data_2067 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2067 _Entry.Title ; Characterization of Phosphate Binding in the Active Site of Barnase by Site-Directed Mutagenesis and NMR ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Elizabeth Meiering . M. . 2067 2 Mark Bycroft . . . 2067 3 Alan Fersht . R. . 2067 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2067 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 76 2067 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 4 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2067 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2067 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2067 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2067 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2067 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Meiering, Elizabeth M., Bycroft, Mark, Fersht, Alan R., "Characterization of Phosphate Binding in the Active Site of Barnase by Site-Directed Mutagenesis and NMR," Biochemistry 30 (47), 11348-11356 (1991). ; _Citation.Title ; Characterization of Phosphate Binding in the Active Site of Barnase by Site-Directed Mutagenesis and NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 47 _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 11348 _Citation.Page_last 11356 _Citation.Year 1991 _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 Elizabeth Meiering . M. . 2067 1 2 Mark Bycroft . . . 2067 1 3 Alan Fersht . R. . 2067 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_barnase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_barnase _Assembly.Entry_ID 2067 _Assembly.ID 1 _Assembly.Name barnase _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 . _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 barnase 1 $barnase . . . . . . . . . 2067 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID barnase system 2067 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_barnase _Entity.Sf_category entity _Entity.Sf_framecode barnase _Entity.Entry_ID 2067 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name barnase _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 ; AQVINTFDGVADYLQTYHKL PDNYITKSEAQALGWVASKG NLADVAPGKSIGGDIFSNRE GKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTT DHYQTFTKIR ; _Entity.Polymer_seq_one_letter_code ; AQVINTFDGVADYLQTYHKL PDNYITKSEAQALGWVASKG NLADVAPGKSIGGDIFSNRE GKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTT DHYQTFTKIR ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.1.27.3 _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 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 16169 . barnase . . . . . 98.18 108 99.07 99.07 4.02e-71 . . . . 2067 1 2 no BMRB 16170 . barnase . . . . . 98.18 108 99.07 99.07 4.02e-71 . . . . 2067 1 3 no BMRB 16171 . barnase . . . . . 98.18 108 99.07 99.07 4.02e-71 . . . . 2067 1 4 no BMRB 16172 . barnase . . . . . 98.18 108 99.07 99.07 4.02e-71 . . . . 2067 1 5 no BMRB 2066 . barnase . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 6 no BMRB 2070 . barnase . