data_16170 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16170 _Entry.Title ; Barnase high pressure structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-02-11 _Entry.Accession_date 2009-02-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'For comparison to low pressure structure (pdb 2kf3)' _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 Mike Williamson . P. . 16170 2 David Wilton . J. . 16170 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16170 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID barnase . 16170 pressure . 16170 ribonuclease . 16170 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16170 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 387 16170 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 2 . . 2010-06-02 2009-02-11 update BMRB 'edit assembly name' 16170 1 . . 2009-09-04 2009-02-11 original author 'original release' 16170 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16169 'Barnase low pressure reference' 16170 BMRB 16171 'Barnase bound to d(CGAC), low pressure' 16170 BMRB 16172 'Barnase bound to d(CGAC), high pressure' 16170 PDB 1a2p 'wild type barnase' 16170 PDB 2kf3 'low pressure structure' 16170 PDB 2KF4 'BMRB Entry Tracking System' 16170 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16170 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19720037 _Citation.Full_citation . _Citation.Title 'Pressure-dependent structure changes in barnase on ligand binding reveal intermediate rate fluctuations' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 97 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1482 _Citation.Page_last 1490 _Citation.Year 2009 _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 David Wilton . J. . 16170 1 2 Ryo Kitahara . . . 16170 1 3 Kazuyuki Akasaka . . . 16170 1 4 Maya Pandya . J. . 16170 1 5 Mike Williamson . P. . 16170 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID barnase 16170 1 pressure 16170 1 ribonuclease 16170 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16170 _Assembly.ID 1 _Assembly.Name Barnase _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 barnase 1 $barnase A . yes native no no . . . 16170 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_barnase _Entity.Sf_category entity _Entity.Sf_framecode barnase _Entity.Entry_ID 16170 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VINTFDGVADYLQTYHKLPD NYITKSEAQALGWVASKGNL ADVAPGKSIGGDIFSNREGK LPGKSGRTWREADINYTSGF RNSDRILYSSDWLIYKTTDA YQTFTKIR ; _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation H102A _Entity.EC_number 3.1.27.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12132.562 _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 . . . . . 100.00 108 100.00 100.00 6.84e-72 . . . . 16170 1 2 no BMRB 16171 . barnase . . . . . 100.00 108 100.00 100.00 6.84e-72 . . . . 16170 1 3 no BMRB 16172 . barnase . . . . . 100.00 108 100.00 100.00 6.84e-72 . . . . 16170 1 4 no BMRB 2066 . barnase . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 5 no BMRB 2067 . barnase . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 6 no BMRB 2070 . barnase . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 7 no PDB 1A2P . "Barnase Wildtype Structure At 1.5 Angstroms Resolution" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 8 no PDB 1B20 . "Deletion Of A Buried Salt-Bridge In Barnase" . . . . . 100.00 110 98.15 98.15 3.32e-70 . . . . 16170 1 9 no PDB 1B21 . "Deletion Of A Buried Salt Bridge In Barnase" . . . . . 100.00 110 97.22 98.15 1.37e-69 . . . . 16170 1 10 no PDB 1B27 . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 11 no PDB 1B2S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 98.15 98.15 2.29e-70 . . . . 16170 1 12 no PDB 1B2U . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 98.15 98.15 2.29e-70 . . . . 16170 1 13 no PDB 1B2X . "Barnase Wildtype Structure At Ph 7.5 From A Cryo_cooled Crystal At 100k" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 14 no PDB 1B2Z . "Deletion Of A Buried Salt Bridge In Barnase" . . . . . 100.00 110 98.15 99.07 1.40e-70 . . . . 16170 1 15 no PDB 1B3S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 100.00 100.00 5.42e-72 . . . . 16170 1 16 no PDB 1BAN . "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" . . . . . 100.00 110 98.15 99.07 8.95e-71 . . . . 16170 1 17 no PDB 1BAO . "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" . . . . . 100.00 110 98.15 99.07 1.02e-70 . . . . 16170 1 18 no PDB 1BGS . "Recognition Between A Bacterial Ribonuclease, Barnase, And Its Natural Inhibitor, Barstar" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 19 no PDB 1BNE . "Barnase A43cS80C DISULFIDE MUTANT" . . . . . 100.00 110 97.22 97.22 3.35e-70 . . . . 16170 1 20 no PDB 1BNF . "Barnase T70cS92C DISULFIDE MUTANT" . . . . . 100.00 110 97.22 97.22 3.90e-70 . . . . 16170 1 21 no PDB 1BNG . "Barnase S85cH102C DISULFIDE MUTANT" . . . . . 100.00 110 98.15 98.15 4.36e-71 . . . . 16170 1 22 no PDB 1BNI . "Barnase Wildtype Structure At Ph 6.0" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 23 no PDB 1BNJ . "Barnase Wildtype Structure At Ph 9.0" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 24 no PDB 1BNR . Barnase . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 25 no PDB 1BNS . "Structural Studies Of Barnase Mutants" . . . . . 100.00 110 98.15 98.15 1.60e-70 . . . . 16170 1 26 no PDB 1BRG . "Crystallographic Analysis Of Phe->leu Substitution In The Hydrophobic Core Of Barnase" . . . . . 100.00 108 98.15 98.15 3.25e-70 . . . . 16170 1 27 no PDB 1BRH . "Barnase Mutant With Leu 14 Replaced By Ala" . . . . . 100.00 110 98.15 98.15 2.81e-70 . . . . 16170 1 28 no PDB 1BRI . "Barnase Mutant With Ile 76 Replaced By Ala" . . . . . 