data_4905 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4905 _Entry.Title ; 1H, 13C and 15N Chemical Shift Assignments for Urea-denatured G88W-110 Fragment of Staphylococcal Nuclease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-11-24 _Entry.Accession_date 2000-11-27 _Entry.Last_release_date 2001-08-08 _Entry.Original_release_date 2001-08-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Keqiong Ye . . . 4905 2 Jinfeng Wang . . . 4905 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4905 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 693 4905 '13C chemical shifts' 322 4905 '15N chemical shifts' 104 4905 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-08-08 2000-11-24 original author . 4905 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4905 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21140180 _Citation.DOI . _Citation.PubMed_ID 11243822 _Citation.Full_citation . _Citation.Title ; Self-association Reaction of Denatured Staphylococcal Nuclease Fragments Characterized by Heteronuclear NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 307 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 309 _Citation.Page_last 322 _Citation.Year 2001 _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 Keqiong Ye . . . 4905 1 2 Jinfeng Wang . . . 4905 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Denatured Protein' 4905 1 Self-association 4905 1 'Staphylococcal Nuclease' 4905 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_SN-G88W-110 _Assembly.Sf_category assembly _Assembly.Sf_framecode SN-G88W-110 _Assembly.Entry_ID 4905 _Assembly.ID 1 _Assembly.Name 'G88W110 fragment of staphylococcal nuclease' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.1.31.1 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4905 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SNase G88W110 fragment' 1 $Snase . . . denatured . . . . . 4905 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'G88W110 fragment of staphylococcal nuclease' system 4905 1 SN-G88W-110 abbreviation 4905 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Snase _Entity.Sf_category entity _Entity.Sf_framecode Snase _Entity.Entry_ID 4905 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Staphylococcal Nuclease' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRWLAYIYADGKMVN EALVRQGLAK ; _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 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Contains residues 1-110 and mutation Gly88Trp of Staphylococcal Nuclease' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 136 . "micrococcal nuclease" . . . . . 100.00 156 98.18 99.09 2.70e-70 . . . . 4905 1 2 no BMRB 15357 . "SNase complex -subdomain" . . . . . 100.00 156 99.09 99.09 8.70e-71 . . . . 4905 1 3 no BMRB 1581 . "micrococcal nuclease" . . . . . 95.45 156 98.10 99.05 7.35e-67 . . . . 4905 1 4 no BMRB 1582 . "micrococcal nuclease" . . . . . 95.45 156 97.14 99.05 2.51e-66 . . . . 4905 1 5 no BMRB 16585 . SNase140 . . . . . 100.00 140 99.09 99.09 7.55e-71 . . . . 4905 1 6 no BMRB 1704 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 7 no BMRB 17718 . Staphylococcal_nuclease . . . . . 100.00 149 99.09 99.09 4.26e-71 . . . . 4905 1 8 no BMRB 18013 . SNase_PHS . . . . . 100.00 149 99.09 99.09 4.21e-71 . . . . 4905 1 9 no BMRB 1874 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 10 no BMRB 1875 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 11 no BMRB 1876 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 12 no BMRB 1877 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 13 no BMRB 1878 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 14 no BMRB 18788 . staph_nuc_E43S . . . . . 100.00 149 98.18 98.18 2.41e-70 . . . . 4905 1 15 no BMRB 188 . "micrococcal nuclease" . . . . . 100.00 156 98.18 99.09 2.70e-70 . . . . 4905 1 16 no BMRB 189 . "micrococcal nuclease" . . . . . 100.00 156 98.18 99.09 2.70e-70 . . . . 4905 1 17 no BMRB 2784 . "micrococcal nuclease" . . . . . 100.00 156 98.18 99.09 2.70e-70 . . . . 4905 1 18 no BMRB 2785 . "micrococcal nuclease" . . . . . 100.00 156 98.18 99.09 2.70e-70 . . . . 4905 1 19 no BMRB 4010 . SNOB . . . . . 93.64 103 98.06 99.03 1.29e-65 . . . . 4905 1 20 no BMRB 4052 . staph-nucl-H124L . . . . . 100.00 149 99.09 99.09 4.26e-71 . . . . 4905 1 21 no BMRB 4053 . staph-nucl-H124L . . . . . 100.00 149 99.09 99.09 4.26e-71 . . . . 4905 1 22 no BMRB 494 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 23 no BMRB 495 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 24 no BMRB 496 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 25 no BMRB 497 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 26 no BMRB 530 . "micrococcal nuclease" . . . . . 100.00 143 99.09 99.09 5.49e-71 . . . . 4905 1 27 no BMRB 5536 . G88W110_Snase . . . . . 100.00 110 100.00 100.00 5.86e-73 . . . . 4905 1 28 no BMRB 6250 . G88W121 . . . . . 100.00 121 100.00 100.00 6.46e-73 . . . . 4905 1 29 no BMRB 6251 . V66W121 . . . . . 100.00 121 98.18 98.18 1.47e-69 . . . . 4905 1 30 no BMRB 644 . "micrococcal nuclease" . . . . . 100.00 156 98.18 99.09 2.70e-70 . . . . 4905 1 31 no BMRB 6907 . V66W110_fragment_of_staphylococcal_nuclease . . . . . 100.00 110 98.18 98.18 8.96e-70 . . . . 4905 1 32 no BMRB 6908 . SNase110_fragment_of_Staphylococcal_Nuclease . . . . . 100.00 110 99.09 99.09 2.40e-71 . . . . 4905 1 33 no PDB 1A2T . "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" . . . . . 100.00 149 98.18 98.18 3.30e-70 . . . . 4905 1 34 no PDB 1A2U . "Staphylococcal Nuclease, V23c Variant, Complex With 1-N- Butane Thiol And 3',5'-Thymidine Diphosphate" . . . . . 100.00 149 98.18 98.18 3.30e-70 . . . . 4905 1 35 no PDB 1A3T . "Staphylococcal Nuclease, V23c Variant, Complex With 2- Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" . . . . . 100.00 149 98.18 98.18 3.30e-70 . . . . 4905 1 36 no PDB 1A3U . "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" . . . . . 100.00 149 98.18 98.18 3.30e-70 . . . . 4905 1 37 no PDB 1A3V . "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" . . . . . 100.00 149 98.18 98.18 3.30e-70 . . . . 4905 1 38 no PDB 1AEX . "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" . . . . . 100.00 149 98.18 98.18 3.30e-70 . . . . 4905 1 39 no PDB 1ENA . "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" . . . . . 94.55 135 98.08 99.04 2.28e-66 . . . . 4905 1 40 no PDB 1ENC . "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" . . . . . 100.00 149 98.18 99.09 2.02e-70 . . . . 4905 1 41 no PDB 1EQV . "Simplification Of A Protein Loop In Staphylococcal Nuclease" . . . . . 95.45 136 99.05 99.05 6.59e-68 . . . . 4905 1 42 no PDB 1EY0 . "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" . . . . . 100.00 149 99.09 99.09 4.85e-71 . . . . 4905 1 43 no PDB 1EY4 . "Structure Of S. Nuclease Stabilizing Mutant S59a" . . . . . 100.00 149 98.18 99.09 1.41e-70 . . . . 4905 1 44 no PDB 1EY5 . "Structure Of S. Nuclease Stabilizing Mutant T33v" . . . . . 100.00 149 98.18 98.18 2.23e-70 . . . . 4905 1 45 no PDB 1EY6 . "Structure Of S. Nuclease Stabilizing Mutant T41i" . . . . . 100.00 149 98.18 98.18 2.99e-70 . . . . 