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 7 no PDB 1A2P . "Barnase Wildtype Structure At 1.5 Angstroms Resolution" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 8 no PDB 1B20 . "Deletion Of A Buried Salt-Bridge In Barnase" . . . . . 100.00 110 99.09 99.09 4.19e-73 . . . . 2067 1 9 no PDB 1B21 . "Deletion Of A Buried Salt Bridge In Barnase" . . . . . 100.00 110 98.18 99.09 1.52e-72 . . . . 2067 1 10 no PDB 1B27 . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 11 no PDB 1B2S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 99.09 99.09 2.89e-73 . . . . 2067 1 12 no PDB 1B2U . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 99.09 99.09 2.89e-73 . . . . 2067 1 13 no PDB 1B2X . "Barnase Wildtype Structure At Ph 7.5 From A Cryo_cooled Crystal At 100k" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 14 no PDB 1B2Z . "Deletion Of A Buried Salt Bridge In Barnase" . . . . . 100.00 110 99.09 100.00 2.08e-73 . . . . 2067 1 15 no PDB 1B3S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 99.09 99.09 9.10e-73 . . . . 2067 1 16 no PDB 1BAN . "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" . . . . . 100.00 110 99.09 100.00 1.25e-73 . . . . 2067 1 17 no PDB 1BAO . "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" . . . . . 100.00 110 99.09 100.00 1.35e-73 . . . . 2067 1 18 no PDB 1BGS . "Recognition Between A Bacterial Ribonuclease, Barnase, And Its Natural Inhibitor, Barstar" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 19 no PDB 1BNE . "Barnase A43cS80C DISULFIDE MUTANT" . . . . . 100.00 110 98.18 98.18 4.15e-73 . . . . 2067 1 20 no PDB 1BNF . "Barnase T70cS92C DISULFIDE MUTANT" . . . . . 100.00 110 98.18 98.18 4.67e-73 . . . . 2067 1 21 no PDB 1BNG . "Barnase S85cH102C DISULFIDE MUTANT" . . . . . 100.00 110 98.18 98.18 2.86e-72 . . . . 2067 1 22 no PDB 1BNI . "Barnase Wildtype Structure At Ph 6.0" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 23 no PDB 1BNJ . "Barnase Wildtype Structure At Ph 9.0" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 24 no PDB 1BNR . Barnase . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 25 no PDB 1BNS . "Structural Studies Of Barnase Mutants" . . . . . 100.00 110 99.09 99.09 2.23e-73 . . . . 2067 1 26 no PDB 1BRG . "Crystallographic Analysis Of Phe->leu Substitution In The Hydrophobic Core Of Barnase" . . . . . 98.18 108 99.07 99.07 1.07e-71 . . . . 2067 1 27 no PDB 1BRH . "Barnase Mutant With Leu 14 Replaced By Ala" . . . . . 100.00 110 99.09 99.09 2.80e-73 . . . . 2067 1 28 no PDB 1BRI . "Barnase Mutant With Ile 76 Replaced By Ala" . . . . . 100.00 110 99.09 99.09 2.59e-73 . . . . 2067 1 29 no PDB 1BRJ . "Barnase Mutant With Ile 88 Replaced By Ala" . . . . . 100.00 110 99.09 99.09 2.59e-73 . . . . 2067 1 30 no PDB 1BRK . "Barnase Mutant With Ile 96 Replaced By Ala" . . . . . 100.00 110 99.09 99.09 2.59e-73 . . . . 2067 1 31 no PDB 1BRN . "Subsite Binding In An Rnase: Structure Of A Barnase- Tetranucleotide Complex At 1.76 Angstroms Resolution" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 32 no PDB 1BRS . "Protein-Protein Recognition: Crystal Structural Analysis Of A Barnase-Barstar Complex At 2.0-A Resolution" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 33 no PDB 1BSA . