . 18061 1 9 . ASP . 18061 1 10 . TYR . 18061 1 11 . ASP . 18061 1 12 . ALA . 18061 1 13 . ALA . 18061 1 14 . GLU . 18061 1 15 . ASP . 18061 1 16 . ASN . 18061 1 17 . GLU . 18061 1 18 . LEU . 18061 1 19 . THR . 18061 1 20 . PHE . 18061 1 21 . VAL . 18061 1 22 . GLU . 18061 1 23 . ASN . 18061 1 24 . ASP . 18061 1 25 . LYS . 18061 1 26 . ILE . 18061 1 27 . ILE . 18061 1 28 . ASN . 18061 1 29 . ILE . 18061 1 30 . GLU . 18061 1 31 . PHE . 18061 1 32 . VAL . 18061 1 33 . ASP . 18061 1 34 . ASP . 18061 1 35 . ASP . 18061 1 36 . TRP . 18061 1 37 . TRP . 18061 1 38 . LEU . 18061 1 39 . GLY . 18061 1 40 . GLU . 18061 1 41 . LEU . 18061 1 42 . GLU . 18061 1 43 . LYS . 18061 1 44 . ASP . 18061 1 45 . GLY . 18061 1 46 . SER . 18061 1 47 . LYS . 18061 1 48 . GLY . 18061 1 49 . LEU . 18061 1 50 . PHE . 18061 1 51 . PRO . 18061 1 52 . SER . 18061 1 53 . ASN . 18061 1 54 . TYR . 18061 1 55 . VAL . 18061 1 56 . SER . 18061 1 57 . LEU . 18061 1 58 . GLY . 18061 1 59 . ASN . 18061 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 . ALA 1 1 18061 1 . PRO 2 2 18061 1 . TRP 3 3 18061 1 . ALA 4 4 18061 1 . THR 5 5 18061 1 . ALA 6 6 18061 1 . GLU 7 7 18061 1 . TYR 8 8 18061 1 . ASP 9 9 18061 1 . TYR 10 10 18061 1 . ASP 11 11 18061 1 . ALA 12 12 18061 1 . ALA 13 13 18061 1 . GLU 14 14 18061 1 . ASP 15 15 18061 1 . ASN 16 16 18061 1 . GLU 17 17 18061 1 . LEU 18 18 18061 1 . THR 19 19 18061 1 . PHE 20 20 18061 1 . VAL 21 21 18061 1 . GLU 22 22 18061 1 . ASN 23 23 18061 1 . ASP 24 24 18061 1 . LYS 25 25 18061 1 . ILE 26 26 18061 1 . ILE 27 27 18061 1 . ASN 28 28 18061 1 . ILE 29 29 18061 1 . GLU 30 30 18061 1 . PHE 31 31 18061 1 . VAL 32 32 18061 1 . ASP 33 33 18061 1 . ASP 34 34 18061 1 . ASP 35 35 18061 1 . TRP 36 36 18061 1 . TRP 37 37 18061 1 . LEU 38 38 18061 1 . GLY 39 39 18061 1 . GLU 40 40 18061 1 . LEU 41 41 18061 1 . GLU 42 42 18061 1 . LYS 43 43 18061 1 . ASP 44 44 18061 1 . GLY 45 45 18061 1 . SER 46 46 18061 1 . LYS 47 47 18061 1 . GLY 48 48 18061 1 . LEU 49 49 18061 1 . PHE 50 50 18061 1 . PRO 51 51 18061 1 . SER 52 52 18061 1 . ASN 53 53 18061 1 . TYR 54 54 18061 1 . VAL 55 55 18061 1 . SER 56 56 18061 1 . LEU 57 57 18061 1 . GLY 58 58 18061 1 . ASN 59 59 18061 1 stop_ save_ save_ArkA_K(-3)V _Entity.Sf_category entity _Entity.Sf_framecode ArkA_K(-3)V _Entity.Entry_ID 18061 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ArkA_K(-3)V _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 KKTKPTPPPVPSHLKPK _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 17 _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 'Sequence from Ark1p from S.Cerevisiae' _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 . LYS . 18061 2 2 . LYS . 18061 2 3 . THR . 18061 2 4 . LYS . 