100.00 110 98.15 98.15 2.31e-70 . . . . 16170 1 29 no PDB 1BRJ . "Barnase Mutant With Ile 88 Replaced By Ala" . . . . . 100.00 110 98.15 98.15 2.31e-70 . . . . 16170 1 30 no PDB 1BRK . "Barnase Mutant With Ile 96 Replaced By Ala" . . . . . 100.00 110 98.15 98.15 2.31e-70 . . . . 16170 1 31 no PDB 1BRN . "Subsite Binding In An Rnase: Structure Of A Barnase- Tetranucleotide Complex At 1.76 Angstroms Resolution" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 32 no PDB 1BRS . "Protein-Protein Recognition: Crystal Structural Analysis Of A Barnase-Barstar Complex At 2.0-A Resolution" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 33 no PDB 1BSA . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 98.15 99.07 5.08e-71 . . . . 16170 1 34 no PDB 1BSB . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 98.15 99.07 5.08e-71 . . . . 16170 1 35 no PDB 1BSC . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 98.15 99.07 5.08e-71 . . . . 16170 1 36 no PDB 1BSD . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 98.15 99.07 5.08e-71 . . . . 16170 1 37 no PDB 1BSE . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 98.15 99.07 1.03e-70 . . . . 16170 1 38 no PDB 1FW7 . "Nmr Structure Of 15n-Labeled Barnase" . . . . . 100.00 110 99.07 99.07 4.31e-71 . . . . 16170 1 39 no PDB 1RNB . "Crystal Structure Of A Barnase-D(GpC) Complex At 1.9 Angstroms Resolution" . . . . . 100.00 110 97.22 99.07 9.87e-70 . . . . 16170 1 40 no PDB 1X1U . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 41 no PDB 1X1W . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 42 no PDB 1X1X . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 43 no PDB 1X1Y . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 99.07 99.07 4.04e-71 . . . . 16170 1 44 no PDB 1YVS . "Trimeric Domain Swapped Barnase" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 45 no PDB 2C4B . "Inhibitor Cystine Knot Protein Mcoeeti Fused To The Catalytically Inactive Barnase Mutant H102a" . . . . . 100.00 143 100.00 100.00 3.33e-72 . . . . 16170 1 46 no PDB 2F4Y . "Barnase Cross-Linked With Glutaraldehyde" . . . . . 100.00 108 99.07 99.07 5.15e-71 . . . . 16170 1 47 no PDB 2F56 . "Barnase Cross-Linked With Glutaraldehyde Soaked In 6m Urea" . . . . . 100.00 108 99.07 99.07 5.15e-71 . . . . 16170 1 48 no PDB 2F5M . "Cross-Linked Barnase Soaked In Bromo-Ethanol" . . . . . 100.00 108 99.07 99.07 5.15e-71 . . . . 16170 1 49 no PDB 2F5W . "Cross-Linked Barnase Soaked In 3 M Thiourea" . . . . . 100.00 108 99.07 99.07 5.15e-71 . . . . 16170 1 50 no PDB 2KF3 . "Barnase, Low Pressure Reference Nmr Structure" . . . . . 100.00 110 100.00 100.00 5.42e-72 . . . . 16170 1 51 no PDB 2KF4 . "Barnase High Pressure Structure" . . . . . 100.00 110 100.00 100.00 5.42e-72 . . . . 16170 1 52 no PDB 2KF5 . "Barnase Bound To D(Cgac), Low Pressure" . . . . . 100.00 110 100.00 100.00 5.42e-72 . . . . 16170 1 53 no PDB 2KF6 . "Barnase Bound To D(Cgac) High Pressure" . . . . . 100.00 110 100.00 100.00 5.42e-72 . . . . 16170 1 54 no PDB 2ZA4 . "Crystal Structural Analysis Of Barnase-barstar Complex" . . . . . 100.00 110 98.15 98.15 2.29e-70 . . . . 16170 1 55 no PDB 3KCH . "Baranase Crosslinked By Glutaraldehyde" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 56 no EMBL CAA31365 . "barnase [Bacillus amyloliquefaciens]" . . . . . 100.00 110 99.07 99.07 3.95e-71 . . . . 16170 1 57 no EMBL CBI44445 . "putative ribonuclease RBAM_031940 [Bacillus amyloliquefaciens DSM 7]" . . . . . 100.00 157 99.07 99.07 3.76e-72 . . . . 16170 1 58 no EMBL CCF06756 . "Ribonuclease Barnase [Bacillus methylotrophicus CAU B946]" . . . . . 100.00 157 97.22 98.15 2.58e-70 . . . . 16170 1 59 no EMBL CDG27389 . "Ribonuclease [Bacillus methylotrophicus UCMB5113]" . . . . . 100.00 149 97.22 98.15 8.92e-71 . . . . 16170 1 60 no EMBL COC83865 . "Ribonuclease precursor [Streptococcus pneumoniae]" . . . . . 100.00 157 97.22 98.15 2.58e-70 . . . . 16170 1 61 no GB AAA86441 . "barnase (RNase) precursor [Bacillus amyloliquefaciens]" . . . . . 100.00 149 99.07 99.07 5.30e-72 . . . . 16170 1 62 no GB AAC53661 . "barnase [synthetic construct]" . . . . . 100.00 111 99.07 99.07 3.42e-71 . . . . 16170 1 63 no GB AAP41137 . "barnase ribonuclease precursor [Cloning vector pHRBar-6]" . . . . . 100.00 131 99.07 99.07 1.51e-71 . . . . 16170 1 64 no GB AAS44581 . "barnase [Gene trapping vector pEU334AN]" . . . . . 100.00 111 98.15 98.15 6.51e-70 . . . . 16170 1 65 no GB AAS44589 . "barnase [Gene trapping vector pEU334bn]" . . . . . 100.00 111 98.15 98.15 6.51e-70 . . . . 16170 1 66 no PRF 1204204A . barnase . . . . . 100.00 157 99.07 99.07 3.23e-72 . . . . 16170 1 67 no PRF 721946A . RNase . . . . . 100.00 110 97.22 99.07 9.87e-70 . . . . 16170 1 68 no REF WP_003151497 . "MULTISPECIES: ribonuclease [Bacillus]" . . . . . 100.00 157 97.22 98.15 2.58e-70 . . . . 16170 1 69 no REF WP_013353722 . "MULTISPECIES: ribonuclease [Bacillus subtilis group]" . . . . . 100.00 157 99.07 99.07 3.76e-72 . . . . 16170 1 70 no REF WP_015387655 . "MULTISPECIES: ribonuclease [Bacillus]" . . . . . 100.00 157 97.22 98.15 8.22e-71 . . . . 16170 1 71 no REF WP_045512245 . "ribonuclease [Bacillus amyloliquefaciens]" . . . . . 100.00 157 98.15 98.15 1.85e-71 . . . . 16170 1 72 no SP P00648 . "RecName: Full=Ribonuclease; AltName: Full=Barnase; AltName: Full=RNase Ba; Flags: Precursor" . . . . . 100.00 157 99.07 99.07 3.23e-72 . . . . 16170 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ribonuclease 16170 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 3 VAL . 16170 1 2 4 ILE . 16170 1 3 5 ASN . 16170 1 4 6 THR . 16170 1 5 7 PHE . 16170 1 6 8 ASP . 16170 1 7 9 GLY . 16170 1 8 10 VAL . 