4905 1 46 no PDB 1EY7 . "Structure Of S. Nuclease Stabilizing Mutant S128a" . . . . . 100.00 149 99.09 99.09 4.45e-71 . . . . 4905 1 47 no PDB 1EY8 . "Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" . . . . . 100.00 149 99.09 99.09 4.21e-71 . . . . 4905 1 48 no PDB 1EY9 . "Structure Of S. Nuclease Stabilizing Quadruple Mutant T41iP117GH124LS128A" . . . . . 100.00 149 98.18 98.18 2.71e-70 . . . . 4905 1 49 no PDB 1EYA . "Structure Of S. Nuclease Stabilizing Quintuple Mutant T33vT41IP117GH124LS128A" . . . . . 100.00 149 97.27 97.27 1.35e-69 . . . . 4905 1 50 no PDB 1EYC . "Structure Of S. Nuclease Stabilizing Quintuple Mutant T41iS59AP117GH124LS128A" . . . . . 100.00 149 97.27 98.18 9.40e-70 . . . . 4905 1 51 no PDB 1EYD . "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" . . . . . 100.00 149 99.09 99.09 4.85e-71 . . . . 4905 1 52 no PDB 1EZ8 . "Structure Of S. Nuclease Stabilizing Mutant T33v" . . . . . 100.00 149 98.18 98.18 2.23e-70 . . . . 4905 1 53 no PDB 1F2M . "Simplification Of A Protein Loop In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 3.31e-71 . . . . 4905 1 54 no PDB 1F2Y . "Simplification Of A Protein Loop In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 2.84e-71 . . . . 4905 1 55 no PDB 1F2Z . "Simplification Of A Protein Loop In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 2.84e-71 . . . . 4905 1 56 no PDB 1JOK . "Averaged Structure For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" . . . . . 100.00 149 99.09 99.09 4.26e-71 . . . . 4905 1 57 no PDB 1JOO . "Averaged Structure For Unligated Staphylococcal Nuclease- H124l" . . . . . 100.00 149 99.09 99.09 4.26e-71 . . . . 4905 1 58 no PDB 1JOQ . "Ensemble Structures For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" . . . . . 100.00 149 99.09 99.09 4.26e-71 . . . . 4905 1 59 no PDB 1JOR . "Ensemble Structures For Unligated Staphylococcal Nuclease- H124l" . . . . . 100.00 149 99.09 99.09 4.26e-71 . . . . 4905 1 60 no PDB 1KAA . "Stress And Strain In Staphylococcal Nuclease" . . . . . 95.45 136 99.05 99.05 1.38e-67 . . . . 4905 1 61 no PDB 1KAB . "Stress And Strain In Staphylococcal Nuclease" . . . . . 95.45 136 99.05 99.05 1.76e-67 . . . . 4905 1 62 no PDB 1KDA . "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" . . . . . 100.00 149 99.09 99.09 4.69e-71 . . . . 4905 1 63 no PDB 1KDB . "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" . . . . . 100.00 149 99.09 99.09 4.75e-71 . . . . 4905 1 64 no PDB 1KDC . "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" . . . . . 100.00 149 99.09 99.09 4.26e-71 . . . . 4905 1 65 no PDB 1NSN . "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" . . . . . 100.00 149 99.09 99.09 4.85e-71 . . . . 4905 1 66 no PDB 1NUC . "Staphylococcal Nuclease, V23c Variant" . . . . . 100.00 149 98.18 98.18 1.57e-70 . . . . 4905 1 67 no PDB 1RKN . "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" . . . . . 100.00 110 100.00 100.00 5.86e-73 . . . . 4905 1 68 no PDB 1SNC . "The Crystal Structure Of The Ternary Complex Of Staphylococcal Nuclease, Ca2+, And The Inhibitor PdTp, Refined At 1.65 Angstrom" . . . . . 100.00 149 99.09 99.09 4.85e-71 . . . . 4905 1 69 no PDB 1SND . "Staphylococcal Nuclease Dimer Containing A Deletion Of Residues 114- 119 Complexed With Calcium Chloride And The Competitive In" . . . . . 100.00 143 99.09 99.09 3.36e-71 . . . . 4905 1 70 no PDB 1SNM . "Active Site Mutant Glu-43 (Right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" . . . . . 100.00 149 98.18 99.09 1.72e-70 . . . . 4905 1 71 no PDB 1SNO . "Protein Stability In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 4.26e-71 . . . . 4905 1 72 no PDB 1SNP . "Protein Stability In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 3.94e-71 . . . . 4905 1 73 no PDB 1SNQ . "Protein Stability In Staphylococcal Nuclease" . . . . . 100.00 149 98.18 98.18 7.32e-70 . . . . 4905 1 74 no PDB 1STA . "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" . . . . . 101.82 151 97.32 97.32 5.43e-69 . . . . 4905 1 75 no PDB 1STB . "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" . . . . . 100.91 150 98.20 98.20 3.08e-69 . . . . 4905 1 76 no PDB 1STG . "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" . . . . . 100.00 149 99.09 99.09 4.85e-71 . . . . 4905 1 77 no PDB 1STH . "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" . . . . . 100.00 149 99.09 99.09 4.85e-71 . . . . 4905 1 78 no PDB 1STN . "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" . . . . . 100.00 149 99.09 99.09 4.85e-71 . . . . 4905 1 79 no PDB 1STY . "The Alpha Aneurism: A Structural Motif Revealed In An Insertion Mutant Of Staphylococcal Nuclease" . . . . . 100.00 150 99.09 99.09 5.90e-71 . . . . 4905 1 80 no PDB 1SYC . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 3.73e-71 . . . . 4905 1 81 no PDB 1SYD . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 3.73e-71 . . . . 4905 1 82 no PDB 1SYE . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 3.14e-71 . . . . 4905 1 83 no PDB 1SYF . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 3.14e-71 . . . . 4905 1 84 no PDB 1SYG . "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" . . . . . 100.00 149 99.09 99.09 2.87e-71 . . . . 4905 1 85 no PDB 1U9R . "Crystal Structure Of Staphylococcal Nuclease Mutant V66eP117GH124LS128A AT ROOM TEMPERATURE" . . . . . 100.00 149 98.18 98.18 4.38e-70 . . . . 4905 1 86 no PDB 2ENB . "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" . . . . . 94.55 135 98.08 99.04 2.28e-66 . . . . 4905 1 87 no PDB 2EXZ . "Crystal Structure Of Staphylococcal Nuclease Mutant T22c" . . . . . 100.00 149 98.18 98.18 2.04e-70 . . . . 4905 1 88 no PDB 2EY1 . "Crystal Structure Of Staphylococcal Nuclease Mutant T22v" . . . . . 100.00 149 98.18 98.18 2.23e-70 . . . . 4905 1 89 no PDB 2EY2 . "Crystal Structure Of Staphylococcal Nuclease Mutant T41c" . . . . . 100.00 149 98.18 98.18 2.04e-70 . . . . 4905 1 90 no PDB 2EY5 . "Crystal Structure Of Staphylococcal Nuclease Mutant T41s" . . . . . 100.00 149 98.18 99.09 1.10e-70 . . . . 4905 1 91 no PDB 2EY6 . "Crystal Structure Of Staphylococcal Nuclease Mutant T41v" . . . . . 100.00 149 98.18 98.18 2.23e-70 . . . . 4905 1 92 no PDB 2EYF . "Crystal Structure Of Staphylococcal Nuclease Mutant T44v" . . . . . 100.00 149 98.18 98.18 2.23e-70 . . . . 4905 1 93 no PDB 2EYH . "Crystal Structure Of Staphylococcal Nuclease Mutant T62s" . . . . . 100.00 149 98.18 99.09 1.10e-70 . . . . 4905 1 94 no PDB 2EYJ . "Crystal Structure Of Staphylococcal Nuclease Mutant T62v" . . . . . 100.00 149 98.18 98.18 2.23e-70 . . . . 4905 1 95 no PDB 2EYL . "Crystal Structure Of Staphylococcal Nuclease Mutant T82s" . . . . . 100.00 149 98.18 99.09 1.10e-70 . . . . 4905 1 96 no PDB 2EYM . "Crystal Structure Of Staphylococcal Nuclease Mutant T120c" . . . . . 100.00 149 99.09 99.09 4.80e-71 . . . . 4905 1 97 no PDB 2EYO . "Crystal Structure Of Staphylococcal Nuclease Mutant T120s" . . . . . 100.00 149 99.09 99.09 3.86e-71 . . . . 4905 1 98 no PDB 2EYP . "Crystal Structure Of Staphylococcal Nuclease Mutant T120v" . . . . . 100.00 149 99.09 99.09 4.30e-71 . . . . 4905 1 99 no PDB 2F0D . "Crystal Structure Of Staphylococcal Nuclease Mutant I92v" . . . . . 