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 7.39e-74 . . . . 2067 1 34 no PDB 1BSB . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 7.39e-74 . . . . 2067 1 35 no PDB 1BSC . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 7.39e-74 . . . . 2067 1 36 no PDB 1BSD . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 7.39e-74 . . . . 2067 1 37 no PDB 1BSE . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 1.54e-73 . . . . 2067 1 38 no PDB 1FW7 . "Nmr Structure Of 15n-Labeled Barnase" . . . . . 99.09 110 100.00 100.00 2.77e-73 . . . . 2067 1 39 no PDB 1RNB . "Crystal Structure Of A Barnase-D(GpC) Complex At 1.9 Angstroms Resolution" . . . . . 100.00 110 98.18 100.00 1.47e-72 . . . . 2067 1 40 no PDB 1X1U . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 41 no PDB 1X1W . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 42 no PDB 1X1X . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 43 no PDB 1X1Y . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 99.09 99.09 4.28e-73 . . . . 2067 1 44 no PDB 1YVS . "Trimeric Domain Swapped Barnase" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 45 no PDB 2C4B . "Inhibitor Cystine Knot Protein Mcoeeti Fused To The Catalytically Inactive Barnase Mutant H102a" . . . . . 99.09 143 99.08 99.08 1.74e-72 . . . . 2067 1 46 no PDB 2F4Y . "Barnase Cross-Linked With Glutaraldehyde" . . . . . 98.18 108 100.00 100.00 1.81e-72 . . . . 2067 1 47 no PDB 2F56 . "Barnase Cross-Linked With Glutaraldehyde Soaked In 6m Urea" . . . . . 98.18 108 100.00 100.00 1.81e-72 . . . . 2067 1 48 no PDB 2F5M . "Cross-Linked Barnase Soaked In Bromo-Ethanol" . . . . . 98.18 108 100.00 100.00 1.81e-72 . . . . 2067 1 49 no PDB 2F5W . "Cross-Linked Barnase Soaked In 3 M Thiourea" . . . . . 98.18 108 100.00 100.00 1.81e-72 . . . . 2067 1 50 no PDB 2KF3 . "Barnase, Low Pressure Reference Nmr Structure" . . . . . 100.00 110 99.09 99.09 9.10e-73 . . . . 2067 1 51 no PDB 2KF4 . "Barnase High Pressure Structure" . . . . . 100.00 110 99.09 99.09 9.10e-73 . . . . 2067 1 52 no PDB 2KF5 . "Barnase Bound To D(Cgac), Low Pressure" . . . . . 100.00 110 99.09 99.09 9.10e-73 . . . . 2067 1 53 no PDB 2KF6 . "Barnase Bound To D(Cgac) High Pressure" . . . . . 100.00 110 99.09 99.09 9.10e-73 . . . . 2067 1 54 no PDB 2ZA4 . "Crystal Structural Analysis Of Barnase-barstar Complex" . . . . . 100.00 110 99.09 99.09 2.89e-73 . . . . 2067 1 55 no PDB 3KCH . "Baranase Crosslinked By Glutaraldehyde" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 56 no EMBL CAA31365 . "barnase [Bacillus amyloliquefaciens]" . . . . . 100.00 110 100.00 100.00 5.94e-74 . . . . 2067 1 57 no EMBL CBI44445 . "putative ribonuclease RBAM_031940 [Bacillus amyloliquefaciens DSM 7]" . . . . . 100.00 157 100.00 100.00 5.89e-75 . . . . 2067 1 58 no EMBL CCF06756 . "Ribonuclease Barnase [Bacillus methylotrophicus CAU B946]" . . . . . 100.00 157 98.18 99.09 3.29e-73 . . . . 2067 1 59 no EMBL CCG51396 . "Ribonuclease Barnase [Bacillus methylotrophicus YAU B9601-Y2]" . . . . . 