16170 1 9 11 ALA . 16170 1 10 12 ASP . 16170 1 11 13 TYR . 16170 1 12 14 LEU . 16170 1 13 15 GLN . 16170 1 14 16 THR . 16170 1 15 17 TYR . 16170 1 16 18 HIS . 16170 1 17 19 LYS . 16170 1 18 20 LEU . 16170 1 19 21 PRO . 16170 1 20 22 ASP . 16170 1 21 23 ASN . 16170 1 22 24 TYR . 16170 1 23 25 ILE . 16170 1 24 26 THR . 16170 1 25 27 LYS . 16170 1 26 28 SER . 16170 1 27 29 GLU . 16170 1 28 30 ALA . 16170 1 29 31 GLN . 16170 1 30 32 ALA . 16170 1 31 33 LEU . 16170 1 32 34 GLY . 16170 1 33 35 TRP . 16170 1 34 36 VAL . 16170 1 35 37 ALA . 16170 1 36 38 SER . 16170 1 37 39 LYS . 16170 1 38 40 GLY . 16170 1 39 41 ASN . 16170 1 40 42 LEU . 16170 1 41 43 ALA . 16170 1 42 44 ASP . 16170 1 43 45 VAL . 16170 1 44 46 ALA . 16170 1 45 47 PRO . 16170 1 46 48 GLY . 16170 1 47 49 LYS . 16170 1 48 50 SER . 16170 1 49 51 ILE . 16170 1 50 52 GLY . 16170 1 51 53 GLY . 16170 1 52 54 ASP . 16170 1 53 55 ILE . 16170 1 54 56 PHE . 16170 1 55 57 SER . 16170 1 56 58 ASN . 16170 1 57 59 ARG . 16170 1 58 60 GLU . 16170 1 59 61 GLY . 16170 1 60 62 LYS . 16170 1 61 63 LEU . 16170 1 62 64 PRO . 16170 1 63 65 GLY . 16170 1 64 66 LYS . 16170 1 65 67 SER . 16170 1 66 68 GLY . 16170 1 67 69 ARG . 16170 1 68 70 THR . 16170 1 69 71 TRP . 16170 1 70 72 ARG . 16170 1 71 73 GLU . 16170 1 72 74 ALA . 16170 1 73 75 ASP . 16170 1 74 76 ILE . 16170 1 75 77 ASN . 16170 1 76 78 TYR . 16170 1 77 79 THR . 16170 1 78 80 SER . 16170 1 79 81 GLY . 16170 1 80 82 PHE . 16170 1 81 83 ARG . 16170 1 82 84 ASN . 16170 1 83 85 SER . 16170 1 84 86 ASP . 16170 1 85 87 ARG . 16170 1 86 88 ILE . 16170 1 87 89 LEU . 16170 1 88 90 TYR . 16170 1 89 91 SER . 16170 1 90 92 SER . 16170 1 91 93 ASP . 16170 1 92 94 TRP . 16170 1 93 95 LEU . 16170 1 94 96 ILE . 16170 1 95 97 TYR . 16170 1 96 98 LYS . 16170 1 97 99 THR . 16170 1 98 100 THR . 16170 1 99 101 ASP . 16170 1 100 102 ALA . 16170 1 101 103 TYR . 16170 1 102 104 GLN . 16170 1 103 105 THR . 16170 1 104 106 PHE . 16170 1 105 107 THR . 16170 1 106 108 LYS . 16170 1 107 109 ILE . 16170 1 108 110 ARG . 16170 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 16170 1 . ILE 2 2 16170 1 . ASN 3 3 16170 1 . THR 4 4 16170 1 . PHE 5 5 16170 1 . ASP 6 6 16170 1 . GLY 7 7 16170 1 . VAL 8 8 16170 1 . ALA 9 9 16170 1 . ASP 10 10 16170 1 . TYR 11 11 16170 1 . LEU 12 12 16170 1 . GLN 13 13 16170 1 . THR 14 14 16170 1 . TYR 15 15 16170 1 . HIS 16 16 16170 1 . LYS 17 17 16170 1 . LEU 18 18 16170 1 . PRO 19 19 16170 1 . ASP 20 20 16170 1 . ASN 21 21 16170 1 . TYR 22 22 16170 1 . ILE 23 23 16170 1 . THR 24 24 16170 1 . LYS 25 25 16170 1 . SER 26 26 16170 1 . GLU 27 27 16170 1 . ALA 28 28 16170 1 . GLN 29 29 16170 1 . ALA 30 30 16170 1 . LEU 31 31 16170 1 . GLY 32 32 16170 1 . TRP 33 33 16170 1 . VAL 34 34 16170 1 . ALA 35 35 16170 1 . SER 36 36 16170 1 . LYS 37 37 16170 1 . GLY 38 38 16170 1 . ASN 39 39 16170 1 . LEU 40 40 16170 1 . ALA 41 41 16170 1 . ASP 42 42 16170 1 . VAL 43 43 16170 1 . ALA 44 44 16170 1 . PRO 45 45 16170 1 . GLY 46 46 16170 1 . LYS 47 47 16170 1 . SER 48 48 16170 1 . ILE 49 49 16170 1 . GLY 50 50 16170 1 . GLY 51 51 16170 1 . ASP 52 52 16170 1 . ILE 53 53 16170 1 . PHE 54 54 16170 1 . SER 55 55 16170 1 . ASN 56 56 16170 1 . ARG 57 57 16170 1 . GLU 58 58 16170 1 . GLY 59 59 16170 1 . LYS 60 60 16170 1 . LEU 61 61 16170 1 . PRO 62 62 16170 1 . GLY 63 63 16170 1 . LYS 64 64 16170 1 . SER 65 65 16170 1 . GLY 66 66 16170 1 . ARG 67 67 16170 1 . THR 68 68 16170 1 . TRP 69 69 16170 1 . ARG 70 70 16170 1 . GLU 71 71 16170 1 . ALA 72 72 16170 1 . ASP 73 73 16170 1 . ILE 74 74 16170 1 . ASN 75 75 16170 1 . TYR 76 76 16170 1 . THR 77 77 16170 1 . SER 78 78 16170 1 . GLY 79 79 16170 1 . PHE 80 80 16170 1 . ARG 81 81 16170 1 . ASN 82 82 16170 1 . SER 83 83 16170 1 . ASP 84 84 16170 1 . ARG 85 85 16170 1 . ILE 86 86 16170 1 . LEU 87 87 16170 1 . TYR 88 88 16170 1 . SER 89 89 16170 1 . SER 90 90 16170 1 . ASP 91 91 16170 1 . TRP 92 92 16170 1 . LEU 93 93 16170 1 . ILE 94 94 16170 1 . TYR 95 95 16170 1 . LYS 96 96 16170 1 . THR 97 97 16170 1 . THR 98 98 16170 1 . ASP 99 99 16170 1 . ALA 100 100 16170 1 . TYR 101 101 16170 1 . GLN 102 102 16170 1 . THR 103 103 16170 1 . PHE 104 104 16170 1 . THR 105 105 16170 1 . LYS 106 106 16170 1 . ILE 107 107 16170 1 . ARG 108 108 16170 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 16170 _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' 'Bacillus amyloliquefaciens' . . Bacteria . Bacillus amyloliquefaciens . . . . . . . . . . . . . . . . . . . . . 16170 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 16170 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pQE-60 . . . . . . 16170 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16170 _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 barnase '[U-100% 13C; U-100% 15N]' . . 1 $barnase . . 1.1 . . mM . . . . 16170 1 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 16170 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16170 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16170 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 16170 _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 6.7 . pH 16170 1 pressure 2000 . atm 16170 1 temperature 298 . K 16170 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 16170 _Software.ID 1 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 16170 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16170 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 16170 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16170 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 800 . . . 