100.00 149 98.18 99.09 7.10e-71 . . . . 4905 1 100 no PDB 2F0E . "Crystal Structure Of Staphylococcal Nuclease Mutant V23l" . . . . . 100.00 149 98.18 99.09 1.40e-70 . . . . 4905 1 101 no PDB 2F0F . "Crystal Structure Of Staphylococcal Nuclease Mutant L25i" . . . . . 100.00 149 98.18 99.09 1.05e-70 . . . . 4905 1 102 no PDB 2F0G . "Crystal Structure Of Staphylococcal Nuclease Mutant V66i" . . . . . 100.00 149 98.18 99.09 7.50e-71 . . . . 4905 1 103 no PDB 2F0H . "Crystal Structure Of Staphylococcal Nuclease Mutant V66l" . . . . . 100.00 149 98.18 99.09 1.40e-70 . . . . 4905 1 104 no PDB 2F0I . "Crystal Structure Of Staphylococcal Nuclease Mutant I72l" . . . . . 100.00 149 98.18 99.09 1.28e-70 . . . . 4905 1 105 no PDB 2F0J . "Crystal Structure Of Staphylococcal Nuclease Mutant I72v" . . . . . 100.00 149 98.18 99.09 7.10e-71 . . . . 4905 1 106 no PDB 2F0K . "Crystal Structure Of Staphylococcal Nuclease Mutant V23iL25I" . . . . . 100.00 149 97.27 99.09 1.74e-70 . . . . 4905 1 107 no PDB 2F0L . "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72L" . . . . . 100.00 149 97.27 99.09 3.72e-70 . . . . 4905 1 108 no PDB 2F0M . "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72V" . . . . . 100.00 149 97.27 99.09 2.68e-70 . . . . 4905 1 109 no PDB 2F0N . "Crystal Structure Of Staphylococcal Nuclease Mutant L25iI72L" . . . . . 100.00 149 97.27 99.09 2.99e-70 . . . . 4905 1 110 no PDB 2F0O . "Crystal Structure Of Staphylococcal Nuclease Mutant V66iI72V" . . . . . 100.00 149 97.27 99.09 1.34e-70 . . . . 4905 1 111 no PDB 2F0P . "Crystal Structure Of Staphylococcal Nuclease Mutant V66iV99I" . . . . . 100.00 149 97.27 99.09 1.04e-70 . . . . 4905 1 112 no PDB 2F0Q . "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92L" . . . . . 100.00 149 97.27 99.09 3.72e-70 . . . . 4905 1 113 no PDB 2F0S . "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92V" . . . . . 100.00 149 97.27 99.09 2.68e-70 . . . . 4905 1 114 no PDB 2F0T . "Crystal Structure Of Staphylococcal Nuclease Mutant V66lV99I" . . . . . 100.00 149 97.27 99.09 2.18e-70 . . . . 4905 1 115 no PDB 2F3V . "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" . . . . . 100.00 110 98.18 98.18 8.96e-70 . . . . 4905 1 116 no PDB 2F3W . "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" . . . . . 100.00 110 99.09 99.09 2.40e-71 . . . . 4905 1 117 no PDB 2KHS . "Solution Structure Of Snase121:snase(111-143) Complex" . . . . . 100.00 121 99.09 99.09 3.90e-71 . . . . 4905 1 118 no PDB 2KQ3 . "Solution Structure Of Snase140" . . . . . 100.00 140 99.09 99.09 7.55e-71 . . . . 4905 1 119 no PDB 2LKV . "Staphylococcal Nuclease Phs Variant" . . . . . 100.00 149 99.09 99.09 4.21e-71 . . . . 4905 1 120 no PDB 2M00 . "Solution Structure Of Staphylococcal Nuclease E43s Mutant In The Presence Of Ssdna And Cd2+" . . . . . 100.00 149 98.18 98.18 2.41e-70 . . . . 4905 1 121 no PDB 2NUC . "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" . . . . . 100.00 149 98.18 98.18 3.30e-70 . . . . 4905 1 122 no PDB 2OXP . "Crystal Structure Of Staphylococcal Nuclease Mutant V66dP117GH124LS128A" . . . . . 100.00 149 98.18 98.18 5.63e-70 . . . . 4905 1 123 no PDB 2PW5 . "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT ROOM TEMPERATURE" . . . . . 100.00 149 98.18 98.18 3.16e-70 . . . . 4905 1 124 no PDB 2PW7 . "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT 100K" . . . . . 100.00 149 98.18 98.18 3.16e-70 . . . . 4905 1 125 no PDB 2PYK . "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT ROOM TEMPERATURE" . . . . . 100.00 149 98.18 98.18 3.53e-70 . . . . 4905 1 126 no PDB 2PZT . "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT 100 K" . . . . . 100.00 149 98.18 98.18 3.53e-70 . . . . 4905 1 127 no PDB 2PZU . "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT CRYOGENIC TEMPERATURE" . . . . . 100.00 149 98.18 98.18 3.85e-70 . . . . 4905 1 128 no PDB 2PZW . "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT ROOM TEMPERATURE" . . . . . 100.00 149 98.18 98.18 3.85e-70 . . . . 4905 1 129 no PDB 2RKS . "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38k At Cryogenic Temperature" . . . . . 100.00 149 98.18 98.18 5.63e-70 . . . . 4905 1 130 no PDB 2SNM . "In A Staphylococcal Nuclease Mutant The Side-chain Of A Lysine Replacing Valine 66 Is Fully Buried In The Hydrophobic Core" . . . . . 100.00 149 98.18 98.18 5.05e-70 . . . . 4905 1 131 no PDB 2SNS . "Staphylococcal Nuclease. Proposed Mechanism Of Action Based On Structure Of Enzyme-Thymidine 3(Prime),5(Prime)-Biphosphate-Calc" . . . . . 100.00 149 98.18 99.09 1.85e-70 . . . . 4905 1 132 no PDB 2SOB . "Sn-Ob, Ob-Fold Sub-Domain Of Staphylococcal Nuclease, Nmr, 10 Structures" . . . . . 93.64 103 98.06 99.03 1.29e-65 . . . . 4905 1 133 no PDB 3D6C . "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38e At Cryogenic Temperature" . . . . . 100.00 149 98.18 98.18 5.16e-70 . . . . 4905 1 134 no PDB 3DMU . "Crystal Structure Of Staphylococcal Nuclease Variant Phs T62k At Cryogenic Temperature" . . . . . 100.00 149 98.18 98.18 3.49e-70 . . . . 4905 1 135 no PDB 3NUC . "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" . . . . . 100.00 149 98.18 98.18 3.30e-70 . . . . 4905 1 136 no PDB 4G57 . "Staphylococcal Nuclease Double Mutant I72l, I92l" . . . . . 94.55 135 97.12 99.04 4.02e-66 . . . . 4905 1 137 no PDB 4H7B . "Crystal Structure Of Staphylococcal Nuclease Mutant I72vV99L" . . . . . 100.00 149 97.27 99.09 2.68e-70 . . . . 4905 1 138 no PDB 4ID6 . "Crystal Structure Of Staphylococcal Nuclease Mutant V23i/i72l" . . . . . 100.00 149 97.27 99.09 1.83e-70 . . . . 4905 1 139 no PDB 4K14 . "Crystal Structure Of Staphylococcal Nuclease Mutant V66i/v99l" . . . . . 95.45 136 97.14 99.05 9.73e-67 . . . . 4905 1 140 no PDB 4K5X . "Crystal Structure Of Staphylococcal Nuclease Variant V23m/l36f At Cryogenic Temperature" . . . . . 100.00 149 97.27 98.18 6.08e-70 . . . . 4905 1 141 no PDB 4K6D . "Crystal Structure Of Staphylococcal Nuclease Variant V23m/t62f At Cryogenic Temperature" . . . . . 100.00 149 97.27 98.18 1.77e-69 . . . . 4905 1 142 no PDB 4K8I . "Crystal Structure Of Staphylococcal Nuclease Mutant I92v/v99l" . . . . . 94.55 135 97.12 99.04 3.03e-66 . . . . 4905 1 143 no PDB 4K8J . "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/v66i" . . . . . 94.55 135 97.12 99.04 2.74e-66 . . . . 4905 1 144 no PDB 4WOR . "Staphylococcal Nuclease In Complex With Ca2+ And Thymidine-3'-5'- Diphosphate (pdtp) At Room Temperature" . . . . . 100.00 149 99.09 99.09 4.85e-71 . . . . 4905 1 145 no PDB 5NUC . "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" . . . . . 100.00 149 98.18 98.18 3.30e-70 . . . . 4905 1 146 no DBJ BAB41979 . "staphylococcal nuclease [Staphylococcus aureus subsp. aureus N315]" . . . . . 100.00 228 98.18 98.18 1.02e-70 . . . . 4905 1 147 no DBJ BAB56977 . "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 100.00 228 98.18 98.18 1.02e-70 . . . . 4905 1 148 no DBJ BAB94634 . "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" . . . . . 100.00 228 99.09 99.09 2.79e-71 . . . . 4905 1 149 no DBJ BAF67032 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 100.00 228 99.09 99.09 2.85e-71 . . . . 