18061 2 5 . PRO . 18061 2 6 . THR . 18061 2 7 . PRO . 18061 2 8 . PRO . 18061 2 9 . PRO . 18061 2 10 . VAL . 18061 2 11 . PRO . 18061 2 12 . SER . 18061 2 13 . HIS . 18061 2 14 . LEU . 18061 2 15 . LYS . 18061 2 16 . PRO . 18061 2 17 . LYS . 18061 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 . LYS 1 1 18061 2 . LYS 2 2 18061 2 . THR 3 3 18061 2 . LYS 4 4 18061 2 . PRO 5 5 18061 2 . THR 6 6 18061 2 . PRO 7 7 18061 2 . PRO 8 8 18061 2 . PRO 9 9 18061 2 . VAL 10 10 18061 2 . PRO 11 11 18061 2 . SER 12 12 18061 2 . HIS 13 13 18061 2 . LEU 14 14 18061 2 . LYS 15 15 18061 2 . PRO 16 16 18061 2 . LYS 17 17 18061 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 18061 _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 $AbpSH3 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 18061 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 18061 _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 $ArkA_K(-3)V . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18061 1 2 1 $AbpSH3 . 'recombinant technology' . . . . . . BL21* . . . . . . . . . . . . . . . . . . . . . . 18061 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AbpSH3-ArkA_K(-3)V _Sample.Sf_category sample _Sample.Sf_framecode AbpSH3-ArkA_K(-3)V _Sample.Entry_ID 18061 _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 AbpSH3 '[U-100% 15N]' . . 1 $AbpSH3 . . 70 . . uM . . . . 18061 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18061 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18061 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18061 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18061 1 6 ArkA_K(-3)V 'natural abundance' . . 2 $ArkA_K(-3)V . . 1660 . . uM . . . . 18061 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18061 _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' 0.189 . M 18061 1 pH 7 . pH 18061 1 pressure 1 . atm 18061 1 temperature 303 . K 18061 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18061 _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' . . 18061 1 Goddard . . 18061 1 'Johnson, One Moon Scientific' . . 18061 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18061 1 'data analysis' 18061 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 18061 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18061 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Unity . 500 . . . 18061 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 18061 _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 $AbpSH3-ArkA_K(-3)V isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18061 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 18061 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.77 internal direct 1.0 . . . . . . . . . 