16170 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 16170 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16170 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16170 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 16170 _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 internal direct 1.0 . . . . . . . . . 16170 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 16170 _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' . . . 16170 1 2 '2D 1H-13C HSQC' . . . 16170 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 VAL HB H 1 2.131 0.002 . 1 . . . . 3 VAL HB . 16170 1 2 . 1 1 2 2 ILE H H 1 8.017 0.002 . 1 . . . . 4 ILE HN . 16170 1 3 . 1 1 2 2 ILE HA H 1 3.916 0.002 . 1 . . . . 4 ILE HA . 16170 1 4 . 1 1 2 2 ILE HB H 1 1.453 0.002 . 1 . . . . 4 ILE HB . 16170 1 5 . 1 1 2 2 ILE HD11 H 1 0.890 0.002 . 1 . . . . 4 ILE HD1# . 16170 1 6 . 1 1 2 2 ILE HD12 H 1 0.890 0.002 . 1 . . . . 4 ILE HD1# . 16170 1 7 . 1 1 2 2 ILE HD13 H 1 0.890 0.002 . 1 . . . . 4 ILE HD1# . 16170 1 8 . 1 1 2 2 ILE HG21 H 1 0.670 0.002 . 1 . . . . 4 ILE HG2# . 16170 1 9 . 1 1 2 2 ILE HG22 H 1 0.670 0.002 . 1 . . . . 4 ILE HG2# . 16170 1 10 . 1 1 2 2 ILE HG23 H 1 0.670 0.002 . 1 . . . . 4 ILE HG2# . 16170 1 11 . 1 1 3 3 ASN H H 1 8.819 0.002 . 1 . . . . 5 ASN HN . 16170 1 12 . 1 1 3 3 ASN HA H 1 4.945 0.002 . 1 . . . . 5 ASN HA . 16170 1 13 . 1 1 4 4 THR H H 1 8.077 0.002 . 1 . . . . 6 THR HN . 16170 1 14 . 1 1 4 4 THR HG21 H 1 1.140 0.002 . 1 . . . . 6 THR HG2# . 16170 1 15 . 1 1 4 4 THR HG22 H 1 1.140 0.002 . 1 . . . . 6 THR HG2# . 16170 1 16 . 1 1 4 4 THR HG23 H 1 1.140 0.002 . 1 . . . . 6 THR HG2# . 16170 1 17 . 1 1 5 5 PHE H H 1 8.141 0.002 . 1 . . . . 7 PHE HN . 16170 1 18 . 1 1 5 5 PHE HA H 1 4.957 0.002 . 1 . . . . 7 PHE HA . 16170 1 19 . 1 1 6 6 ASP H H 1 7.801 0.002 . 1 . . . . 8 ASP HN . 16170 1 20 . 1 1 7 7 GLY H H 1 7.489 0.002 . 1 . . . . 9 GLY HN . 16170 1 21 . 1 1 8 8 VAL H H 1 8.108 0.002 . 1 . . . . 10 VAL HN . 16170 1 22 . 1 1 8 8 VAL HA H 1 3.803 0.002 . 1 . . . . 10 VAL HA . 16170 1 23 . 1 1 8 8 VAL HB H 1 2.400 0.002 . 1 . . . . 10 VAL HB . 16170 1 24 . 1 1 8 8 VAL HG11 H 1 0.416 0.002 . 2 . . . . 10 VAL HG1# . 16170 1 25 . 1 1 8 8 VAL HG12 H 1 0.416 0.002 . 2 . . . . 10 VAL HG1# . 16170 1 26 . 1 1 8 8 VAL HG13 H 1 0.416 0.002 . 2 . . . . 10 VAL HG1# . 16170 1 27 . 1 1 8 8 VAL HG21 H 1 0.554 0.002 . 2 . . . . 10 VAL HG2# . 16170 1 28 . 1 1 8 8 VAL HG22 H 1 0.554 0.002 . 2 . . . . 10 VAL HG2# . 16170 1 29 . 1 1 8 8 VAL HG23 H 1 0.554 0.002 . 2 . . . . 10 VAL HG2# . 16170 1 30 . 1 1 9 9 ALA H H 1 8.136 0.002 . 1 . . . . 11 ALA HN . 16170 1 31 . 1 1 9 9 ALA HA H 1 3.750 0.002 . 1 . . . . 11 ALA HA . 16170 1 32 . 1 1 9 9 ALA HB1 H 1 1.380 0.002 . 1 . . . . 11 ALA HB# . 16170 1 33 . 1 1 9 9 ALA HB2 H 1 1.380 0.002 . 1 . . . . 11 ALA HB# . 16170 1 34 . 1 1 9 9 ALA HB3 H 1 1.380 0.002 . 1 . . . . 11 ALA HB# . 16170 1 35 . 1 1 10 10 ASP H H 1 9.081 0.002 . 1 . . . . 12 ASP HN . 16170 1 36 . 1 1 11 11 TYR H H 1 8.182 0.002 . 1 . . . . 13 TYR HN . 16170 1 37 . 1 1 11 11 TYR HA H 1 4.976 0.002 . 1 . . . . 13 TYR HA . 16170 1 38 . 1 1 12 12 LEU H H 1 8.434 0.002 . 1 . . . . 14 LEU HN . 16170 1 39 . 1 1 12 12 LEU HD11 H 1 0.257 0.002 . 2 . . . . 14 LEU HD1# . 16170 1 40 . 1 1 12 12 LEU HD12 H 1 0.257 0.002 . 2 . . . . 14 LEU HD1# . 16170 1 41 . 1 1 12 12 LEU HD13 H 1 0.257 0.002 . 2 . . . . 14 LEU HD1# . 16170 1 42 . 1 1 12 12 LEU HD21 H 1 0.367 0.002 . 2 . . . . 14 LEU HD2# . 16170 1 43 . 1 1 12 12 LEU HD22 H 1 0.367 0.002 . 2 . . . . 14 LEU HD2# . 16170 1 44 . 1 1 12 12 LEU HD23 H 1 0.367 0.002 . 2 . . . . 14 LEU HD2# . 16170 1 45 . 1 1 12 12 LEU HG H 1 1.211 0.002 . 1 . . . . 14 LEU HG . 16170 1 46 . 1 1 13 13 GLN H H 1 9.502 0.002 . 1 . . . . 15 GLN HN . 16170 1 47 . 1 1 13 13 GLN HA H 1 3.950 0.002 . 1 . . . . 15 GLN HA . 16170 1 48 . 1 1 13 13 GLN HB2 H 1 1.859 0.002 . 2 . . . . 15 GLN HB1 . 16170 1 49 . 1 1 13 13 GLN HB3 H 1 1.961 0.002 . 2 . . . . 15 GLN HB2 . 16170 1 50 . 1 1 13 13 GLN HG2 H 1 1.935 0.002 . 2 . . . . 15 GLN HG1 . 16170 1 51 . 1 1 13 13 GLN HG3 H 1 0.992 0.002 . 2 . . . . 15 GLN HG2 . 16170 1 52 . 1 1 14 14 THR H H 1 7.709 0.002 . 1 . . . . 16 THR HN . 16170 1 53 . 1 1 14 14 THR HA H 1 4.232 0.002 . 1 . . . . 16 THR HA . 16170 1 54 . 1 1 14 14 THR HG21 H 1 0.640 0.002 . 1 . . . . 16 THR HG2# . 16170 1 55 . 1 1 14 14 THR HG22 H 1 0.640 0.002 . 1 . . . . 16 THR HG2# . 16170 1 56 . 1 1 14 14 THR HG23 H 1 0.640 0.002 . 1 . . . . 16 THR HG2# . 16170 1 57 . 1 1 15 15 TYR H H 1 8.474 0.002 . 1 . . . . 17 TYR HN . 16170 1 58 . 1 1 15 15 TYR HA H 1 5.212 0.002 . 1 . . . . 17 TYR HA . 16170 1 59 . 1 1 16 16 HIS H H 1 8.089 0.002 . 1 . . . . 18 HIS HN . 16170 1 60 . 1 1 16 16 HIS HA H 1 4.648 0.002 . 1 . . . . 18 HIS HA . 16170 1 61 . 1 1 16 16 HIS HB2 H 1 3.323 0.002 . 2 . . . . 18 HIS HB1 . 16170 1 62 . 1 1 16 16 HIS HB3 H 1 2.995 0.002 . 2 . . . . 18 HIS HB2 . 16170 1 63 . 1 1 17 17 LYS H H 1 7.836 0.002 . 1 . . . . 19 LYS HN . 16170 1 64 . 1 1 17 17 LYS HD2 H 1 1.702 0.002 . 2 . . . . 19 LYS HD1 . 16170 1 65 . 1 1 17 17 LYS HD3 H 1 1.699 0.002 . 2 . . . . 19 LYS HD2 . 16170 1 66 . 1 1 17 17 LYS HE2 H 1 2.366 0.002 . 2 . . . . 19 LYS HE1 . 16170 1 67 . 1 1 17 17 LYS HE3 H 1 2.602 0.002 . 2 . . . . 19 LYS HE2 . 16170 1 68 . 1 1 18 18 LEU H H 1 8.423 0.002 . 1 . . . . 20 LEU HN . 16170 1 69 . 1 1 18 18 LEU HA H 1 4.127 0.002 . 1 . . . . 20 LEU HA . 16170 1 70 . 1 1 18 18 LEU HD11 H 1 1.029 0.002 . 2 . . . . 20 LEU HD1# . 16170 1 71 . 1 1 18 18 LEU HD12 H 1 1.029 0.002 . 2 . . . . 20 LEU HD1# . 16170 1 72 . 1 1 18 18 LEU HD13 H 1 1.029 0.002 . 2 . . . . 20 LEU HD1# . 16170 1 73 . 1 1 18 18 LEU HD21 H 1 0.425 0.002 . 2 . . . . 20 LEU HD2# . 16170 1 74 . 1 1 18 18 LEU HD22 H 1 0.425 0.002 . 2 . . . . 20 LEU HD2# . 16170 1 75 . 1 1 18 18 LEU HD23 H 1 0.425 0.002 . 2 . . . . 20 LEU HD2# . 16170 1 76 . 