100.00 157 97.27 99.09 4.61e-73 . . . . 2067 1 60 no EMBL CDG27389 . "Ribonuclease [Bacillus methylotrophicus UCMB5113]" . . . . . 100.00 149 98.18 99.09 9.63e-74 . . . . 2067 1 61 no GB AAA86441 . "barnase (RNase) precursor [Bacillus amyloliquefaciens]" . . . . . 100.00 149 100.00 100.00 5.97e-75 . . . . 2067 1 62 no GB AAB28825 . "RNase Bci=extracellular ribonuclease {EC 3.1.27.1} [Bacillus circulans, BCF 247, Peptide, 110 aa]" . . . . . 100.00 110 97.27 98.18 1.16e-71 . . . . 2067 1 63 no GB AAB29635 . "RNase=extracellular ribonuclease [Bacillus circulans, Peptide, 110 aa]" . . . . . 100.00 110 97.27 98.18 1.16e-71 . . . . 2067 1 64 no GB AAC53661 . "barnase [synthetic construct]" . . . . . 100.00 111 100.00 100.00 3.75e-74 . . . . 2067 1 65 no GB AAP41137 . "barnase ribonuclease precursor [Cloning vector pHRBar-6]" . . . . . 100.00 131 100.00 100.00 1.96e-74 . . . . 2067 1 66 no PRF 1204204A . barnase . . . . . 100.00 157 100.00 100.00 4.68e-75 . . . . 2067 1 67 no PRF 2004243A . RNase . . . . . 100.00 110 97.27 98.18 1.16e-71 . . . . 2067 1 68 no PRF 721946A . RNase . . . . . 100.00 110 98.18 100.00 1.47e-72 . . . . 2067 1 69 no REF WP_003151497 . "MULTISPECIES: ribonuclease [Bacillus]" . . . . . 100.00 157 98.18 99.09 3.29e-73 . . . . 2067 1 70 no REF WP_007407419 . "MULTISPECIES: ribonuclease [Bacillus]" . . . . . 100.00 157 97.27 99.09 4.61e-73 . . . . 2067 1 71 no REF WP_013353722 . "MULTISPECIES: ribonuclease [Bacillus subtilis group]" . . . . . 100.00 157 100.00 100.00 5.89e-75 . . . . 2067 1 72 no REF WP_015387655 . "MULTISPECIES: ribonuclease [Bacillus]" . . . . . 100.00 157 98.18 99.09 1.06e-73 . . . . 2067 1 73 no REF WP_016937826 . "MULTISPECIES: ribonuclease [Bacillus]" . . . . . 100.00 154 97.27 98.18 7.05e-72 . . . . 2067 1 74 no SP P00648 . "RecName: Full=Ribonuclease; AltName: Full=Barnase; AltName: Full=RNase Ba; Flags: Precursor" . . . . . 100.00 157 100.00 100.00 4.68e-75 . . . . 2067 1 75 no SP P35078 . "RecName: Full=Ribonuclease; AltName: Full=RNase Bci" . . . . . 100.00 110 97.27 98.18 1.16e-71 . . . . 2067 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID barnase common 2067 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 . 2067 1 2 . GLN . 2067 1 3 . VAL . 2067 1 4 . ILE . 2067 1 5 . ASN . 2067 1 6 . THR . 2067 1 7 . PHE . 2067 1 8 . ASP . 2067 1 9 . GLY . 2067 1 10 . VAL . 2067 1 11 . ALA . 2067 1 12 . ASP . 2067 1 13 . TYR . 2067 1 14 . LEU . 2067 1 15 . GLN . 2067 1 16 . THR . 2067 1 17 . TYR . 2067 1 18 . HIS . 2067 1 19 . LYS . 2067 1 20 . LEU . 2067 1 21 . PRO . 2067 1 22 . ASP . 2067 1 23 . ASN . 2067 1 24 . TYR . 2067 1 25 . ILE . 2067 1 26 . THR . 2067 1 27 . LYS . 2067 1 28 . SER . 2067 1 29 . GLU . 2067 1 30 . ALA . 2067 1 31 . GLN . 2067 1 32 . ALA . 2067 1 33 . LEU . 2067 1 34 . GLY . 2067 1 35 . TRP . 2067 1 36 . VAL . 2067 1 37 . ALA . 2067 1 38 . SER . 2067 1 39 . LYS . 2067 1 40 . GLY . 2067 1 41 . ASN . 2067 1 42 . LEU . 2067 1 43 . ALA . 2067 1 44 . ASP . 2067 1 45 . VAL . 2067 1 46 . ALA . 2067 1 47 . PRO . 2067 1 48 . GLY . 2067 1 49 . LYS . 