4905 1 150 no DBJ BAF77694 . "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu3]" . . . . . 100.00 228 98.18 98.18 1.02e-70 . . . . 4905 1 151 no EMBL CAA24594 . "nuclease [Staphylococcus aureus]" . . . . . 100.00 231 99.09 99.09 2.99e-71 . . . . 4905 1 152 no EMBL CAG39855 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 100.00 228 99.09 99.09 2.15e-71 . . . . 4905 1 153 no EMBL CAG42530 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 100.00 228 99.09 99.09 2.79e-71 . . . . 4905 1 154 no EMBL CAI80436 . "staphylococcal thermonuclease precursor [Staphylococcus aureus RF122]" . . . . . 100.00 228 98.18 99.09 1.64e-70 . . . . 4905 1 155 no EMBL CAQ49298 . "thermonuclease (TNase) (Micrococcal nuclease)(Staphylococcal nuclease) [Staphylococcus aureus subsp. aureus ST398]" . . . . . 100.00 228 99.09 99.09 2.56e-71 . . . . 4905 1 156 no GB AAC14660 . "deltaSP-Nuc [Cloning vector pFUN]" . . . . . 100.00 155 99.09 99.09 5.75e-71 . . . . 4905 1 157 no GB AAW36415 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus COL]" . . . . . 100.00 228 99.09 99.09 2.85e-71 . . . . 4905 1 158 no GB ABD22328 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 100.00 228 99.09 99.09 2.85e-71 . . . . 4905 1 159 no GB ABD29945 . "thermonuclease precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 100.00 228 99.09 99.09 2.85e-71 . . . . 4905 1 160 no GB ABE02272 . "nuclease [Staphylococcus aureus]" . . . . . 100.00 227 98.18 98.18 1.89e-70 . . . . 4905 1 161 no PRF 1109959A . nuclease,staphylococcal . . . . . 100.00 242 99.09 99.09 4.07e-71 . . . . 4905 1 162 no PRF 710414A . nuclease . . . . . 100.00 149 99.09 99.09 4.85e-71 . . . . 4905 1 163 no REF NP_371339 . "nuclease [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 100.00 228 98.18 98.18 1.02e-70 . . . . 4905 1 164 no REF NP_374001 . "nuclease [Staphylococcus aureus subsp. aureus N315]" . . . . . 100.00 228 98.18 98.18 1.02e-70 . . . . 4905 1 165 no REF NP_645586 . "nuclease [Staphylococcus aureus subsp. aureus MW2]" . . . . . 100.00 228 99.09 99.09 2.79e-71 . . . . 4905 1 166 no REF WP_000141556 . "thermonuclease [Staphylococcus aureus]" . . . . . 100.00 228 99.09 99.09 3.18e-71 . . . . 4905 1 167 no REF WP_000141557 . "thermonuclease [Staphylococcus aureus]" . . . . . 100.00 228 98.18 98.18 1.02e-70 . . . . 4905 1 168 no SP P00644 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains:" . . . . . 100.00 231 99.09 99.09 2.99e-71 . . . . 4905 1 169 no SP Q5HHM4 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" . . . . . 100.00 228 99.09 99.09 2.85e-71 . . . . 4905 1 170 no SP Q6GB41 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" . . . . . 100.00 228 99.09 99.09 2.79e-71 . . . . 4905 1 171 no SP Q6GIK1 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" . . . . . 100.00 228 99.09 99.09 2.15e-71 . . . . 4905 1 172 no SP Q7A6P2 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" . . . . . 100.00 228 98.18 98.18 1.02e-70 . . . . 4905 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Staphylococcal Nuclease' common 4905 1 G88W-110 variant 4905 1 Snase abbreviation 4905 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 . 4905 1 2 . THR . 4905 1 3 . SER . 4905 1 4 . THR . 4905 1 5 . LYS . 4905 1 6 . LYS . 4905 1 7 . LEU . 4905 1 8 . HIS . 4905 1 9 . LYS . 4905 1 10 . GLU . 4905 1 11 . PRO . 4905 1 12 . ALA . 4905 1 13 . THR . 4905 1 14 . LEU . 4905 1 15 . ILE . 4905 1 16 . LYS . 4905 1 17 . ALA . 4905 1 18 . ILE . 4905 1 19 . ASP . 4905 1 20 . GLY . 4905 1 21 . ASP . 4905 1 22 . THR . 4905 1 23 . VAL . 4905 1 24 . LYS . 4905 1 25 . LEU . 4905 1 26 . MET . 4905 1 27 . TYR . 4905 1 28 . LYS . 4905 1 29 . GLY . 4905 1 30 . GLN . 4905 1 31 . PRO . 4905 1 32 . MET . 4905 1 33 . THR . 4905 1 34 . PHE . 4905 1 35 . ARG . 4905 1 36 . LEU . 4905 1 37 . LEU . 4905 1 38 . LEU . 4905 1 39 . VAL . 4905 1 40 . ASP . 4905 1 41 . THR . 4905 1 42 . PRO . 4905 1 43 . GLU . 4905 1 44 . THR . 4905 1 45 . LYS . 4905 1 46 . HIS . 4905 1 47 . PRO . 4905 1 48 . LYS . 4905 1 49 . LYS . 4905 1 50 . GLY . 4905 1 51 . VAL . 4905 1 52 . GLU . 4905 1 53 . LYS . 4905 1 54 . TYR . 4905 1 55 . GLY . 4905 1 56 . PRO . 4905 1 57 . GLU . 4905 1 58 . ALA . 4905 1 59 . SER . 4905 1 60 . ALA . 4905 1 61 . PHE . 4905 1 62 . THR . 4905 1 63 . LYS . 4905 1 64 . LYS . 4905 1 65 . MET . 4905 1 66 . VAL . 4905 1 67 . GLU . 4905 1 68 . ASN . 4905 1 69 . ALA . 4905 1 70 . LYS . 4905 1 71 . LYS . 4905 1 72 . ILE . 4905 1 73 . GLU . 4905 1 74 . VAL . 4905 1 75 . GLU . 4905 1 76 . PHE . 4905 1 77 . ASP . 4905 1 78 . LYS . 4905 1 79 . GLY . 4905 1 80 . GLN . 4905 1 81 . ARG . 4905 1 82 . THR . 4905 1 83 . ASP . 4905 1 84 . LYS . 4905 1 85 . TYR . 4905 1 86 . GLY . 4905 1 87 . ARG . 4905 1 88 . TRP . 4905 1 89 . LEU . 4905 1 90 . ALA . 4905 1 91 . TYR . 4905 1 92 . ILE . 4905 1 93 . TYR . 4905 1 94 . ALA . 4905 1 95 . ASP . 4905 1 96 . GLY . 4905 1 97 . LYS . 4905 1 98 . MET . 4905 1 99 . VAL . 4905 1 100 . ASN . 4905 1 101 . GLU . 4905 1 102 . ALA . 4905 1 103 . LEU . 4905 1 104 . VAL . 4905 1 105 . ARG . 4905 1 106 . GLN . 4905 1 107 . GLY . 4905 1 108 . LEU . 4905 1 109 . ALA . 4905 1 110 . LYS . 4905 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 4905 1 . THR 2 2 4905 1 . SER 3 3 4905 1 . THR 4 4 4905 1 . LYS 5 5 4905 1 . LYS 6 6 4905 1 . LEU 7 7 4905 1 . HIS 8 8 4905 1 . LYS 9 9 4905 1 . GLU 10 10 4905 1 . PRO 11 11 4905 1 . ALA 12 12 4905 1 . THR 13 13 4905 1 . LEU 14 14 4905 1 . ILE 15 15 4905 1 . LYS 16 16 4905 1 . ALA 17 17 4905 1 . ILE 18 18 4905 1 . ASP 19 19 4905 1 . GLY 20 20 4905 1 . ASP 21 21 4905 1 . THR 22 22 4905 1 . VAL 23 23 4905 1 . LYS 24 24 4905 1 . LEU 25 25 4905 1 . MET 26 26 4905 1 . TYR 27 27 4905 1 . LYS 28 28 4905 1 . GLY 29 29 4905 1 . GLN 30 30 4905 1 . PRO 31 31 4905 1 . MET 32 32 4905 1 . THR 33 33 4905 1 . PHE 34 34 4905 1 . ARG 35 35 4905 1 . LEU 36 36 4905 1 . LEU 37 37 4905 1 . LEU 38 38 4905 1 . VAL 39 39 4905 1 . ASP 40 40 4905 1 . THR 41 41 4905 1 . PRO 42 42 4905 1 . GLU 43 43 4905 1 . THR 44 44 4905 1 . LYS 45 45 4905 1 . HIS 46 46 4905 1 . PRO 47 47 4905 1 . LYS 48 48 4905 1 . LYS 49 49 4905 1 . GLY 50 50 4905 1 . VAL 51 51 4905 1 . GLU 52 52 4905 1 . LYS 53 53 4905 1 . TYR 54 54 4905 1 . GLY 55 55 4905 1 . PRO 56 56 4905 1 . GLU 57 57 4905 1 . ALA 58 58 4905 1 . SER 59 59 4905 1 . ALA 60 60 4905 1 . PHE 61 61 4905 1 . THR 62 62 4905 1 . LYS 63 63 4905 1 . LYS 64 64 4905 1 . MET 65 65 4905 1 . VAL 66 66 4905 1 . GLU 67 67 4905 1 . ASN 68 68 4905 1 . ALA 69 69 4905 1 . LYS 70 70 4905 1 . LYS 71 71 4905 1 . ILE 72 72 4905 1 . GLU 73 73 4905 1 . VAL 74 74 4905 1 . GLU 75 75 4905 1 . PHE 76 76 4905 1 . ASP 77 77 4905 1 . LYS 78 78 4905 1 . GLY 79 79 4905 1 . GLN 80 80 4905 1 . ARG 81 81 4905 1 . THR 82 82 4905 1 . ASP 83 83 4905 1 . LYS 84 84 4905 1 . TYR 85 85 4905 1 . GLY 86 86 4905 1 . ARG 87 87 4905 1 . TRP 88 88 4905 1 . LEU 89 89 4905 1 . ALA 90 90 4905 1 . TYR 91 91 4905 1 . ILE 92 92 4905 1 . TYR 93 93 4905 1 . ALA 94 94 4905 1 . ASP 95 95 4905 1 . GLY 96 96 4905 1 . LYS 97 97 4905 1 . MET 98 98 4905 1 . VAL 99 99 4905 1 . ASN 100 100 4905 1 . GLU 101 101 4905 1 . ALA 102 102 4905 1 . LEU 103 103 4905 1 . VAL 104 104 4905 1 . ARG 105 105 4905 1 . GLN 106 106 4905 1 . GLY 107 107 4905 1 . LEU 108 108 4905 1 . ALA 109 109 4905 1 . LYS 110 110 4905 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 4905 _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 $Snase . 