1 1 18 18 LEU HG H 1 1.131 0.002 . 1 . . . . 20 LEU HG . 16170 1 77 . 1 1 19 19 PRO HA H 1 2.511 0.002 . 1 . . . . 21 PRO HA . 16170 1 78 . 1 1 19 19 PRO HB2 H 1 1.518 0.002 . 2 . . . . 21 PRO HB1 . 16170 1 79 . 1 1 19 19 PRO HB3 H 1 2.043 0.002 . 2 . . . . 21 PRO HB2 . 16170 1 80 . 1 1 20 20 ASP H H 1 7.747 0.002 . 1 . . . . 22 ASP HN . 16170 1 81 . 1 1 21 21 ASN H H 1 7.899 0.002 . 1 . . . . 23 ASN HN . 16170 1 82 . 1 1 22 22 TYR H H 1 8.495 0.002 . 1 . . . . 24 TYR HN . 16170 1 83 . 1 1 22 22 TYR HA H 1 5.286 0.002 . 1 . . . . 24 TYR HA . 16170 1 84 . 1 1 23 23 ILE H H 1 8.978 0.002 . 1 . . . . 25 ILE HN . 16170 1 85 . 1 1 23 23 ILE HB H 1 1.649 0.002 . 1 . . . . 25 ILE HB . 16170 1 86 . 1 1 23 23 ILE HD11 H 1 0.540 0.002 . 1 . . . . 25 ILE HD1# . 16170 1 87 . 1 1 23 23 ILE HD12 H 1 0.540 0.002 . 1 . . . . 25 ILE HD1# . 16170 1 88 . 1 1 23 23 ILE HD13 H 1 0.540 0.002 . 1 . . . . 25 ILE HD1# . 16170 1 89 . 1 1 23 23 ILE HG21 H 1 0.380 0.002 . 1 . . . . 25 ILE HG2# . 16170 1 90 . 1 1 23 23 ILE HG22 H 1 0.380 0.002 . 1 . . . . 25 ILE HG2# . 16170 1 91 . 1 1 23 23 ILE HG23 H 1 0.380 0.002 . 1 . . . . 25 ILE HG2# . 16170 1 92 . 1 1 24 24 THR H H 1 8.639 0.002 . 1 . . . . 26 THR HN . 16170 1 93 . 1 1 24 24 THR HA H 1 3.907 0.002 . 1 . . . . 26 THR HA . 16170 1 94 . 1 1 24 24 THR HG21 H 1 1.200 0.002 . 1 . . . . 26 THR HG2# . 16170 1 95 . 1 1 24 24 THR HG22 H 1 1.200 0.002 . 1 . . . . 26 THR HG2# . 16170 1 96 . 1 1 24 24 THR HG23 H 1 1.200 0.002 . 1 . . . . 26 THR HG2# . 16170 1 97 . 1 1 25 25 LYS H H 1 8.638 0.002 . 1 . . . . 27 LYS HN . 16170 1 98 . 1 1 25 25 LYS HA H 1 3.717 0.002 . 1 . . . . 27 LYS HA . 16170 1 99 . 1 1 25 25 LYS HD2 H 1 1.680 0.002 . 1 . . . . 27 LYS HD1 . 16170 1 100 . 1 1 25 25 LYS HD3 H 1 1.680 0.002 . 1 . . . . 27 LYS HD2 . 16170 1 101 . 1 1 25 25 LYS HE2 H 1 2.847 0.002 . 2 . . . . 27 LYS HE1 . 16170 1 102 . 1 1 25 25 LYS HE3 H 1 2.914 0.002 . 2 . . . . 27 LYS HE2 . 16170 1 103 . 1 1 26 26 SER HA H 1 3.980 0.002 . 1 . . . . 28 SER HA . 16170 1 104 . 1 1 26 26 SER HB2 H 1 3.786 0.002 . 2 . . . . 28 SER HB1 . 16170 1 105 . 1 1 26 26 SER HB3 H 1 3.646 0.002 . 2 . . . . 28 SER HB2 . 16170 1 106 . 1 1 27 27 GLU H H 1 7.974 0.002 . 1 . . . . 29 GLU HN . 16170 1 107 . 1 1 27 27 GLU HA H 1 3.937 0.002 . 1 . . . . 29 GLU HA . 16170 1 108 . 1 1 27 27 GLU HB2 H 1 1.933 0.002 . 1 . . . . 29 GLU HB1 . 16170 1 109 . 1 1 27 27 GLU HB3 H 1 1.933 0.002 . 1 . . . . 29 GLU HB2 . 16170 1 110 . 1 1 28 28 ALA H H 1 8.023 0.002 . 1 . . . . 30 ALA HN . 16170 1 111 . 1 1 28 28 ALA HA H 1 3.486 0.002 . 1 . . . . 30 ALA HA . 16170 1 112 . 1 1 28 28 ALA HB1 H 1 0.640 0.002 . 1 . . . . 30 ALA HB# . 16170 1 113 . 1 1 28 28 ALA HB2 H 1 0.640 0.002 . 1 . . . . 30 ALA HB# . 16170 1 114 . 1 1 28 28 ALA HB3 H 1 0.640 0.002 . 1 . . . . 30 ALA HB# . 16170 1 115 . 1 1 29 29 GLN H H 1 8.907 0.002 . 1 . . . . 31 GLN HN . 16170 1 116 . 1 1 29 29 GLN HB2 H 1 2.146 0.002 . 2 . . . . 31 GLN HB1 . 16170 1 117 . 1 1 29 29 GLN HB3 H 1 2.667 0.002 . 2 . . . . 31 GLN HB2 . 16170 1 118 . 1 1 29 29 GLN HG2 H 1 2.470 0.002 . 2 . . . . 31 GLN HG1 . 16170 1 119 . 1 1 29 29 GLN HG3 H 1 2.547 0.002 . 2 . . . . 31 GLN HG2 . 16170 1 120 . 1 1 30 30 ALA H H 1 8.640 0.002 . 1 . . . . 32 ALA HN . 16170 1 121 . 1 1 30 30 ALA HA H 1 4.131 0.002 . 1 . . . . 32 ALA HA . 16170 1 122 . 1 1 30 30 ALA HB1 H 1 1.560 0.002 . 1 . . . . 32 ALA HB# . 16170 1 123 . 1 1 30 30 ALA HB2 H 1 1.560 0.002 . 1 . . . . 32 ALA HB# . 16170 1 124 . 1 1 30 30 ALA HB3 H 1 1.560 0.002 . 1 . . . . 32 ALA HB# . 16170 1 125 . 1 1 31 31 LEU H H 1 8.341 0.002 . 1 . . . . 33 LEU HN . 16170 1 126 . 1 1 31 31 LEU HD11 H 1 0.888 0.002 . 2 . . . . 33 LEU HD1# . 16170 1 127 . 1 1 31 31 LEU HD12 H 1 0.888 0.002 . 2 . . . . 33 LEU HD1# . 16170 1 128 . 1 1 31 31 LEU HD13 H 1 0.888 0.002 . 2 . . . . 33 LEU HD1# . 16170 1 129 . 1 1 31 31 LEU HD21 H 1 0.634 0.002 . 2 . . . . 33 LEU HD2# . 16170 1 130 . 1 1 31 31 LEU HD22 H 1 0.634 0.002 . 2 . . . . 33 LEU HD2# . 16170 1 131 . 1 1 31 31 LEU HD23 H 1 0.634 0.002 . 2 . . . . 33 LEU HD2# . 16170 1 132 . 1 1 32 32 GLY H H 1 7.667 0.002 . 1 . . . . 34 GLY HN . 16170 1 133 . 1 1 33 33 TRP H H 1 8.778 0.002 . 1 . . . . 35 TRP HN . 16170 1 134 . 1 1 34 34 VAL H H 1 8.322 0.002 . 1 . . . . 36 VAL HN . 16170 1 135 . 1 1 34 34 VAL HA H 1 4.293 0.002 . 1 . . . . 36 VAL HA . 16170 1 136 . 1 1 34 34 VAL HB H 1 1.988 0.002 . 1 . . . . 36 VAL HB . 16170 1 137 . 1 1 35 35 ALA H H 1 8.303 0.002 . 1 . . . . 37 ALA HN . 16170 1 138 . 1 1 35 35 ALA HA H 1 3.753 0.002 . 1 . . . . 37 ALA HA . 16170 1 139 . 1 1 35 35 ALA HB1 H 1 1.450 0.002 . 1 . . . . 37 ALA HB# . 16170 1 140 . 1 1 35 35 ALA HB2 H 1 1.450 0.002 . 1 . . . . 37 ALA HB# . 16170 1 141 . 1 1 35 35 ALA HB3 H 1 1.450 0.002 . 1 . . . . 37 ALA HB# . 16170 1 142 . 1 1 36 36 SER HA H 1 4.075 0.002 . 1 . . . . 38 SER HA . 16170 1 143 . 1 1 36 36 SER HB2 H 1 3.853 0.002 . 2 . . . . 38 SER HB1 . 16170 1 144 . 1 1 36 36 SER HB3 H 1 3.924 0.002 . 2 . . . . 38 SER HB2 . 16170 1 145 . 1 1 37 37 LYS H H 1 7.277 0.002 . 1 . . . . 39 LYS HN . 16170 1 146 . 1 1 37 37 LYS HB2 H 1 1.722 0.002 . 2 . . . . 39 LYS HB1 . 16170 1 147 . 1 1 37 37 LYS HB3 H 1 1.720 0.002 . 2 . . . . 39 LYS HB2 . 16170 1 148 . 1 1 38 38 GLY H H 1 9.011 0.002 . 1 . . . . 40 GLY HN . 16170 1 149 . 1 1 39 39 ASN H H 1 7.584 0.002 . 1 . . . . 41 ASN HN . 16170 1 150 . 1 1 40 40 LEU H H 1 9.314 0.002 . 1 . . . . 42 LEU HN . 16170 1 151 . 1 1 40 40 LEU HD11 H 1 0.505 0.002 . 2 . . . . 42 LEU HD1# . 16170 1 152 . 1 1 40 40 LEU HD12 H 1 0.505 0.002 . 2 . . . . 42 LEU HD1# . 16170 1 153 . 1 1 40 40 LEU HD13 H 1 0.505 0.002 . 2 . . . . 42 LEU HD1# . 16170 1 154 . 1 1 40 40 LEU HD21 H 1 -0.092 0.002 . 2 . . . . 42 LEU HD2# . 