2067 1 50 . SER . 2067 1 51 . ILE . 2067 1 52 . GLY . 2067 1 53 . GLY . 2067 1 54 . ASP . 2067 1 55 . ILE . 2067 1 56 . PHE . 2067 1 57 . SER . 2067 1 58 . ASN . 2067 1 59 . ARG . 2067 1 60 . GLU . 2067 1 61 . GLY . 2067 1 62 . LYS . 2067 1 63 . LEU . 2067 1 64 . PRO . 2067 1 65 . GLY . 2067 1 66 . LYS . 2067 1 67 . SER . 2067 1 68 . GLY . 2067 1 69 . ARG . 2067 1 70 . THR . 2067 1 71 . TRP . 2067 1 72 . ARG . 2067 1 73 . GLU . 2067 1 74 . ALA . 2067 1 75 . ASP . 2067 1 76 . ILE . 2067 1 77 . ASN . 2067 1 78 . TYR . 2067 1 79 . THR . 2067 1 80 . SER . 2067 1 81 . GLY . 2067 1 82 . PHE . 2067 1 83 . ARG . 2067 1 84 . ASN . 2067 1 85 . SER . 2067 1 86 . ASP . 2067 1 87 . ARG . 2067 1 88 . ILE . 2067 1 89 . LEU . 2067 1 90 . TYR . 2067 1 91 . SER . 2067 1 92 . SER . 2067 1 93 . ASP . 2067 1 94 . TRP . 2067 1 95 . LEU . 2067 1 96 . ILE . 2067 1 97 . TYR . 2067 1 98 . LYS . 2067 1 99 . THR . 2067 1 100 . THR . 2067 1 101 . ASP . 2067 1 102 . HIS . 2067 1 103 . TYR . 2067 1 104 . GLN . 2067 1 105 . THR . 2067 1 106 . PHE . 2067 1 107 . THR . 2067 1 108 . LYS . 2067 1 109 . ILE . 2067 1 110 . ARG . 2067 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 2067 1 . GLN 2 2 2067 1 . VAL 3 3 2067 1 . ILE 4 4 2067 1 . ASN 5 5 2067 1 . THR 6 6 2067 1 . PHE 7 7 2067 1 . ASP 8 8 2067 1 . GLY 9 9 2067 1 . VAL 10 10 2067 1 . ALA 11 11 2067 1 . ASP 12 12 2067 1 . TYR 13 13 2067 1 . LEU 14 14 2067 1 . GLN 15 15 2067 1 . THR 16 16 2067 1 . TYR 17 17 2067 1 . HIS 18 18 2067 1 . LYS 19 19 2067 1 . LEU 20 20 2067 1 . PRO 21 21 2067 1 . ASP 22 22 2067 1 . ASN 23 23 2067 1 . TYR 24 24 2067 1 . ILE 25 25 2067 1 . THR 26 26 2067 1 . LYS 27 27 2067 1 . SER 28 28 2067 1 . GLU 29 29 2067 1 . ALA 30 30 2067 1 . GLN 31 31 2067 1 . ALA 32 32 2067 1 . LEU 33 33 2067 1 . GLY 34 34 2067 1 . TRP 35 35 2067 1 . VAL 36 36 2067 1 . ALA 37 37 2067 1 . SER 38 38 2067 1 . LYS 39 39 2067 1 . GLY 40 40 2067 1 . ASN 41 41 2067 1 . LEU 42 42 2067 1 . ALA 43 43 2067 1 . ASP 44 44 2067 1 . VAL 45 45 2067 1 . ALA 46 46 2067 1 . PRO 47 47 2067 1 . GLY 48 48 2067 1 . LYS 49 49 2067 1 . SER 50 50 2067 1 . ILE 51 51 2067 1 . GLY 52 52 2067 1 . GLY 53 53 2067 1 . ASP 54 54 2067 1 . ILE 55 55 2067 1 . PHE 56 56 2067 1 . SER 57 57 2067 1 . ASN 58 58 2067 1 . ARG 59 59 2067 1 . GLU 60 60 2067 1 . GLY 61 61 2067 1 . LYS 62 62 2067 1 . LEU 63 63 2067 1 . PRO 64 64 2067 1 . GLY 65 65 2067 1 . LYS 66 66 2067 1 . SER 67 67 2067 1 . GLY 68 68 2067 1 . ARG 69 69 2067 1 . THR 70 70 2067 1 . TRP 71 71 2067 1 . ARG 72 72 2067 1 . GLU 73 73 2067 1 . ALA 74 74 2067 1 . ASP 75 75 2067 1 . ILE 76 76 2067 1 . ASN 77 77 2067 1 . TYR 78 78 2067 1 . THR 79 79 2067 1 . SER 80 80 2067 1 . GLY 81 81 2067 1 . PHE 82 82 2067 1 . ARG 83 83 2067 1 . ASN 84 84 2067 1 . SER 85 85 2067 1 . ASP 86 86 2067 1 . ARG 87 87 2067 1 . ILE 88 88 2067 1 . LEU 89 89 2067 1 . TYR 90 90 2067 1 . SER 91 91 2067 1 . SER 92 92 2067 1 . ASP 93 93 2067 1 . TRP 94 94 2067 1 . LEU 95 95 2067 1 . ILE 96 96 2067 1 . TYR 97 97 2067 1 . LYS 98 98 2067 1 . THR 99 99 2067 1 . THR 100 100 2067 1 . ASP 101 101 2067 1 . HIS 102 102 2067 1 . TYR 103 103 2067 1 . GLN 104 104 2067 1 . THR 105 105 2067 1 . PHE 106 106 2067 1 . THR 107 107 2067 1 . LYS 108 108 2067 1 . ILE 109 109 2067 1 . ARG 110 110 2067 1 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 2067 _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 $barnase . 