1280 . . 'Staphylococcus aureus' 'S. aureus' . . Eubacteria . Staphylococcus aureus foggi . . . . . . . . . . . . . . . . . . . . 4905 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 4905 _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 $Snase . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET3d . . . 'The SN-G88W-110 was mainly expressed in the form of inclusion body.' . . 4905 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4905 _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 . 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 'Staphylococcal Nuclease' '[U-95% 13C; U-90% 15N]' . . 1 $Snase . . 2.5 . . mM . . . . 4905 1 2 'acetate buffer' '[U-99% 2H]' . . . . . . 50 . . mM . . . . 4905 1 3 Urea . . . . . . . 6 . . M . . . . 4905 1 4 H2O . . . . . . . 90 . . % . . . . 4905 1 5 D2O . . . . . . . 10 . . % . . . . 4905 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4905 _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 4.9 0.1 n/a 4905 1 temperature 305 0.1 K 4905 1 'ionic strength' 0.05 0.01 M 4905 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4905 _Software.ID 1 _Software.Name FELIX _Software.Version 98 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4905 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4905 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 4905 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 4905 _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 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 2 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 4 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 5 H(CCO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 6 '3D 1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 7 '3D 1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 8 '3D 1H-15N/1H-15N HSQC-NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 9 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 10 '1H-13C CT-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4905 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name H(CCO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-15N TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 1H-15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 1H-15N/1H-15N HSQC-NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4905 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '1H-13C CT-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4905 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4905 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4905 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4905 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4905 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'All HD of LYS may be overlapped with HB, and are not distinguished.' _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 HNCACB 1 $sample_1 . 4905 1 2 CBCA(CO)NH 1 $sample_1 . 4905 1 3 HNCO 1 $sample_1 . 4905 1 4 HN(CA)CO 1 $sample_1 . 4905 1 5 H(CCO)NH 1 $sample_1 . 4905 1 6 '3D 1H-15N TOCSY-HSQC' 1 $sample_1 . 4905 1 7 '3D 1H-15N NOESY-HSQC' 1 $sample_1 . 4905 1 8 '3D 1H-15N/1H-15N HSQC-NOESY-HSQC' 1 $sample_1 . 4905 1 9 HNHA 1 $sample_1 . 4905 1 10 '1H-13C CT-HSQC' 1 $sample_1 . 4905 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA C C 13 174.4 0.20 . 1 . . . . . . . . 4905 1 2 . 1 1 1 1 ALA CA C 13 51.9 0.20 . 1 . . . . . . . . 4905 1 3 . 1 1 1 1 ALA CB C 13 19.5 0.20 . 1 . . . . . . . . 4905 1 4 . 1 1 1 1 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 4905 1 5 . 1 1 1 1 ALA HB1 H 1 1.56 0.01 . 1 . . . . . . . . 4905 1 6 . 1 1 1 1 ALA HB2 H 1 1.56 0.01 . 1 . . . . . . . . 4905 1 7 . 1 1 1 1 ALA HB3 H 1 1.56 0.01 . 1 . . . . . . . . 4905 1 8 . 1 1 2 2 THR C C 13 174.387 0.20 . 1 . . . . . . . . 4905 1 9 . 1 1 2 2 THR CA C 13 61.968 0.20 . 1 . . . . . . . . 4905 1 10 . 1 1 2 2 THR CB C 13 69.981 0.20 . 1 . . . . . . . . 4905 1 11 . 1 1 2 2 THR H H 1 8.624 0.01 . 1 . . . . . . . . 4905 1 12 . 1 1 2 2 THR HA H 1 4.437 0.01 . 1 . . . . . . . . 4905 1 13 . 1 1 2 2 THR HB H 1 4.214 0.01 . 1 . . . . . . . . 4905 1 14 . 1 1 2 2 THR HG21 H 1 1.242 0.01 . 1 . . . . . . . . 4905 1 15 . 1 1 2 2 THR HG22 H 1 1.242 0.01 . 1 . . . . . . . . 4905 1 16 . 1 1 2 2 THR HG23 H 1 1.242 0.01 . 1 . . . . . . . . 4905 1 17 . 1 1 2 2 THR N N 15 115.439 0.20 . 1 . . . . . . . . 4905 1 18 . 1 1 3 3 SER C C 13 174.896 0.20 . 1 . . . . . . . . 4905 1 19 . 1 1 3 3 SER CA C 13 58.077 0.20 . 1 . . . . . . . . 4905 1 20 . 1 1 3 3 SER CB C 13 64.035 0.20 . 1 . . . . . . . . 4905 1 21 . 1 1 3 3 SER H H 1 8.476 0.01 . 1 . . . . . . . . 4905 1 22 . 1 1 3 3 SER HA H 1 4.590 0.01 . 1 . . . . . . . . 4905 1 23 . 1 1 3 3 SER HB2 H 1 3.867 0.01 . 2 . . . . . . . . 4905 1 24 . 1 1 3 3 SER HB3 H 1 3.931 0.01 . 2 . . . . . . . . 4905 1 25 . 1 1 3 3 SER N N 15 118.996 0.20 . 1 . . . . . . . . 4905 1 26 . 1 1 4 4 THR C C 13 174.555 0.20 . 1 . . . . . . . . 4905 1 27 . 1 1 4 4 THR CA C 13 61.857 0.20 . 1 . . . . . . . . 4905 1 28 . 1 1 4 4 THR CB C 13 69.751 0.20 . 1 . . . . . . . . 4905 1 29 . 1 1 4 4 THR H H 1 8.305 0.01 . 1 . . . . . . . . 4905 1 30 . 1 1 4 4 THR HA H 1 4.353 0.01 . 1 . . . . . . . . 4905 1 31 . 1 1 4 4 THR HB H 1 4.233 0.01 . 1 . . . . . . . . 4905 1 32 . 1 1 4 4 THR HG21 H 1 1.213 0.01 . 1 . . . . . . . . 4905 1 33 . 1 1 4 4 THR HG22 H 1 1.213 0.01 . 1 . . . . . . . . 4905 1 34 . 1 1 4 4 THR HG23 H 1 1.213 0.01 . 1 . . . . . . . . 4905 1 35 . 1 1 4 4 THR N N 15 117.160 0.20 . 1 . . . . . . . . 4905 1 36 . 1 1 5 5 LYS C C 13 176.326 0.20 . 1 . . . . . . . . 4905 1 37 . 1 1 5 5 LYS CA C 13 56.364 0.20 . 1 . . . . . . . . 4905 1 38 . 1 1 5 5 LYS CB C 13 33.352 0.20 . 1 . . . . . . . . 4905 1 39 . 1 1 5 5 LYS H H 1 8.306 0.01 . 1 . . . . . . . . 4905 1 40 . 1 1 5 5 LYS HA H 1 4.309 0.01 . 1 . . . . . . . . 4905 1 41 . 1 1 5 5 LYS HB2 H 1 1.696 0.01 . 4 . . . . . . . . 4905 1 42 . 1 1 5 5 LYS HB3 H 1 1.775 0.01 . 4 . . . . . . . . 4905 1 43 . 1 1 5 5 LYS HG2 H 1 1.380 0.01 . 4 . . . . . . . . 4905 1 44 . 1 1 5 5 LYS HG3 H 1 1.380 0.01 . 4 . . . . . . . . 4905 1 45 . 1 1 5 5 LYS HE2 H 1 2.982 0.01 . 1 . . . . . . . . 4905 1 46 . 1 1 5 5 LYS HE3 H 1 2.982 0.01 . 1 . . . . . . . . 4905 1 47 . 1 1 5 5 LYS N N 15 124.642 0.20 . 1 . . . . . . . . 4905 1 48 . 1 1 6 6 LYS C C 13 176.359 0.20 . 1 . . . . . . . . 4905 1 49 . 1 1 6 6 LYS CA C 13 56.299 0.20 . 1 . . . . . . . . 4905 1 50 . 1 1 6 6 LYS CB C 13 33.226 0.20 . 1 . . . . . . . . 4905 1 51 . 1 1 6 6 LYS H H 1 8.386 0.01 . 1 . . . . . . . . 4905 1 52 . 1 1 6 6 LYS HA H 1 4.307 0.01 . 1 . . . . . . . . 4905 1 53 . 1 1 6 6 LYS HB2 H 1 1.698 0.01 . 4 . . . . . . . . 4905 1 54 . 1 1 6 6 LYS HB3 H 1 1.773 0.01 . 4 . . . . . . . . 4905 1 55 . 1 1 6 6 LYS HG2 H 1 1.375 0.01 . 4 . . . . . . . . 4905 1 56 . 1 1 6 6 LYS HG3 H 1 1.437 0.01 . 4 . . . . . . . . 4905 1 57 . 1 1 6 6 LYS HE2 H 1 2.979 0.01 . 1 . . . . . . . . 4905 1 58 . 1 1 6 6 LYS HE3 H 1 2.979 0.01 . 1 . . . . . . . . 