16170 1 155 . 1 1 40 40 LEU HD22 H 1 -0.092 0.002 . 2 . . . . 42 LEU HD2# . 16170 1 156 . 1 1 40 40 LEU HD23 H 1 -0.092 0.002 . 2 . . . . 42 LEU HD2# . 16170 1 157 . 1 1 41 41 ALA H H 1 8.793 0.002 . 1 . . . . 43 ALA HN . 16170 1 158 . 1 1 41 41 ALA HA H 1 4.248 0.002 . 1 . . . . 43 ALA HA . 16170 1 159 . 1 1 41 41 ALA HB1 H 1 1.820 0.002 . 1 . . . . 43 ALA HB# . 16170 1 160 . 1 1 41 41 ALA HB2 H 1 1.820 0.002 . 1 . . . . 43 ALA HB# . 16170 1 161 . 1 1 41 41 ALA HB3 H 1 1.820 0.002 . 1 . . . . 43 ALA HB# . 16170 1 162 . 1 1 42 42 ASP H H 1 7.982 0.002 . 1 . . . . 44 ASP HN . 16170 1 163 . 1 1 42 42 ASP HA H 1 4.618 0.002 . 1 . . . . 44 ASP HA . 16170 1 164 . 1 1 43 43 VAL H H 1 7.881 0.002 . 1 . . . . 45 VAL HN . 16170 1 165 . 1 1 43 43 VAL HA H 1 3.912 0.002 . 1 . . . . 45 VAL HA . 16170 1 166 . 1 1 43 43 VAL HB H 1 2.074 0.002 . 1 . . . . 45 VAL HB . 16170 1 167 . 1 1 43 43 VAL HG11 H 1 0.885 0.002 . 2 . . . . 45 VAL HG1# . 16170 1 168 . 1 1 43 43 VAL HG12 H 1 0.885 0.002 . 2 . . . . 45 VAL HG1# . 16170 1 169 . 1 1 43 43 VAL HG13 H 1 0.885 0.002 . 2 . . . . 45 VAL HG1# . 16170 1 170 . 1 1 43 43 VAL HG21 H 1 0.690 0.002 . 2 . . . . 45 VAL HG2# . 16170 1 171 . 1 1 43 43 VAL HG22 H 1 0.690 0.002 . 2 . . . . 45 VAL HG2# . 16170 1 172 . 1 1 43 43 VAL HG23 H 1 0.690 0.002 . 2 . . . . 45 VAL HG2# . 16170 1 173 . 1 1 44 44 ALA H H 1 7.478 0.002 . 1 . . . . 46 ALA HN . 16170 1 174 . 1 1 44 44 ALA HB1 H 1 1.010 0.002 . 1 . . . . 46 ALA HB# . 16170 1 175 . 1 1 44 44 ALA HB2 H 1 1.010 0.002 . 1 . . . . 46 ALA HB# . 16170 1 176 . 1 1 44 44 ALA HB3 H 1 1.010 0.002 . 1 . . . . 46 ALA HB# . 16170 1 177 . 1 1 45 45 PRO HB2 H 1 2.373 0.002 . 2 . . . . 47 PRO HB1 . 16170 1 178 . 1 1 45 45 PRO HB3 H 1 2.203 0.002 . 2 . . . . 47 PRO HB2 . 16170 1 179 . 1 1 45 45 PRO HD2 H 1 3.349 0.002 . 2 . . . . 47 PRO HD1 . 16170 1 180 . 1 1 45 45 PRO HD3 H 1 3.595 0.002 . 2 . . . . 47 PRO HD2 . 16170 1 181 . 1 1 45 45 PRO HG2 H 1 2.435 0.002 . 2 . . . . 47 PRO HG1 . 16170 1 182 . 1 1 45 45 PRO HG3 H 1 2.093 0.002 . 2 . . . . 47 PRO HG2 . 16170 1 183 . 1 1 46 46 GLY H H 1 8.954 0.002 . 1 . . . . 48 GLY HN . 16170 1 184 . 1 1 47 47 LYS H H 1 8.346 0.002 . 1 . . . . 49 LYS HN . 16170 1 185 . 1 1 47 47 LYS HA H 1 4.408 0.002 . 1 . . . . 49 LYS HA . 16170 1 186 . 1 1 47 47 LYS HD2 H 1 1.912 0.002 . 2 . . . . 49 LYS HD1 . 16170 1 187 . 1 1 47 47 LYS HD3 H 1 1.319 0.002 . 2 . . . . 49 LYS HD2 . 16170 1 188 . 1 1 47 47 LYS HE2 H 1 2.921 0.002 . 2 . . . . 49 LYS HE1 . 16170 1 189 . 1 1 47 47 LYS HE3 H 1 2.975 0.002 . 2 . . . . 49 LYS HE2 . 16170 1 190 . 1 1 47 47 LYS HG2 H 1 0.786 0.002 . 2 . . . . 49 LYS HG1 . 16170 1 191 . 1 1 47 47 LYS HG3 H 1 -0.005 0.002 . 2 . . . . 49 LYS HG2 . 16170 1 192 . 1 1 48 48 SER H H 1 8.509 0.002 . 1 . . . . 50 SER HN . 16170 1 193 . 1 1 48 48 SER HA H 1 4.056 0.002 . 1 . . . . 50 SER HA . 16170 1 194 . 1 1 49 49 ILE HB H 1 1.652 0.002 . 1 . . . . 51 ILE HB . 16170 1 195 . 1 1 49 49 ILE HD11 H 1 -0.020 0.002 . 1 . . . . 51 ILE HD1# . 16170 1 196 . 1 1 49 49 ILE HD12 H 1 -0.020 0.002 . 1 . . . . 51 ILE HD1# . 16170 1 197 . 1 1 49 49 ILE HD13 H 1 -0.020 0.002 . 1 . . . . 51 ILE HD1# . 16170 1 198 . 1 1 49 49 ILE HG21 H 1 0.610 0.002 . 1 . . . . 51 ILE HG2# . 16170 1 199 . 1 1 49 49 ILE HG22 H 1 0.610 0.002 . 1 . . . . 51 ILE HG2# . 16170 1 200 . 1 1 49 49 ILE HG23 H 1 0.610 0.002 . 1 . . . . 51 ILE HG2# . 16170 1 201 . 1 1 51 51 GLY H H 1 9.385 0.002 . 1 . . . . 53 GLY HN . 16170 1 202 . 1 1 52 52 ASP H H 1 8.222 0.002 . 1 . . . . 54 ASP HN . 16170 1 203 . 1 1 53 53 ILE H H 1 8.603 0.002 . 1 . . . . 55 ILE HN . 16170 1 204 . 1 1 53 53 ILE HA H 1 5.029 0.002 . 1 . . . . 55 ILE HA . 16170 1 205 . 1 1 53 53 ILE HB H 1 2.018 0.002 . 1 . . . . 55 ILE HB . 16170 1 206 . 1 1 53 53 ILE HD11 H 1 0.780 0.002 . 1 . . . . 55 ILE HD1# . 16170 1 207 . 1 1 53 53 ILE HD12 H 1 0.780 0.002 . 1 . . . . 55 ILE HD1# . 16170 1 208 . 1 1 53 53 ILE HD13 H 1 0.780 0.002 . 1 . . . . 55 ILE HD1# . 16170 1 209 . 1 1 53 53 ILE HG12 H 1 1.155 0.002 . 2 . . . . 55 ILE HG11 . 16170 1 210 . 1 1 53 53 ILE HG13 H 1 1.261 0.002 . 2 . . . . 55 ILE HG12 . 16170 1 211 . 1 1 53 53 ILE HG21 H 1 0.970 0.002 . 1 . . . . 55 ILE HG2# . 16170 1 212 . 1 1 53 53 ILE HG22 H 1 0.970 0.002 . 1 . . . . 55 ILE HG2# . 16170 1 213 . 1 1 53 53 ILE HG23 H 1 0.970 0.002 . 1 . . . . 55 ILE HG2# . 16170 1 214 . 1 1 54 54 PHE H H 1 8.687 0.002 . 1 . . . . 56 PHE HN . 16170 1 215 . 1 1 55 55 SER HA H 1 4.300 0.002 . 1 . . . . 57 SER HA . 16170 1 216 . 1 1 56 56 ASN HA H 1 4.613 0.002 . 1 . . . . 58 ASN HA . 16170 1 217 . 1 1 57 57 ARG HA H 1 4.215 0.002 . 1 . . . . 59 ARG HA . 16170 1 218 . 1 1 57 57 ARG HB2 H 1 1.802 0.002 . 2 . . . . 59 ARG HB1 . 16170 1 219 . 1 1 57 57 ARG HB3 H 1 1.525 0.002 . 2 . . . . 59 ARG HB2 . 16170 1 220 . 1 1 57 57 ARG HD2 H 1 3.203 0.002 . 2 . . . . 59 ARG HD1 . 16170 1 221 . 1 1 57 57 ARG HD3 H 1 3.153 0.002 . 2 . . . . 59 ARG HD2 . 16170 1 222 . 1 1 58 58 GLU H H 1 7.385 0.002 . 1 . . . . 60 GLU HN . 16170 1 223 . 1 1 58 58 GLU HA H 1 4.282 0.002 . 1 . . . . 60 GLU HA . 16170 1 224 . 1 1 59 59 GLY H H 1 8.406 0.002 . 1 . . . . 61 GLY HN . 16170 1 225 . 1 1 60 60 LYS H H 1 7.991 0.002 . 1 . . . . 62 LYS HN . 16170 1 226 . 1 1 61 61 LEU H H 1 7.358 0.002 . 1 . . . . 63 LEU HN . 16170 1 227 . 1 1 61 61 LEU HA H 1 3.519 0.002 . 1 . . . . 63 LEU HA . 16170 1 228 . 1 1 61 61 LEU HD11 H 1 -0.170 0.002 . 2 . . . . 63 LEU HD1# . 16170 1 229 . 1 1 61 61 LEU HD12 H 1 -0.170 0.002 . 2 . . . . 63 LEU HD1# . 16170 1 230 . 1 1 61 61 LEU HD13 H 1 -0.170 0.002 . 2 . . . . 63 LEU HD1# . 16170 1 231 . 1 1 61 61 LEU HD21 H 1 -1.596 0.002 . 2 . . . . 63 LEU HD2# . 16170 1 232 . 1 1 61 61 LEU HD22 H 1 -1.596 0.002 . 2 . . . . 63 LEU HD2# . 