18061 1 N 15 urea nitrogen . . . . ppm 110 na direct 1.0 . . . . . . . . . 18061 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 18061 _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' . . . 18061 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.452 . . 1 . . . . 1 ALA H . 18061 1 2 . 1 1 1 1 ALA N N 15 127.586 . . 1 . . . . 1 ALA N . 18061 1 3 . 1 1 3 3 TRP H H 1 7.934 . . 1 . . . . 3 TRP H . 18061 1 4 . 1 1 3 3 TRP HE1 H 1 10.215 . . 1 . . . . 3 TRP HE1 . 18061 1 5 . 1 1 3 3 TRP N N 15 116.883 . . 1 . . . . 3 TRP N . 18061 1 6 . 1 1 3 3 TRP NE1 N 15 130.267 . . 1 . . . . 3 TRP NE1 . 18061 1 7 . 1 1 4 4 ALA H H 1 10.117 . . 1 . . . . 4 ALA H . 18061 1 8 . 1 1 4 4 ALA N N 15 121.131 . . 1 . . . . 4 ALA N . 18061 1 9 . 1 1 5 5 THR H H 1 8.269 . . 1 . . . . 5 THR H . 18061 1 10 . 1 1 5 5 THR N N 15 113.503 . . 1 . . . . 5 THR N . 18061 1 11 . 1 1 6 6 ALA H H 1 8.985 . . 1 . . . . 6 ALA H . 18061 1 12 . 1 1 6 6 ALA N N 15 127.892 . . 1 . . . . 6 ALA N . 18061 1 13 . 1 1 7 7 GLU H H 1 9.499 . . 1 . . . . 7 GLU H . 18061 1 14 . 1 1 7 7 GLU N N 15 125.666 . . 1 . . . . 7 GLU N . 18061 1 15 . 1 1 8 8 TYR H H 1 7.455 . . 1 . . . . 8 TYR H . 18061 1 16 . 1 1 8 8 TYR N N 15 113.746 . . 1 . . . . 8 TYR N . 18061 1 17 . 1 1 9 9 ASP H H 1 8.624 . . 1 . . . . 9 ASP H . 18061 1 18 . 1 1 9 9 ASP N N 15 118.986 . . 1 . . . . 9 ASP N . 18061 1 19 . 1 1 10 10 TYR H H 1 8.226 . . 1 . . . . 10 TYR H . 18061 1 20 . 1 1 10 10 TYR N N 15 121.577 . . 1 . . . . 10 TYR N . 18061 1 21 . 1 1 11 11 ASP H H 1 7.224 . . 1 . . . . 11 ASP H . 18061 1 22 . 1 1 11 11 ASP N N 15 126.303 . . 1 . . . . 11 ASP N . 18061 1 23 . 1 1 12 12 ALA H H 1 7.720 . . 1 . . . . 12 ALA H . 18061 1 24 . 1 1 12 12 ALA N N 15 124.387 . . 1 . . . . 12 ALA N . 18061 1 25 . 1 1 13 13 ALA H H 1 9.107 . . 1 . . . . 13 ALA H . 18061 1 26 . 1 1 13 13 ALA N N 15 126.275 . . 1 . . . . 13 ALA N . 18061 1 27 . 1 1 14 14 GLU H H 1 7.064 . . 1 . . . . 14 GLU H . 18061 1 28 . 1 1 14 14 GLU N N 15 114.352 . . 1 . . . . 14 GLU N . 18061 1 29 . 1 1 15 15 ASP H H 1 9.095 . . 1 . . . . 15 ASP H . 18061 1 30 . 1 1 15 15 ASP N N 15 120.012 . . 1 . . . . 15 ASP N . 18061 1 31 . 1 1 16 16 ASN H H 1 7.872 . . 1 . . . . 16 ASN H . 18061 1 32 . 1 1 16 16 ASN N N 15 114.684 . . 1 . . . . 16 ASN N . 18061 1 33 . 1 1 17 17 GLU H H 1 7.599 . . 1 . . . . 17 GLU H . 18061 1 34 . 1 1 17 17 GLU N N 15 119.189 . . 1 . . . . 17 GLU N . 18061 1 35 . 1 1 18 18 LEU H H 1 8.829 . . 1 . . . . 18 LEU H . 18061 1 36 . 1 1 18 18 LEU N N 15 122.730 . . 1 . . . . 18 LEU N . 18061 1 37 . 1 1 19 19 THR H H 1 7.471 . . 1 . . . . 19 THR H . 18061 1 38 . 1 1 19 19 THR N N 15 114.711 . . 1 . . . . 19 THR N . 18061 1 39 . 