4905 1 59 . 1 1 6 6 LYS N N 15 123.992 0.20 . 1 . . . . . . . . 4905 1 60 . 1 1 7 7 LEU C C 13 177.132 0.20 . 1 . . . . . . . . 4905 1 61 . 1 1 7 7 LEU CA C 13 55.018 0.20 . 1 . . . . . . . . 4905 1 62 . 1 1 7 7 LEU CB C 13 42.671 0.20 . 1 . . . . . . . . 4905 1 63 . 1 1 7 7 LEU H H 1 8.325 0.01 . 1 . . . . . . . . 4905 1 64 . 1 1 7 7 LEU HA H 1 4.309 0.01 . 1 . . . . . . . . 4905 1 65 . 1 1 7 7 LEU HB2 H 1 1.574 0.01 . 1 . . . . . . . . 4905 1 66 . 1 1 7 7 LEU HB3 H 1 1.574 0.01 . 1 . . . . . . . . 4905 1 67 . 1 1 7 7 LEU HG H 1 1.478 0.01 . 1 . . . . . . . . 4905 1 68 . 1 1 7 7 LEU HD11 H 1 0.913 0.01 . 2 . . . . . . . . 4905 1 69 . 1 1 7 7 LEU HD12 H 1 0.913 0.01 . 2 . . . . . . . . 4905 1 70 . 1 1 7 7 LEU HD13 H 1 0.913 0.01 . 2 . . . . . . . . 4905 1 71 . 1 1 7 7 LEU HD21 H 1 0.836 0.01 . 2 . . . . . . . . 4905 1 72 . 1 1 7 7 LEU HD22 H 1 0.836 0.01 . 2 . . . . . . . . 4905 1 73 . 1 1 7 7 LEU HD23 H 1 0.836 0.01 . 2 . . . . . . . . 4905 1 74 . 1 1 7 7 LEU N N 15 124.674 0.20 . 1 . . . . . . . . 4905 1 75 . 1 1 8 8 HIS C C 13 174.198 0.20 . 1 . . . . . . . . 4905 1 76 . 1 1 8 8 HIS CA C 13 55.140 0.20 . 1 . . . . . . . . 4905 1 77 . 1 1 8 8 HIS CB C 13 29.494 0.20 . 1 . . . . . . . . 4905 1 78 . 1 1 8 8 HIS H H 1 8.634 0.01 . 1 . . . . . . . . 4905 1 79 . 1 1 8 8 HIS HA H 1 4.690 0.01 . 1 . . . . . . . . 4905 1 80 . 1 1 8 8 HIS HB2 H 1 3.162 0.01 . 2 . . . . . . . . 4905 1 81 . 1 1 8 8 HIS HB3 H 1 3.247 0.01 . 2 . . . . . . . . 4905 1 82 . 1 1 8 8 HIS N N 15 120.700 0.20 . 1 . . . . . . . . 4905 1 83 . 1 1 9 9 LYS C C 13 176.073 0.20 . 1 . . . . . . . . 4905 1 84 . 1 1 9 9 LYS CA C 13 56.294 0.20 . 1 . . . . . . . . 4905 1 85 . 1 1 9 9 LYS CB C 13 33.588 0.20 . 1 . . . . . . . . 4905 1 86 . 1 1 9 9 LYS H H 1 8.455 0.01 . 1 . . . . . . . . 4905 1 87 . 1 1 9 9 LYS HA H 1 4.322 0.01 . 1 . . . . . . . . 4905 1 88 . 1 1 9 9 LYS HB2 H 1 1.778 0.01 . 4 . . . . . . . . 4905 1 89 . 1 1 9 9 LYS HB3 H 1 1.676 0.01 . 4 . . . . . . . . 4905 1 90 . 1 1 9 9 LYS HG2 H 1 1.387 0.01 . 4 . . . . . . . . 4905 1 91 . 1 1 9 9 LYS HG3 H 1 1.387 0.01 . 4 . . . . . . . . 4905 1 92 . 1 1 9 9 LYS HE2 H 1 2.967 0.01 . 1 . . . . . . . . 4905 1 93 . 1 1 9 9 LYS HE3 H 1 2.967 0.01 . 1 . . . . . . . . 4905 1 94 . 1 1 9 9 LYS N N 15 124.708 0.20 . 1 . . . . . . . . 4905 1 95 . 1 1 10 10 GLU C C 13 174.429 0.20 . 1 . . . . . . . . 4905 1 96 . 1 1 10 10 GLU CA C 13 54.277 0.20 . 1 . . . . . . . . 4905 1 97 . 1 1 10 10 GLU CB C 13 29.329 0.20 . 1 . . . . . . . . 4905 1 98 . 1 1 10 10 GLU H H 1 8.602 0.01 . 1 . . . . . . . . 4905 1 99 . 1 1 10 10 GLU HA H 1 4.593 0.01 . 1 . . . . . . . . 4905 1 100 . 1 1 10 10 GLU HB2 H 1 1.884 0.01 . 2 . . . . . . . . 4905 1 101 . 1 1 10 10 GLU HB3 H 1 2.086 0.01 . 2 . . . . . . . . 4905 1 102 . 1 1 10 10 GLU HG2 H 1 2.369 0.01 . 1 . . . . . . . . 4905 1 103 . 1 1 10 10 GLU HG3 H 1 2.369 0.01 . 1 . . . . . . . . 4905 1 104 . 1 1 10 10 GLU N N 15 124.673 0.20 . 1 . . . . . . . . 4905 1 105 . 1 1 11 11 PRO C C 13 176.535 0.20 . 1 . . . . . . . . 4905 1 106 . 1 1 11 11 PRO CA C 13 63.103 0.20 . 1 . . . . . . . . 4905 1 107 . 1 1 11 11 PRO CB C 13 32.306 0.20 . 1 . . . . . . . . 4905 1 108 . 1 1 11 11 PRO HA H 1 4.412 0.01 . 1 . . . . . . . . 4905 1 109 . 1 1 11 11 PRO HB2 H 1 1.933 0.01 . 2 . . . . . . . . 4905 1 110 . 1 1 11 11 PRO HB3 H 1 2.304 0.01 . 2 . . . . . . . . 4905 1 111 . 1 1 11 11 PRO HG2 H 1 2.038 0.01 . 1 . . . . . . . . 4905 1 112 . 1 1 11 11 PRO HG3 H 1 2.038 0.01 . 1 . . . . . . . . 4905 1 113 . 1 1 11 11 PRO HD2 H 1 3.688 0.01 . 1 . . . . . . . . 4905 1 114 . 1 1 11 11 PRO HD3 H 1 3.688 0.01 . 1 . . . . . . . . 4905 1 115 . 1 1 12 12 ALA C C 13 177.907 0.20 . 1 . . . . . . . . 4905 1 116 . 1 1 12 12 ALA CA C 13 52.666 0.20 . 1 . . . . . . . . 4905 1 117 . 1 1 12 12 ALA CB C 13 19.310 0.20 . 1 . . . . . . . . 4905 1 118 . 1 1 12 12 ALA H H 1 8.409 0.01 . 1 . . . . . . . . 4905 1 119 . 1 1 12 12 ALA HA H 1 4.341 0.01 . 1 . . . . . . . . 4905 1 120 . 1 1 12 12 ALA HB1 H 1 1.398 0.01 . 1 . . . . . . . . 4905 1 121 . 1 1 12 12 ALA HB2 H 1 1.398 0.01 . 1 . . . . . . . . 4905 1 122 . 1 1 12 12 ALA HB3 H 1 1.398 0.01 . 1 . . . . . . . . 4905 1 123 . 1 1 12 12 ALA N N 15 124.966 0.20 . 1 . . . . . . . . 4905 1 124 . 1 1 13 13 THR C C 13 174.257 0.20 . 1 . . . . . . . . 4905 1 125 . 1 1 13 13 THR CA C 13 61.798 0.20 . 1 . . . . . . . . 4905 1 126 . 1 1 13 13 THR CB C 13 69.813 0.20 . 1 . . . . . . . . 4905 1 127 . 1 1 13 13 THR H H 1 8.066 0.01 . 1 . . . . . . . . 4905 1 128 . 1 1 13 13 THR HA H 1 4.292 0.01 . 1 . . . . . . . . 4905 1 129 . 1 1 13 13 THR HB H 1 4.153 0.01 . 1 . . . . . . . . 4905 1 130 . 1 1 13 13 THR HG21 H 1 1.198 0.01 . 1 . . . . . . . . 4905 1 131 . 1 1 13 13 THR HG22 H 1 1.198 0.01 . 1 . . . . . . . . 4905 1 132 . 1 1 13 13 THR HG23 H 1 1.198 0.01 . 1 . . . . . . . . 4905 1 133 . 1 1 13 13 THR N N 15 114.212 0.20 . 1 . . . . . . . . 4905 1 134 . 1 1 14 14 LEU C C 13 176.805 0.20 . 1 . . . . . . . . 4905 1 135 . 1 1 14 14 LEU CA C 13 55.130 0.20 . 1 . . . . . . . . 4905 1 136 . 1 1 14 14 LEU CB C 13 42.640 0.20 . 1 . . . . . . . . 4905 1 137 . 1 1 14 14 LEU H H 1 8.226 0.01 . 1 . . . . . . . . 4905 1 138 . 1 1 14 14 LEU HA H 1 4.399 0.01 . 1 . . . . . . . . 4905 1 139 . 1 1 14 14 LEU HB2 H 1 1.587 0.01 . 1 . . . . . . . . 4905 1 140 . 1 1 14 14 LEU HB3 H 1 1.587 0.01 . 1 . . . . . . . . 4905 1 141 . 1 1 14 14 LEU HD11 H 1 0.894 0.01 . 1 . . . . . . . . 4905 1 142 . 1 1 14 14 LEU HD12 H 1 0.894 0.01 . 1 . . . . . . . . 4905 1 143 . 1 1 14 14 LEU HD13 H 1 0.894 0.01 . 1 . . . . . . . . 4905 1 144 . 1 1 14 14 LEU HD21 H 1 0.894 0.01 . 1 . . . . . . . . 4905 1 145 . 1 1 14 14 LEU HD22 H 1 0.894 0.01 . 1 . . . . . . . . 4905 1 146 . 1 1 14 14 LEU HD23 H 1 0.894 0.01 . 1 . . . . . . . . 4905 1 147 . 1 1 14 14 LEU N N 15 125.781 0.20 . 1 . . . . . . . . 4905 1 148 . 1 1 15 15 ILE C C 13 176.038 0.20 . 1 . . . . . . . . 4905 1 149 . 1 1 15 15 ILE CA C 13 60.948 0.20 . 1 . . . . . . . . 4905 1 150 . 1 1 15 15 ILE CB C 13 38.762 0.20 . 1 . . . . . . . . 4905 1 151 . 1 1 15 15 ILE H H 1 8.207 0.01 . 1 . . . . . . . . 4905 1 152 . 1 1 15 15 ILE HA H 1 4.136 0.01 . 1 . . . . . . . . 4905 1 153 . 1 1 15 15 ILE HB H 1 1.820 0.01 . 1 . . . . . . . . 4905 1 154 . 1 1 15 15 ILE HG12 H 1 1.164 0.01 . 2 . . . . . . . . 4905 1 155 . 1 1 15 15 ILE HG13 H 1 1.463 0.01 . 2 . . . . . . . . 4905 1 156 . 1 1 15 15 ILE HG21 H 1 0.878 0.01 . 1 . . . . . . . . 4905 1 157 . 1 1 15 15 ILE HG22 H 1 0.878 0.01 . 1 . . . . . . . . 4905 1 158 . 1 1 15 15 ILE HG23 H 1 0.878 0.01 . 1 . . . . . . . . 4905 1 159 . 1 1 15 15 ILE N N 15 123.668 0.20 . 1 . . . . . . . . 4905 1 160 . 1 1 16 16 LYS C C 13 175.956 0.20 . 1 . . . . . . . . 4905 1 161 . 1 1 16 16 LYS CA C 13 56.133 0.20 . 1 . . . . . . . . 4905 1 162 . 1 1 16 16 LYS CB C 13 33.428 0.20 . 1 . . . . . . . . 4905 1 163 . 1 1 16 16 LYS H H 1 8.393 0.01 . 1 . . . . . . . . 4905 1 164 . 1 1 16 16 LYS HA H 1 4.317 0.01 . 1 . . . . . . . . 4905 1 165 . 1 1 16 16 LYS HB2 H 1 1.705 0.01 . 4 . . . . . . . . 4905 1 166 . 1 1 16 16 LYS HB3 H 1 1.799 0.01 . 4 . . . . . . . . 4905 1 167 . 1 1 16 16 LYS HG2 H 1 1.414 0.01 . 4 . . . . . . . . 4905 1 168 . 1 1 16 16 LYS HG3 H 1 1.414 0.01 . 4 . . . . . . . . 