1390 organism . 'Bacillus amyloliquefaciens' . . . Bacteria . Bacillus amyloliquefaciens . . . . . . . . . . . . . . . . . . . . . 2067 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 2067 _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 $barnase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2067 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2067 _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 4.5 . na 2067 1 temperature 310 . K 2067 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2067 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 2067 _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 unknown unknown . 0 'spectrometer information not available' . . 2067 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 2067 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2067 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2067 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'The chemical shift reference is not available at this time.' 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 . . . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 2067 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2067 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 2067 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 27 27 LYS H H 1 10.43 . . 1 . . . . . . . . 2067 1 2 . 1 1 27 27 LYS HG2 H 1 1.53 . . 1 . . . . . . . . 2067 1 3 . 1 1 27 27 LYS HG3 H 1 1.53 . . 1 . . . . . . . . 2067 1 4 . 1 1 28 28 SER H H 1 9.21 . . 1 . . . . . . . . 2067 1 5 . 1 1 30 30 ALA H H 1 8.83 . . 1 . . . . . . . . 2067 1 6 . 1 1 40 40 GLY HA2 H 1 3.69 . . 1 . . . . . . . . 2067 1 7 . 1 1 40 40 GLY HA3 H 1 3.69 . . 1 . . . . . . . . 2067 1 8 . 1 1 41 41 ASN H H 1 7.54 . . 1 . . . . . . . . 2067 1 9 . 1 1 42 42 LEU H H 1 8.16 . . 1 . . . . . . . . 2067 1 10 . 1 1 50 50 SER H H 1 8.15 . . 1 . . . . . . . . 2067 1 11 . 1 1 52 52 GLY HA2 H 1 4.07 . . 1 . . . . . . . . 2067 1 12 . 1 1 52 52 GLY HA3 H 1 4.07 . . 1 . . . . . . . . 2067 1 13 . 1 1 54 54 ASP H H 1 8.79 . . 1 . . . . . . . . 2067 1 14 . 1 1 56 56 PHE H H 1 9.04 . . 1 . . . . . . . . 2067 1 15 . 1 1 56 56 PHE HD1 H 1 6.8 . . 1 . . . . . . . . 2067 1 16 . 1 1 56 56 PHE HD2 H 1 6.8 . . 1 . . . . . . . . 2067 1 17 . 1 1 56 56 PHE HE1 H 1 6.47 . . 1 . . . . . . . . 2067 1 18 . 1 1 56 56 PHE HE2 H 1 6.47 . . 1 . . . . . . . . 2067 1 19 . 1 1 56 56 PHE HZ H 1 7.07 . . 1 . . . . . . . . 2067 1 20 . 1 1 57 57 SER HA H 1 3.91 . . 1 . . . . . . . . 2067 1 21 . 1 1 58 58 ASN H H 1 6.18 . . 1 . . . . . . . . 2067 1 22 . 1 1 58 58 ASN HA H 1 3.94 . . 1 . . . . . . . . 2067 1 23 . 1 1 62 62 LYS HA H 1 3.96 . . 1 . . . . . . . . 2067 1 24 . 1 1 62 62 LYS HB2 H 1 1.83 . . 2 . . . . . . . . 2067 1 25 . 1 1 62 62 LYS HB3 H 1 1.69 . . 2 . . . . . . . . 2067 1 26 . 1 1 63 63 LEU H H 1 7.5 . . 