1 1 20 20 PHE H H 1 9.073 . . 1 . . . . 20 PHE H . 18061 1 40 . 1 1 20 20 PHE N N 15 120.682 . . 1 . . . . 20 PHE N . 18061 1 41 . 1 1 21 21 VAL H H 1 9.273 . . 1 . . . . 21 VAL H . 18061 1 42 . 1 1 21 21 VAL N N 15 117.138 . . 1 . . . . 21 VAL N . 18061 1 43 . 1 1 22 22 GLU H H 1 8.825 . . 1 . . . . 22 GLU H . 18061 1 44 . 1 1 22 22 GLU N N 15 121.039 . . 1 . . . . 22 GLU N . 18061 1 45 . 1 1 23 23 ASN H H 1 8.935 . . 1 . . . . 23 ASN H . 18061 1 46 . 1 1 23 23 ASN N N 15 117.762 . . 1 . . . . 23 ASN N . 18061 1 47 . 1 1 24 24 ASP H H 1 8.663 . . 1 . . . . 24 ASP H . 18061 1 48 . 1 1 24 24 ASP N N 15 123.098 . . 1 . . . . 24 ASP N . 18061 1 49 . 1 1 25 25 LYS H H 1 8.256 . . 1 . . . . 25 LYS H . 18061 1 50 . 1 1 25 25 LYS N N 15 120.489 . . 1 . . . . 25 LYS N . 18061 1 51 . 1 1 26 26 ILE H H 1 9.346 . . 1 . . . . 26 ILE H . 18061 1 52 . 1 1 26 26 ILE N N 15 107.458 . . 1 . . . . 26 ILE N . 18061 1 53 . 1 1 27 27 ILE H H 1 9.842 . . 1 . . . . 27 ILE H . 18061 1 54 . 1 1 27 27 ILE N N 15 119.201 . . 1 . . . . 27 ILE N . 18061 1 55 . 1 1 28 28 ASN H H 1 9.114 . . 1 . . . . 28 ASN H . 18061 1 56 . 1 1 28 28 ASN N N 15 115.931 . . 1 . . . . 28 ASN N . 18061 1 57 . 1 1 29 29 ILE H H 1 7.970 . . 1 . . . . 29 ILE H . 18061 1 58 . 1 1 29 29 ILE N N 15 117.294 . . 1 . . . . 29 ILE N . 18061 1 59 . 1 1 30 30 GLU H H 1 9.292 . . 1 . . . . 30 GLU H . 18061 1 60 . 1 1 30 30 GLU N N 15 125.412 . . 1 . . . . 30 GLU N . 18061 1 61 . 1 1 31 31 PHE H H 1 8.714 . . 1 . . . . 31 PHE H . 18061 1 62 . 1 1 31 31 PHE N N 15 128.300 . . 1 . . . . 31 PHE N . 18061 1 63 . 1 1 32 32 VAL H H 1 7.740 . . 1 . . . . 32 VAL H . 18061 1 64 . 1 1 32 32 VAL N N 15 118.935 . . 1 . . . . 32 VAL N . 18061 1 65 . 1 1 33 33 ASP H H 1 8.418 . . 1 . . . . 33 ASP H . 18061 1 66 . 1 1 33 33 ASP N N 15 119.933 . . 1 . . . . 33 ASP N . 18061 1 67 . 1 1 34 34 ASP H H 1 8.198 . . 1 . . . . 34 ASP H . 18061 1 68 . 1 1 34 34 ASP N N 15 117.139 . . 1 . . . . 34 ASP N . 18061 1 69 . 1 1 35 35 ASP H H 1 8.771 . . 1 . . . . 35 ASP H . 18061 1 70 . 1 1 35 35 ASP N N 15 117.582 . . 1 . . . . 35 ASP N . 18061 1 71 . 1 1 36 36 TRP H H 1 9.073 . . 1 . . . . 36 TRP H . 18061 1 72 . 1 1 36 36 TRP HE1 H 1 9.265 . . 1 . . . . 36 TRP HE1 . 18061 1 73 . 1 1 36 36 TRP N N 15 120.682 . . 1 . . . . 36 TRP N . 18061 1 74 . 1 1 36 36 TRP NE1 N 15 128.198 . . 1 . . . . 36 TRP NE1 . 18061 1 75 . 1 1 37 37 TRP H H 1 8.169 . . 1 . . . . 37 TRP H . 18061 1 76 . 1 1 37 37 TRP HE1 H 1 9.668 . . 1 . . . . 37 TRP HE1 . 18061 1 77 . 1 1 37 37 TRP N N 15 120.572 . . 1 . . . . 37 TRP N . 18061 1 78 . 1 1 37 37 TRP NE1 N 15 128.626 . . 1 . . . . 37 TRP NE1 . 18061 1 79 . 1 1 38 38 LEU H H 1 8.420 . . 1 . . . . 38 LEU H . 18061 1 80 . 