4905 1 169 . 1 1 16 16 LYS HE2 H 1 2.978 0.01 . 1 . . . . . . . . 4905 1 170 . 1 1 16 16 LYS HE3 H 1 2.978 0.01 . 1 . . . . . . . . 4905 1 171 . 1 1 16 16 LYS N N 15 127.020 0.20 . 1 . . . . . . . . 4905 1 172 . 1 1 17 17 ALA C C 13 177.637 0.20 . 1 . . . . . . . . 4905 1 173 . 1 1 17 17 ALA CA C 13 52.395 0.20 . 1 . . . . . . . . 4905 1 174 . 1 1 17 17 ALA CB C 13 19.457 0.20 . 1 . . . . . . . . 4905 1 175 . 1 1 17 17 ALA H H 1 8.346 0.01 . 1 . . . . . . . . 4905 1 176 . 1 1 17 17 ALA HA H 1 4.353 0.01 . 1 . . . . . . . . 4905 1 177 . 1 1 17 17 ALA HB1 H 1 1.370 0.01 . 1 . . . . . . . . 4905 1 178 . 1 1 17 17 ALA HB2 H 1 1.370 0.01 . 1 . . . . . . . . 4905 1 179 . 1 1 17 17 ALA HB3 H 1 1.370 0.01 . 1 . . . . . . . . 4905 1 180 . 1 1 17 17 ALA N N 15 126.867 0.20 . 1 . . . . . . . . 4905 1 181 . 1 1 18 18 ILE C C 13 175.960 0.20 . 1 . . . . . . . . 4905 1 182 . 1 1 18 18 ILE CA C 13 61.267 0.20 . 1 . . . . . . . . 4905 1 183 . 1 1 18 18 ILE CB C 13 39.073 0.20 . 1 . . . . . . . . 4905 1 184 . 1 1 18 18 ILE H H 1 8.179 0.01 . 1 . . . . . . . . 4905 1 185 . 1 1 18 18 ILE HA H 1 4.153 0.01 . 1 . . . . . . . . 4905 1 186 . 1 1 18 18 ILE HB H 1 1.851 0.01 . 1 . . . . . . . . 4905 1 187 . 1 1 18 18 ILE HG12 H 1 1.166 0.01 . 2 . . . . . . . . 4905 1 188 . 1 1 18 18 ILE HG13 H 1 1.478 0.01 . 2 . . . . . . . . 4905 1 189 . 1 1 18 18 ILE HG21 H 1 0.898 0.01 . 1 . . . . . . . . 4905 1 190 . 1 1 18 18 ILE HG22 H 1 0.898 0.01 . 1 . . . . . . . . 4905 1 191 . 1 1 18 18 ILE HG23 H 1 0.898 0.01 . 1 . . . . . . . . 4905 1 192 . 1 1 18 18 ILE N N 15 120.769 0.20 . 1 . . . . . . . . 4905 1 193 . 1 1 19 19 ASP C C 13 176.404 0.20 . 1 . . . . . . . . 4905 1 194 . 1 1 19 19 ASP CA C 13 54.189 0.20 . 1 . . . . . . . . 4905 1 195 . 1 1 19 19 ASP CB C 13 40.949 0.20 . 1 . . . . . . . . 4905 1 196 . 1 1 19 19 ASP H H 1 8.354 0.01 . 1 . . . . . . . . 4905 1 197 . 1 1 19 19 ASP HA H 1 4.653 0.01 . 1 . . . . . . . . 4905 1 198 . 1 1 19 19 ASP HB2 H 1 2.699 0.01 . 2 . . . . . . . . 4905 1 199 . 1 1 19 19 ASP HB3 H 1 2.743 0.01 . 2 . . . . . . . . 4905 1 200 . 1 1 19 19 ASP N N 15 124.306 0.20 . 1 . . . . . . . . 4905 1 201 . 1 1 20 20 GLY C C 13 173.986 0.20 . 1 . . . . . . . . 4905 1 202 . 1 1 20 20 GLY CA C 13 45.623 0.20 . 1 . . . . . . . . 4905 1 203 . 1 1 20 20 GLY H H 1 8.281 0.01 . 1 . . . . . . . . 4905 1 204 . 1 1 20 20 GLY HA2 H 1 3.963 0.01 . 1 . . . . . . . . 4905 1 205 . 1 1 20 20 GLY HA3 H 1 3.963 0.01 . 1 . . . . . . . . 4905 1 206 . 1 1 20 20 GLY N N 15 109.765 0.20 . 1 . . . . . . . . 4905 1 207 . 1 1 21 21 ASP C C 13 176.533 0.20 . 1 . . . . . . . . 4905 1 208 . 1 1 21 21 ASP CA C 13 54.307 0.20 . 1 . . . . . . . . 4905 1 209 . 1 1 21 21 ASP CB C 13 40.894 0.20 . 1 . . . . . . . . 4905 1 210 . 1 1 21 21 ASP H H 1 8.305 0.01 . 1 . . . . . . . . 4905 1 211 . 1 1 21 21 ASP HA H 1 4.703 0.01 . 1 . . . . . . . . 4905 1 212 . 1 1 21 21 ASP HB2 H 1 2.763 0.01 . 2 . . . . . . . . 4905 1 213 . 1 1 21 21 ASP HB3 H 1 2.694 0.01 . 2 . . . . . . . . 4905 1 214 . 1 1 21 21 ASP N N 15 120.836 0.20 . 1 . . . . . . . . 4905 1 215 . 1 1 22 22 THR C C 13 174.792 0.20 . 1 . . . . . . . . 4905 1 216 . 1 1 22 22 THR CA C 13 62.284 0.20 . 1 . . . . . . . . 4905 1 217 . 1 1 22 22 THR CB C 13 69.770 0.20 . 1 . . . . . . . . 4905 1 218 . 1 1 22 22 THR H H 1 8.107 0.01 . 1 . . . . . . . . 4905 1 219 . 1 1 22 22 THR HA H 1 4.318 0.01 . 1 . . . . . . . . 4905 1 220 . 1 1 22 22 THR HB H 1 4.212 0.01 . 1 . . . . . . . . 4905 1 221 . 1 1 22 22 THR HG21 H 1 1.201 0.01 . 1 . . . . . . . . 4905 1 222 . 1 1 22 22 THR HG22 H 1 1.201 0.01 . 1 . . . . . . . . 4905 1 223 . 1 1 22 22 THR HG23 H 1 1.201 0.01 . 1 . . . . . . . . 4905 1 224 . 1 1 22 22 THR N N 15 114.794 0.20 . 1 . . . . . . . . 4905 1 225 . 1 1 23 23 VAL C C 13 175.973 0.20 . 1 . . . . . . . . 4905 1 226 . 1 1 23 23 VAL CA C 13 62.724 0.20 . 1 . . . . . . . . 4905 1 227 . 1 1 23 23 VAL CB C 13 32.841 0.20 . 1 . . . . . . . . 4905 1 228 . 1 1 23 23 VAL H H 1 8.055 0.01 . 1 . . . . . . . . 4905 1 229 . 1 1 23 23 VAL HA H 1 4.063 0.01 . 1 . . . . . . . . 4905 1 230 . 1 1 23 23 VAL HB H 1 2.050 0.01 . 1 . . . . . . . . 4905 1 231 . 1 1 23 23 VAL HG11 H 1 0.927 0.01 . 1 . . . . . . . . 4905 1 232 . 1 1 23 23 VAL HG12 H 1 0.927 0.01 . 1 . . . . . . . . 4905 1 233 . 1 1 23 23 VAL HG13 H 1 0.927 0.01 . 1 . . . . . . . . 4905 1 234 . 1 1 23 23 VAL HG21 H 1 0.927 0.01 . 1 . . . . . . . . 4905 1 235 . 1 1 23 23 VAL HG22 H 1 0.927 0.01 . 1 . . . . . . . . 4905 1 236 . 1 1 23 23 VAL HG23 H 1 0.927 0.01 . 1 . . . . . . . . 4905 1 237 . 1 1 23 23 VAL N N 15 123.124 0.20 . 1 . . . . . . . . 4905 1 238 . 1 1 24 24 LYS C C 13 176.303 0.20 . 1 . . . . . . . . 4905 1 239 . 1 1 24 24 LYS CA C 13 56.269 0.20 . 1 . . . . . . . . 4905 1 240 . 1 1 24 24 LYS CB C 13 33.129 0.20 . 1 . . . . . . . . 4905 1 241 . 1 1 24 24 LYS H H 1 8.291 0.01 . 1 . . . . . . . . 4905 1 242 . 1 1 24 24 LYS HA H 1 4.336 0.01 . 1 . . . . . . . . 4905 1 243 . 1 1 24 24 LYS HB2 H 1 1.767 0.01 . 4 . . . . . . . . 4905 1 244 . 1 1 24 24 LYS HB3 H 1 1.728 0.01 . 4 . . . . . . . . 4905 1 245 . 1 1 24 24 LYS HG2 H 1 1.368 0.01 . 4 . . . . . . . . 4905 1 246 . 1 1 24 24 LYS HG3 H 1 1.444 0.01 . 4 . . . . . . . . 4905 1 247 . 1 1 24 24 LYS HE2 H 1 2.978 0.01 . 1 . . . . . . . . 4905 1 248 . 1 1 24 24 LYS HE3 H 1 2.978 0.01 . 1 . . . . . . . . 4905 1 249 . 1 1 24 24 LYS N N 15 125.530 0.20 . 1 . . . . . . . . 4905 1 250 . 1 1 25 25 LEU C C 13 177.107 0.20 . 1 . . . . . . . . 4905 1 251 . 1 1 25 25 LEU CA C 13 55.042 0.20 . 1 . . . . . . . . 4905 1 252 . 1 1 25 25 LEU CB C 13 42.510 0.20 . 1 . . . . . . . . 4905 1 253 . 1 1 25 25 LEU H H 1 8.226 0.01 . 1 . . . . . . . . 4905 1 254 . 1 1 25 25 LEU HA H 1 4.325 0.01 . 1 . . . . . . . . 4905 1 255 . 1 1 25 25 LEU HB2 H 1 1.602 0.01 . 1 . . . . . . . . 4905 1 256 . 1 1 25 25 LEU HB3 H 1 1.602 0.01 . 1 . . . . . . . . 4905 1 257 . 1 1 25 25 LEU HG H 1 1.476 0.01 . 1 . . . . . . . . 4905 1 258 . 1 1 25 25 LEU HD11 H 1 0.903 0.01 . 2 . . . . . . . . 4905 1 259 . 1 1 25 25 LEU HD12 H 1 0.903 0.01 . 2 . . . . . . . . 4905 1 260 . 1 1 25 25 LEU HD13 H 1 0.903 0.01 . 2 . . . . . . . . 4905 1 261 . 1 1 25 25 LEU HD21 H 1 0.852 0.01 . 2 . . . . . . . . 4905 1 262 . 1 1 25 25 LEU HD22 H 1 0.852 0.01 . 2 . . . . . . . . 4905 1 263 . 1 1 25 25 LEU HD23 H 1 0.852 0.01 . 2 . . . . . . . . 4905 1 264 . 1 1 25 25 LEU N N 15 124.213 0.20 . 1 . . . . . . . . 4905 1 265 . 1 1 26 26 MET C C 13 175.772 0.20 . 1 . . . . . . . . 4905 1 266 . 1 1 26 26 MET CA C 13 55.347 0.20 . 1 . . . . . . . . 4905 1 267 . 1 1 26 26 MET CB C 13 33.410 0.20 . 1 . . . . . . . . 4905 1 268 . 1 1 26 26 MET H H 1 8.361 0.01 . 1 . . . . . . . . 4905 1 269 . 1 1 26 26 MET HA H 1 4.451 0.01 . 1 . . . . . . . . 4905 1 270 . 1 1 26 26 MET HB2 H 1 1.940 0.01 . 1 . . . . . . . . 4905 1 271 . 1 1 26 26 MET HB3 H 1 1.940 0.01 . 1 . . . . . . . . 4905 1 272 . 1 1 26 26 MET HG2 H 1 2.417 0.01 . 2 . . . . . . . . 4905 1 273 . 1 1 26 26 MET HG3 H 1 2.504 0.01 . 2 . . . . . . . . 4905 1 274 . 1 1 26 26 MET N N 15 121.895 0.20 . 1 . . . . . . . . 4905 1 275 . 1 1 27 27 TYR C C 13 175.631 0.20 . 1 . . . . . . . . 4905 1 276 . 1 1 27 27 TYR CA C 13 57.875 0.20 . 1 . . . . . . . . 