1 . . . . . . . . 2067 1 27 . 1 1 63 63 LEU HA H 1 3.86 . . 1 . . . . . . . . 2067 1 28 . 1 1 63 63 LEU HG H 1 -1.06 . . 1 . . . . . . . . 2067 1 29 . 1 1 73 73 GLU H H 1 8.27 . . 1 . . . . . . . . 2067 1 30 . 1 1 73 73 GLU HA H 1 6.23 . . 1 . . . . . . . . 2067 1 31 . 1 1 74 74 ALA H H 1 9.1 . . 1 . . . . . . . . 2067 1 32 . 1 1 76 76 ILE H H 1 7.67 . . 1 . . . . . . . . 2067 1 33 . 1 1 83 83 ARG H H 1 8.12 . . 1 . . . . . . . . 2067 1 34 . 1 1 83 83 ARG HB2 H 1 1.94 . . 1 . . . . . . . . 2067 1 35 . 1 1 83 83 ARG HB3 H 1 1.94 . . 1 . . . . . . . . 2067 1 36 . 1 1 83 83 ARG HE H 1 9.73 . . 1 . . . . . . . . 2067 1 37 . 1 1 83 83 ARG HH11 H 1 6.53 . . 1 . . . . . . . . 2067 1 38 . 1 1 83 83 ARG HH12 H 1 6.53 . . 1 . . . . . . . . 2067 1 39 . 1 1 83 83 ARG HH21 H 1 6.53 . . 1 . . . . . . . . 2067 1 40 . 1 1 83 83 ARG HH22 H 1 6.53 . . 1 . . . . . . . . 2067 1 41 . 1 1 84 84 ASN H H 1 8.94 . . 1 . . . . . . . . 2067 1 42 . 1 1 86 86 ASP H H 1 7.97 . . 1 . . . . . . . . 2067 1 43 . 1 1 87 87 ARG H H 1 9.44 . . 1 . . . . . . . . 2067 1 44 . 1 1 87 87 ARG HA H 1 5.67 . . 1 . . . . . . . . 2067 1 45 . 1 1 87 87 ARG HB2 H 1 1.69 . . 1 . . . . . . . . 2067 1 46 . 1 1 87 87 ARG HB3 H 1 1.69 . . 1 . . . . . . . . 2067 1 47 . 1 1 87 87 ARG HE H 1 7.85 . . 1 . . . . . . . . 2067 1 48 . 1 1 89 89 LEU HA H 1 5.93 . . 1 . . . . . . . . 2067 1 49 . 1 1 89 89 LEU HD11 H 1 .86 . . 2 . . . . . . . . 2067 1 50 . 1 1 89 89 LEU HD12 H 1 .86 . . 2 . . . . . . . . 2067 1 51 . 1 1 89 89 LEU HD13 H 1 .86 . . 2 . . . . . . . . 2067 1 52 . 1 1 89 89 LEU HD21 H 1 .53 . . 2 . . . . . . . . 2067 1 53 . 1 1 89 89 LEU HD22 H 1 .53 . . 2 . . . . . . . . 2067 1 54 . 1 1 89 89 LEU HD23 H 1 .53 . . 2 . . . . . . . . 2067 1 55 . 1 1 90 90 TYR H H 1 9.26 . . 1 . . . . . . . . 2067 1 56 . 1 1 96 96 ILE HA H 1 5.72 . . 1 . . . . . . . . 2067 1 57 . 1 1 97 97 TYR H H 1 10.33 . . 1 . . . . . . . . 2067 1 58 . 1 1 101 101 ASP HA H 1 4.88 . . 1 . . . . . . . . 2067 1 59 . 1 1 102 102 HIS H H 1 8.77 . . 1 . . . . . . . . 2067 1 60 . 1 1 102 102 HIS HA H 1 2.96 . . 1 . . . . . . . . 2067 1 61 . 1 1 102 102 HIS HB2 H 1 2.61 . . 1 . . . . . . . . 2067 1 62 . 1 1 102 102 HIS HB3 H 1 2.61 . . 1 . . . . . . . . 2067 1 63 . 1 1 102 102 HIS HD2 H 1 8.77 . . 1 . . . . . . . . 2067 1 64 . 1 1 102 102 HIS HE1 H 1 6.64 . . 1 . . . . . . . . 2067 1 65 . 1 1 103 103 TYR H H 1 7.66 . . 1 . . . . . . . . 2067 1 66 . 1 1 103 103 TYR HA H 1 3.25 . . 1 . . . . . . . . 2067 1 67 . 1 1 103 103 TYR HB2 H 1 3.53 . . 1 . . . . . . . . 2067 1 68 . 1 1 103 103 TYR HB3 H 1 3.53 . . 1 . . . . . . . . 2067 1 69 . 1 1 103 103 TYR HD1 H 1 6.7 . . 1 . . . . . . . . 2067 1 70 . 1 1 103 103 TYR HD2 H 1 6.7 . . 1 . . . . . . . . 2067 1 71 . 1 1 103 103 TYR HE1 H 1 6.46 . . 1 . . . . . . . . 2067 1 72 . 1 1 103 103 TYR HE2 H 1 6.46 . . 1 . . . . . . . . 2067 1 73 . 1 1 104 104 GLN H H 1 7.45 . . 1 . . . . . . . . 2067 1 74 . 1 1 105 105 THR H H 1 9.91 . . 1 . . . . . . . . 2067 1 75 . 1 1 108 108 LYS H H 1 8.99 . . 1 . . . . . . . . 2067 1 76 . 1 1 110 110 ARG H H 1 8.28 . . 1 . . . . . . . . 2067 1 stop_ save_