1 1 38 38 LEU N N 15 121.109 . . 1 . . . . 38 LEU N . 18061 1 81 . 1 1 39 39 GLY H H 1 8.816 . . 1 . . . . 39 GLY H . 18061 1 82 . 1 1 39 39 GLY N N 15 109.506 . . 1 . . . . 39 GLY N . 18061 1 83 . 1 1 40 40 GLU H H 1 8.578 . . 1 . . . . 40 GLU H . 18061 1 84 . 1 1 40 40 GLU N N 15 120.406 . . 1 . . . . 40 GLU N . 18061 1 85 . 1 1 41 41 LEU H H 1 9.557 . . 1 . . . . 41 LEU H . 18061 1 86 . 1 1 41 41 LEU N N 15 126.711 . . 1 . . . . 41 LEU N . 18061 1 87 . 1 1 42 42 GLU H H 1 8.220 . . 1 . . . . 42 GLU H . 18061 1 88 . 1 1 42 42 GLU N N 15 129.814 . . 1 . . . . 42 GLU N . 18061 1 89 . 1 1 43 43 LYS H H 1 9.387 . . 1 . . . . 43 LYS H . 18061 1 90 . 1 1 43 43 LYS N N 15 113.973 . . 1 . . . . 43 LYS N . 18061 1 91 . 1 1 44 44 ASP H H 1 6.813 . . 1 . . . . 44 ASP H . 18061 1 92 . 1 1 44 44 ASP N N 15 114.546 . . 1 . . . . 44 ASP N . 18061 1 93 . 1 1 45 45 GLY H H 1 8.403 . . 1 . . . . 45 GLY H . 18061 1 94 . 1 1 45 45 GLY N N 15 110.054 . . 1 . . . . 45 GLY N . 18061 1 95 . 1 1 46 46 SER H H 1 8.712 . . 1 . . . . 46 SER H . 18061 1 96 . 1 1 46 46 SER N N 15 118.548 . . 1 . . . . 46 SER N . 18061 1 97 . 1 1 47 47 LYS H H 1 8.464 . . 1 . . . . 47 LYS H . 18061 1 98 . 1 1 47 47 LYS N N 15 119.536 . . 1 . . . . 47 LYS N . 18061 1 99 . 1 1 48 48 GLY H H 1 8.733 . . 1 . . . . 48 GLY H . 18061 1 100 . 1 1 48 48 GLY N N 15 108.966 . . 1 . . . . 48 GLY N . 18061 1 101 . 1 1 49 49 LEU H H 1 8.954 . . 1 . . . . 49 LEU H . 18061 1 102 . 1 1 49 49 LEU N N 15 120.505 . . 1 . . . . 49 LEU N . 18061 1 103 . 1 1 50 50 PHE H H 1 9.316 . . 1 . . . . 50 PHE H . 18061 1 104 . 1 1 50 50 PHE N N 15 115.926 . . 1 . . . . 50 PHE N . 18061 1 105 . 1 1 52 52 SER H H 1 7.776 . . 1 . . . . 52 SER H . 18061 1 106 . 1 1 52 52 SER N N 15 122.377 . . 1 . . . . 52 SER N . 18061 1 107 . 1 1 53 53 ASN H H 1 8.154 . . 1 . . . . 53 ASN H . 18061 1 108 . 1 1 53 53 ASN N N 15 116.503 . . 1 . . . . 53 ASN N . 18061 1 109 . 1 1 54 54 TYR H H 1 7.876 . . 1 . . . . 54 TYR H . 18061 1 110 . 1 1 54 54 TYR N N 15 119.665 . . 1 . . . . 54 TYR N . 18061 1 111 . 1 1 55 55 VAL H H 1 7.410 . . 1 . . . . 55 VAL H . 18061 1 112 . 1 1 55 55 VAL N N 15 109.393 . . 1 . . . . 55 VAL N . 18061 1 113 . 1 1 56 56 SER H H 1 8.620 . . 1 . . . . 56 SER H . 18061 1 114 . 1 1 56 56 SER N N 15 114.317 . . 1 . . . . 56 SER N . 18061 1 115 . 1 1 57 57 LEU H H 1 9.305 . . 1 . . . . 57 LEU H . 18061 1 116 . 1 1 57 57 LEU N N 15 129.833 . . 1 . . . . 57 LEU N . 18061 1 117 . 1 1 58 58 GLY H H 1 8.585 . . 1 . . . . 58 GLY H . 18061 1 118 . 1 1 58 58 GLY N N 15 112.066 . . 1 . . . . 58 GLY N . 18061 1 119 . 1 1 59 59 ASN H H 1 7.521 . . 1 . . . . 59 ASN H . 18061 1 120 . 1 1 59 59 ASN N N 15 123.813 . . 1 . . . . 59 ASN N . 18061 1 stop_ save_