16170 1 233 . 1 1 61 61 LEU HD23 H 1 -1.596 0.002 . 2 . . . . 63 LEU HD2# . 16170 1 234 . 1 1 61 61 LEU HG H 1 -0.165 0.002 . 1 . . . . 63 LEU HG . 16170 1 235 . 1 1 62 62 PRO HB2 H 1 2.176 0.002 . 2 . . . . 64 PRO HB1 . 16170 1 236 . 1 1 62 62 PRO HB3 H 1 2.336 0.002 . 2 . . . . 64 PRO HB2 . 16170 1 237 . 1 1 62 62 PRO HD2 H 1 3.462 0.002 . 2 . . . . 64 PRO HD1 . 16170 1 238 . 1 1 62 62 PRO HD3 H 1 3.223 0.002 . 2 . . . . 64 PRO HD2 . 16170 1 239 . 1 1 62 62 PRO HG2 H 1 2.158 0.002 . 2 . . . . 64 PRO HG1 . 16170 1 240 . 1 1 62 62 PRO HG3 H 1 2.372 0.002 . 2 . . . . 64 PRO HG2 . 16170 1 241 . 1 1 63 63 GLY H H 1 8.552 0.002 . 1 . . . . 65 GLY HN . 16170 1 242 . 1 1 64 64 LYS H H 1 8.528 0.002 . 1 . . . . 66 LYS HN . 16170 1 243 . 1 1 64 64 LYS HA H 1 4.105 0.002 . 1 . . . . 66 LYS HA . 16170 1 244 . 1 1 64 64 LYS HB2 H 1 1.306 0.002 . 2 . . . . 66 LYS HB1 . 16170 1 245 . 1 1 64 64 LYS HB3 H 1 1.905 0.002 . 2 . . . . 66 LYS HB2 . 16170 1 246 . 1 1 64 64 LYS HG2 H 1 1.267 0.002 . 2 . . . . 66 LYS HG1 . 16170 1 247 . 1 1 64 64 LYS HG3 H 1 0.586 0.002 . 2 . . . . 66 LYS HG2 . 16170 1 248 . 1 1 67 67 ARG H H 1 8.429 0.002 . 1 . . . . 69 ARG HN . 16170 1 249 . 1 1 68 68 THR H H 1 8.309 0.002 . 1 . . . . 70 THR HN . 16170 1 250 . 1 1 68 68 THR HA H 1 4.517 0.002 . 1 . . . . 70 THR HA . 16170 1 251 . 1 1 68 68 THR HG21 H 1 1.180 0.002 . 1 . . . . 70 THR HG2# . 16170 1 252 . 1 1 68 68 THR HG22 H 1 1.180 0.002 . 1 . . . . 70 THR HG2# . 16170 1 253 . 1 1 68 68 THR HG23 H 1 1.180 0.002 . 1 . . . . 70 THR HG2# . 16170 1 254 . 1 1 69 69 TRP H H 1 8.402 0.002 . 1 . . . . 71 TRP HN . 16170 1 255 . 1 1 70 70 ARG H H 1 8.658 0.002 . 1 . . . . 72 ARG HN . 16170 1 256 . 1 1 71 71 GLU H H 1 8.205 0.002 . 1 . . . . 73 GLU HN . 16170 1 257 . 1 1 71 71 GLU HA H 1 5.212 0.002 . 1 . . . . 73 GLU HA . 16170 1 258 . 1 1 72 72 ALA H H 1 9.045 0.002 . 1 . . . . 74 ALA HN . 16170 1 259 . 1 1 72 72 ALA HA H 1 4.980 0.002 . 1 . . . . 74 ALA HA . 16170 1 260 . 1 1 72 72 ALA HB1 H 1 1.260 0.002 . 1 . . . . 74 ALA HB# . 16170 1 261 . 1 1 72 72 ALA HB2 H 1 1.260 0.002 . 1 . . . . 74 ALA HB# . 16170 1 262 . 1 1 72 72 ALA HB3 H 1 1.260 0.002 . 1 . . . . 74 ALA HB# . 16170 1 263 . 1 1 73 73 ASP H H 1 9.904 0.002 . 1 . . . . 75 ASP HN . 16170 1 264 . 1 1 74 74 ILE H H 1 8.738 0.002 . 1 . . . . 76 ILE HN . 16170 1 265 . 1 1 74 74 ILE HA H 1 4.482 0.002 . 1 . . . . 76 ILE HA . 16170 1 266 . 1 1 74 74 ILE HB H 1 1.560 0.002 . 1 . . . . 76 ILE HB . 16170 1 267 . 1 1 74 74 ILE HD11 H 1 0.620 0.002 . 1 . . . . 76 ILE HD1# . 16170 1 268 . 1 1 74 74 ILE HD12 H 1 0.620 0.002 . 1 . . . . 76 ILE HD1# . 16170 1 269 . 1 1 74 74 ILE HD13 H 1 0.620 0.002 . 1 . . . . 76 ILE HD1# . 16170 1 270 . 1 1 74 74 ILE HG21 H 1 1.210 0.002 . 1 . . . . 76 ILE HG2# . 16170 1 271 . 1 1 74 74 ILE HG22 H 1 1.210 0.002 . 1 . . . . 76 ILE HG2# . 16170 1 272 . 1 1 74 74 ILE HG23 H 1 1.210 0.002 . 1 . . . . 76 ILE HG2# . 16170 1 273 . 1 1 75 75 ASN H H 1 9.844 0.002 . 1 . . . . 77 ASN HN . 16170 1 274 . 1 1 75 75 ASN HA H 1 4.454 0.002 . 1 . . . . 77 ASN HA . 16170 1 275 . 1 1 76 76 TYR HA H 1 5.496 0.002 . 1 . . . . 78 TYR HA . 16170 1 276 . 1 1 77 77 THR H H 1 6.869 0.002 . 1 . . . . 79 THR HN . 16170 1 277 . 1 1 77 77 THR HA H 1 3.979 0.002 . 1 . . . . 79 THR HA . 16170 1 278 . 1 1 77 77 THR HG21 H 1 0.710 0.002 . 1 . . . . 79 THR HG2# . 16170 1 279 . 1 1 77 77 THR HG22 H 1 0.710 0.002 . 1 . . . . 79 THR HG2# . 16170 1 280 . 1 1 77 77 THR HG23 H 1 0.710 0.002 . 1 . . . . 79 THR HG2# . 16170 1 281 . 1 1 78 78 SER H H 1 8.027 0.002 . 1 . . . . 80 SER HN . 16170 1 282 . 1 1 78 78 SER HA H 1 4.740 0.002 . 1 . . . . 80 SER HA . 16170 1 283 . 1 1 78 78 SER HB2 H 1 3.602 0.002 . 2 . . . . 80 SER HB1 . 16170 1 284 . 1 1 78 78 SER HB3 H 1 4.004 0.002 . 2 . . . . 80 SER HB2 . 16170 1 285 . 1 1 79 79 GLY H H 1 9.090 0.002 . 1 . . . . 81 GLY HN . 16170 1 286 . 1 1 81 81 ARG H H 1 6.572 0.002 . 1 . . . . 83 ARG HN . 16170 1 287 . 1 1 81 81 ARG HA H 1 4.153 0.002 . 1 . . . . 83 ARG HA . 16170 1 288 . 1 1 82 82 ASN HA H 1 4.734 0.002 . 1 . . . . 84 ASN HA . 16170 1 289 . 1 1 83 83 SER H H 1 8.698 0.002 . 1 . . . . 85 SER HN . 16170 1 290 . 1 1 83 83 SER HB2 H 1 3.640 0.002 . 2 . . . . 85 SER HB1 . 16170 1 291 . 1 1 83 83 SER HB3 H 1 3.614 0.002 . 2 . . . . 85 SER HB2 . 16170 1 292 . 1 1 84 84 ASP H H 1 7.654 0.002 . 1 . . . . 86 ASP HN . 16170 1 293 . 1 1 84 84 ASP HA H 1 4.886 0.002 . 1 . . . . 86 ASP HA . 16170 1 294 . 1 1 85 85 ARG H H 1 8.176 0.002 . 1 . . . . 87 ARG HN . 16170 1 295 . 1 1 86 86 ILE H H 1 9.110 0.002 . 1 . . . . 88 ILE HN . 16170 1 296 . 1 1 86 86 ILE HA H 1 5.251 0.002 . 1 . . . . 88 ILE HA . 16170 1 297 . 1 1 86 86 ILE HB H 1 1.840 0.002 . 1 . . . . 88 ILE HB . 16170 1 298 . 1 1 86 86 ILE HD11 H 1 0.760 0.002 . 1 . . . . 88 ILE HD1# . 16170 1 299 . 1 1 86 86 ILE HD12 H 1 0.760 0.002 . 1 . . . . 88 ILE HD1# . 16170 1 300 . 1 1 86 86 ILE HD13 H 1 0.760 0.002 . 1 . . . . 88 ILE HD1# . 16170 1 301 . 1 1 86 86 ILE HG21 H 1 0.990 0.002 . 1 . . . . 88 ILE HG2# . 16170 1 302 . 1 1 86 86 ILE HG22 H 1 0.990 0.002 . 1 . . . . 88 ILE HG2# . 16170 1 303 . 1 1 86 86 ILE HG23 H 1 0.990 0.002 . 1 . . . . 88 ILE HG2# . 16170 1 304 . 1 1 87 87 LEU H H 1 9.759 0.002 . 1 . . . . 89 LEU HN . 16170 1 305 . 1 1 87 87 LEU HA H 1 5.392 0.002 . 1 . . . . 89 LEU HA . 16170 1 306 . 1 1 87 87 LEU HD11 H 1 0.287 0.002 . 2 . . . . 89 LEU HD1# . 16170 1 307 . 1 1 87 87 LEU HD12 H 1 0.287 0.002 . 2 . . . . 89 LEU HD1# . 16170 1 308 . 1 1 87 87 LEU HD13 H 1 0.287 0.002 . 2 . . . . 89 LEU HD1# . 16170 1 309 . 1 1 87 87 LEU HD21 H 1 0.940 0.002 . 2 . . . . 89 LEU HD2# . 16170 1 310 . 1 1 87 87 LEU HD22 H 1 0.940 0.002 . 2 . . . . 89 LEU HD2# . 16170 1 311 . 1 1 87 87 LEU HD23 H 1 0.940 0.002 . 2 . . . . 89 LEU HD2# . 16170 1 312 . 1 1 87 87 LEU HG H 1 0.695 0.002 . 1 . . . . 89 LEU HG . 16170 1 313 . 1 1 88 88 TYR H H 1 8.579 0.002 . 1 . . . . 90 TYR HN . 16170 1 314 . 1 1 88 88 TYR HA H 1 6.322 0.002 . 1 . . . . 90 TYR HA . 16170 1 315 . 1 1 89 89 SER H H 1 8.775 0.002 . 1 . . . . 91 SER HN . 16170 1 316 . 1 1 90 90 SER H H 1 8.966 0.002 . 1 . . . . 92 SER HN . 16170 1 317 . 1 1 90 90 SER HA H 1 4.243 0.002 . 1 . . . . 92 SER HA . 16170 1 318 . 1 1 91 91 ASP H H 1 7.260 0.002 . 1 . . . . 93 ASP HN . 16170 1 319 . 1 1 92 92 TRP H H 1 7.050 0.002 . 1 . . . . 94 TRP HN . 16170 1 320 . 1 1 92 92 TRP HA H 1 4.709 0.002 . 1 . . . . 94 TRP HA . 16170 1 321 . 1 1 93 93 LEU H H 1 7.534 0.002 . 1 . . . . 95 LEU HN . 16170 1 322 . 1 1 93 93 LEU HD11 H 1 0.931 0.002 . 2 . . . . 95 LEU HD1# . 16170 1 323 . 1 1 93 93 LEU HD12 H 1 0.931 0.002 . 2 . . . . 95 LEU HD1# . 16170 1 324 . 1 1 93 93 LEU HD13 H 1 0.931 0.002 . 2 . . . . 95 LEU HD1# . 16170 1 325 . 1 1 93 93 LEU HD21 H 1 0.976 0.002 . 2 . . . . 95 LEU HD2# . 16170 1 326 . 1 1 93 93 LEU HD22 H 1 0.976 0.002 . 2 . . . . 95 LEU HD2# . 16170 1 327 . 1 1 93 93 LEU HD23 H 1 0.976 0.002 . 2 . . . . 95 LEU HD2# . 16170 1 328 . 1 1 94 94 ILE H H 1 8.651 0.002 . 1 . . . . 96 ILE HN . 16170 1 329 . 1 1 94 94 ILE HA H 1 5.208 0.002 . 1 . . . . 96 ILE HA . 16170 1 330 . 1 1 94 94 ILE HB H 1 2.045 0.002 . 1 . . . . 96 ILE HB . 16170 1 331 . 1 1 94 94 ILE HD11 H 1 0.500 0.002 . 1 . . . . 96 ILE HD1# . 16170 1 332 . 1 1 94 94 ILE HD12 H 1 0.500 0.002 . 1 . . . . 96 ILE HD1# . 16170 1 333 . 1 1 94 94 ILE HD13 H 1 0.500 0.002 . 1 . . . . 96 ILE HD1# . 16170 1 334 . 1 1 94 94 ILE HG21 H 1 0.850 0.002 . 1 . . . . 96 ILE HG2# . 16170 1 335 . 1 1 94 94 ILE HG22 H 1 0.850 0.002 . 1 . . . . 96 ILE HG2# . 16170 1 336 . 1 1 94 94 ILE HG23 H 1 0.850 0.002 . 1 . . . . 96 ILE HG2# . 16170 1 337 . 1 1 95 95 TYR H H 1 10.209 0.002 . 1 . . . . 97 TYR HN . 16170 1 338 . 1 1 95 95 TYR HA H 1 5.652 0.002 . 1 . . . . 97 TYR HA . 16170 1 339 . 1 1 96 96 LYS H H 1 9.452 0.002 . 1 . . . . 98 LYS HN . 16170 1 340 . 1 1 96 96 LYS HA H 1 5.430 0.002 . 1 . . . . 98 LYS HA . 16170 1 341 . 1 1 96 96 LYS HB2 H 1 1.770 0.002 . 2 . . . . 98 LYS HB1 . 16170 1 342 . 1 1 96 96 LYS HB3 H 1 1.716 0.002 . 2 . . . . 98 LYS HB2 . 16170 1 343 . 1 1 96 96 LYS HE2 H 1 2.240 0.002 . 2 . . . . 98 LYS HE1 . 16170 1 344 . 1 1 96 96 LYS HE3 H 1 2.840 0.002 . 2 . . . . 98 LYS HE2 . 16170 1 345 . 1 1 97 97 THR H H 1 9.057 0.002 . 1 . . . . 99 THR HN . 16170 1 346 . 1 1 97 97 THR HG21 H 1 0.720 0.002 . 1 . . . . 99 THR HG2# . 16170 1 347 . 1 1 97 97 THR HG22 H 1 0.720 0.002 . 1 . . . . 99 THR HG2# . 16170 1 348 . 1 1 97 97 THR HG23 H 1 0.720 0.002 . 1 . . . . 99 THR HG2# . 16170 1 349 . 1 1 98 98 THR H H 1 8.337 0.002 . 1 . . . . 100 THR HN . 16170 1 350 . 1 1 98 98 THR HA H 1 4.323 0.002 . 1 . . . . 100 THR HA . 16170 1 351 . 1 1 98 98 THR HG21 H 1 0.820 0.002 . 1 . . . . 100 THR HG2# . 16170 1 352 . 1 1 98 98 THR HG22 H 1 0.820 0.002 . 1 . . . . 100 THR HG2# . 16170 1 353 . 1 1 98 98 THR HG23 H 1 0.820 0.002 . 1 . . . . 100 THR HG2# . 16170 1 354 . 1 1 100 100 ALA H H 1 7.788 0.002 . 1 . . . . 102 ALA HN . 16170 1 355 . 1 1 101 101 TYR H H 1 7.598 0.002 . 1 . . . . 103 TYR HN . 16170 1 356 . 1 1 101 101 TYR HA H 1 4.575 0.002 . 1 . . . . 103 TYR HA . 16170 1 357 . 1 1 102 102 GLN H H 1 7.230 0.002 . 1 . . . . 104 GLN HN . 16170 1 358 . 1 1 102 102 GLN HA H 1 3.915 0.002 . 1 . . . . 104 GLN HA . 16170 1 359 . 1 1 102 102 GLN HB2 H 1 1.719 0.002 . 2 . . . . 104 GLN HB1 . 16170 1 360 . 1 1 102 102 GLN HB3 H 1 1.911 0.002 . 2 . . . . 104 GLN HB2 . 16170 1 361 . 1 1 102 102 GLN HG2 H 1 2.586 0.002 . 2 . . . . 104 GLN HG1 . 16170 1 362 . 1 1 102 102 GLN HG3 H 1 2.535 0.002 . 2 . . . . 104 GLN HG2 . 16170 1 363 . 1 1 103 103 THR H H 1 7.753 0.002 . 1 . . . . 105 THR HN . 16170 1 364 . 1 1 103 103 THR HG21 H 1 1.010 0.002 . 1 . . . . 105 THR HG2# . 16170 1 365 . 1 1 103 103 THR HG22 H 1 1.010 0.002 . 1 . . . . 105 THR HG2# . 16170 1 366 . 1 1 103 103 THR HG23 H 1 1.010 0.002 . 1 . . . . 105 THR HG2# . 16170 1 367 . 1 1 104 104 PHE H H 1 8.557 0.002 . 1 . . . . 106 PHE HN . 16170 1 368 . 1 1 104 104 PHE HA H 1 5.243 0.002 . 1 . . . . 106 PHE HA . 16170 1 369 . 1 1 105 105 THR H H 1 9.325 0.002 . 1 . . . . 107 THR HN . 16170 1 370 . 1 1 105 105 THR HB H 1 4.255 0.002 . 1 . . . . 107 THR HB . 16170 1 371 . 1 1 105 105 THR HG21 H 1 1.050 0.002 . 1 . . . . 107 THR HG2# . 16170 1 372 . 1 1 105 105 THR HG22 H 1 1.050 0.002 . 1 . . . . 107 THR HG2# . 16170 1 373 . 1 1 105 105 THR HG23 H 1 1.050 0.002 . 1 . . . . 107 THR HG2# . 16170 1 374 . 1 1 106 106 LYS H H 1 8.449 0.002 . 1 . . . . 108 LYS HN . 16170 1 375 . 1 1 106 106 LYS HA H 1 4.263 0.002 . 1 . . . . 108 LYS HA . 16170 1 376 . 1 1 106 106 LYS HE2 H 1 2.857 0.002 . 2 . . . . 108 LYS HE1 . 16170 1 377 . 1 1 106 106 LYS HE3 H 1 2.994 0.002 . 2 . . . . 108 LYS HE2 . 16170 1 378 . 1 1 107 107 ILE HD11 H 1 0.820 0.002 . 1 . . . . 109 ILE HD1# . 16170 1 379 . 1 1 107 107 ILE HD12 H 1 0.820 0.002 . 1 . . . . 109 ILE HD1# . 16170 1 380 . 1 1 107 107 ILE HD13 H 1 0.820 0.002 . 1 . . . . 109 ILE HD1# . 16170 1 381 . 1 1 107 107 ILE HG21 H 1 0.570 0.002 . 1 . . . . 109 ILE HG2# . 16170 1 382 . 1 1 107 107 ILE HG22 H 1 0.570 0.002 . 1 . . . . 109 ILE HG2# . 16170 1 383 . 1 1 107 107 ILE HG23 H 1 0.570 0.002 . 1 . . . . 109 ILE HG2# . 16170 1 384 . 1 1 108 108 ARG H H 1 8.567 0.002 . 1 . . . . 110 ARG HN . 16170 1 385 . 1 1 108 108 ARG HA H 1 4.374 0.002 . 1 . . . . 110 ARG HA . 16170 1 386 . 1 1 108 108 ARG HB2 H 1 1.908 0.002 . 2 . . . . 110 ARG HB1 . 16170 1 387 . 1 1 108 108 ARG HB3 H 1 1.846 0.002 . 2 . . . . 110 ARG HB2 . 16170 1 stop_ save_