4905 1 277 . 1 1 27 27 TYR CB C 13 39.095 0.20 . 1 . . . . . . . . 4905 1 278 . 1 1 27 27 TYR H H 1 8.263 0.01 . 1 . . . . . . . . 4905 1 279 . 1 1 27 27 TYR HA H 1 4.610 0.01 . 1 . . . . . . . . 4905 1 280 . 1 1 27 27 TYR HB2 H 1 2.955 0.01 . 2 . . . . . . . . 4905 1 281 . 1 1 27 27 TYR HB3 H 1 3.007 0.01 . 2 . . . . . . . . 4905 1 282 . 1 1 27 27 TYR N N 15 122.402 0.20 . 1 . . . . . . . . 4905 1 283 . 1 1 28 28 LYS C C 13 176.566 0.20 . 1 . . . . . . . . 4905 1 284 . 1 1 28 28 LYS CA C 13 56.379 0.20 . 1 . . . . . . . . 4905 1 285 . 1 1 28 28 LYS CB C 13 33.122 0.20 . 1 . . . . . . . . 4905 1 286 . 1 1 28 28 LYS H H 1 8.367 0.01 . 1 . . . . . . . . 4905 1 287 . 1 1 28 28 LYS HA H 1 4.248 0.01 . 1 . . . . . . . . 4905 1 288 . 1 1 28 28 LYS HB2 H 1 1.663 0.01 . 4 . . . . . . . . 4905 1 289 . 1 1 28 28 LYS HB3 H 1 1.819 0.01 . 4 . . . . . . . . 4905 1 290 . 1 1 28 28 LYS HG2 H 1 1.325 0.01 . 4 . . . . . . . . 4905 1 291 . 1 1 28 28 LYS HG3 H 1 1.325 0.01 . 4 . . . . . . . . 4905 1 292 . 1 1 28 28 LYS HE2 H 1 2.961 0.01 . 1 . . . . . . . . 4905 1 293 . 1 1 28 28 LYS HE3 H 1 2.961 0.01 . 1 . . . . . . . . 4905 1 294 . 1 1 28 28 LYS N N 15 124.785 0.20 . 1 . . . . . . . . 4905 1 295 . 1 1 29 29 GLY C C 13 173.506 0.20 . 1 . . . . . . . . 4905 1 296 . 1 1 29 29 GLY CA C 13 45.068 0.20 . 1 . . . . . . . . 4905 1 297 . 1 1 29 29 GLY H H 1 7.900 0.01 . 1 . . . . . . . . 4905 1 298 . 1 1 29 29 GLY HA2 H 1 3.907 0.01 . 1 . . . . . . . . 4905 1 299 . 1 1 29 29 GLY HA3 H 1 3.907 0.01 . 1 . . . . . . . . 4905 1 300 . 1 1 29 29 GLY N N 15 109.631 0.20 . 1 . . . . . . . . 4905 1 301 . 1 1 30 30 GLN C C 13 174.080 0.20 . 1 . . . . . . . . 4905 1 302 . 1 1 30 30 GLN CA C 13 53.745 0.20 . 1 . . . . . . . . 4905 1 303 . 1 1 30 30 GLN CB C 13 29.289 0.20 . 1 . . . . . . . . 4905 1 304 . 1 1 30 30 GLN H H 1 8.187 0.01 . 1 . . . . . . . . 4905 1 305 . 1 1 30 30 GLN HA H 1 4.633 0.01 . 1 . . . . . . . . 4905 1 306 . 1 1 30 30 GLN HB2 H 1 1.915 0.01 . 2 . . . . . . . . 4905 1 307 . 1 1 30 30 GLN HB3 H 1 2.084 0.01 . 2 . . . . . . . . 4905 1 308 . 1 1 30 30 GLN HG2 H 1 2.371 0.01 . 1 . . . . . . . . 4905 1 309 . 1 1 30 30 GLN HG3 H 1 2.371 0.01 . 1 . . . . . . . . 4905 1 310 . 1 1 30 30 GLN N N 15 121.146 0.20 . 1 . . . . . . . . 4905 1 311 . 1 1 31 31 PRO C C 13 176.798 0.20 . 1 . . . . . . . . 4905 1 312 . 1 1 31 31 PRO CA C 13 63.260 0.20 . 1 . . . . . . . . 4905 1 313 . 1 1 31 31 PRO CB C 13 32.172 0.20 . 1 . . . . . . . . 4905 1 314 . 1 1 31 31 PRO HA H 1 4.443 0.01 . 1 . . . . . . . . 4905 1 315 . 1 1 31 31 PRO HB2 H 1 1.884 0.01 . 2 . . . . . . . . 4905 1 316 . 1 1 31 31 PRO HB3 H 1 2.258 0.01 . 2 . . . . . . . . 4905 1 317 . 1 1 31 31 PRO HG2 H 1 1.994 0.01 . 1 . . . . . . . . 4905 1 318 . 1 1 31 31 PRO HG3 H 1 1.994 0.01 . 1 . . . . . . . . 4905 1 319 . 1 1 32 32 MET C C 13 176.198 0.20 . 1 . . . . . . . . 4905 1 320 . 1 1 32 32 MET CA C 13 55.657 0.20 . 1 . . . . . . . . 4905 1 321 . 1 1 32 32 MET CB C 13 33.386 0.20 . 1 . . . . . . . . 4905 1 322 . 1 1 32 32 MET H H 1 8.498 0.01 . 1 . . . . . . . . 4905 1 323 . 1 1 32 32 MET HA H 1 4.464 0.01 . 1 . . . . . . . . 4905 1 324 . 1 1 32 32 MET HB2 H 1 1.963 0.01 . 1 . . . . . . . . 4905 1 325 . 1 1 32 32 MET HB3 H 1 1.963 0.01 . 1 . . . . . . . . 4905 1 326 . 1 1 32 32 MET HG2 H 1 2.524 0.01 . 1 . . . . . . . . 4905 1 327 . 1 1 32 32 MET HG3 H 1 2.524 0.01 . 1 . . . . . . . . 4905 1 328 . 1 1 32 32 MET N N 15 121.670 0.20 . 1 . . . . . . . . 4905 1 329 . 1 1 33 33 THR C C 13 173.977 0.20 . 1 . . . . . . . . 4905 1 330 . 1 1 33 33 THR CA C 13 61.671 0.20 . 1 . . . . . . . . 4905 1 331 . 1 1 33 33 THR CB C 13 69.989 0.20 . 1 . . . . . . . . 4905 1 332 . 1 1 33 33 THR H H 1 8.058 0.01 . 1 . . . . . . . . 4905 1 333 . 1 1 33 33 THR HA H 1 4.311 0.01 . 1 . . . . . . . . 4905 1 334 . 1 1 33 33 THR HB H 1 4.120 0.01 . 1 . . . . . . . . 4905 1 335 . 1 1 33 33 THR HG21 H 1 1.132 0.01 . 1 . . . . . . . . 4905 1 336 . 1 1 33 33 THR HG22 H 1 1.132 0.01 . 1 . . . . . . . . 4905 1 337 . 1 1 33 33 THR HG23 H 1 1.132 0.01 . 1 . . . . . . . . 4905 1 338 . 1 1 33 33 THR N N 15 115.732 0.20 . 1 . . . . . . . . 4905 1 339 . 1 1 34 34 PHE C C 13 175.269 0.20 . 1 . . . . . . . . 4905 1 340 . 1 1 34 34 PHE CA C 13 57.572 0.20 . 1 . . . . . . . . 4905 1 341 . 1 1 34 34 PHE CB C 13 40.068 0.20 . 1 . . . . . . . . 4905 1 342 . 1 1 34 34 PHE H H 1 8.258 0.01 . 1 . . . . . . . . 4905 1 343 . 1 1 34 34 PHE HA H 1 4.636 0.01 . 1 . . . . . . . . 4905 1 344 . 1 1 34 34 PHE HB2 H 1 2.982 0.01 . 2 . . . . . . . . 4905 1 345 . 1 1 34 34 PHE HB3 H 1 3.102 0.01 . 2 . . . . . . . . 4905 1 346 . 1 1 34 34 PHE N N 15 123.259 0.20 . 1 . . . . . . . . 4905 1 347 . 1 1 35 35 ARG C C 13 175.476 0.20 . 1 . . . . . . . . 4905 1 348 . 1 1 35 35 ARG CA C 13 55.936 0.20 . 1 . . . . . . . . 4905 1 349 . 1 1 35 35 ARG CB C 13 31.338 0.20 . 1 . . . . . . . . 4905 1 350 . 1 1 35 35 ARG H H 1 8.274 0.01 . 1 . . . . . . . . 4905 1 351 . 1 1 35 35 ARG HA H 1 4.308 0.01 . 1 . . . . . . . . 4905 1 352 . 1 1 35 35 ARG HB2 H 1 1.669 0.01 . 2 . . . . . . . . 4905 1 353 . 1 1 35 35 ARG HB3 H 1 1.758 0.01 . 2 . . . . . . . . 4905 1 354 . 1 1 35 35 ARG HG2 H 1 1.553 0.01 . 1 . . . . . . . . 4905 1 355 . 1 1 35 35 ARG HG3 H 1 1.553 0.01 . 1 . . . . . . . . 4905 1 356 . 1 1 35 35 ARG HD2 H 1 3.149 0.01 . 1 . . . . . . . . 4905 1 357 . 1 1 35 35 ARG HD3 H 1 3.149 0.01 . 1 . . . . . . . . 4905 1 358 . 1 1 35 35 ARG N N 15 123.769 0.20 . 1 . . . . . . . . 4905 1 359 . 1 1 36 36 LEU C C 13 176.689 0.20 . 1 . . . . . . . . 4905 1 360 . 1 1 36 36 LEU CA C 13 55.034 0.20 . 1 . . . . . . . . 4905 1 361 . 1 1 36 36 LEU CB C 13 42.663 0.20 . 1 . . . . . . . . 4905 1 362 . 1 1 36 36 LEU H H 1 8.236 0.01 . 1 . . . . . . . . 4905 1 363 . 1 1 36 36 LEU HA H 1 4.289 0.01 . 1 . . . . . . . . 4905 1 364 . 1 1 36 36 LEU HB2 H 1 1.568 0.01 . 1 . . . . . . . . 4905 1 365 . 1 1 36 36 LEU HB3 H 1 1.568 0.01 . 1 . . . . . . . . 4905 1 366 . 1 1 36 36 LEU HD11 H 1 0.929 0.01 . 1 . . . . . . . . 4905 1 367 . 1 1 36 36 LEU HD12 H 1 0.929 0.01 . 1 . . . . . . . . 4905 1 368 . 1 1 36 36 LEU HD13 H 1 0.929 0.01 . 1 . . . . . . . . 4905 1 369 . 1 1 36 36 LEU HD21 H 1 0.929 0.01 . 1 . . . . . . . . 4905 1 370 . 1 1 36 36 LEU HD22 H 1 0.929 0.01 . 1 . . . . . . . . 4905 1 371 . 1 1 36 36 LEU HD23 H 1 0.929 0.01 . 1 . . . . . . . . 4905 1 372 . 1 1 36 36 LEU N N 15 124.641 0.20 . 1 . . . . . . . . 4905 1 373 . 1 1 37 37 LEU C C 13 176.763 0.20 . 1 . . . . . . . . 4905 1 374 . 1 1 37 37 LEU CA C 13 54.874 0.20 . 1 . . . . . . . . 4905 1 375 . 1 1 37 37 LEU CB C 13 42.527 0.20 . 1 . . . . . . . . 4905 1 376 . 1 1 37 37 LEU H H 1 8.342 0.01 . 1 . . . . . . . . 4905 1 377 . 1 1 37 37 LEU HA H 1 4.383 0.01 . 1 . . . . . . . . 4905 1 378 . 1 1 37 37 LEU HB2 H 1 1.573 0.01 . 1 . . . . . . . . 4905 1 379 . 1 1 37 37 LEU HB3 H 1 1.573 0.01 . 1 . . . . . . . . 4905 1 380 . 1 1 37 37 LEU HD11 H 1 0.895 0.01 . 1 . . . . . . . . 4905 1 381 . 1 1 37 37 LEU HD12 H 1 0.895 0.01 . 1 . . . . . . . . 4905 1 382 . 1 1 37 37 LEU HD13 H 1 0.895 0.01 . 1 . . . . . . . . 4905 1 383 . 1 1 37 37 LEU HD21 H 1 0.895 0.01 . 1 . . . . . . . . 4905 1 384 . 1 1 37 37 LEU HD22 H 1 0.895 0.01 . 1 . . . . . . . . 4905 1 385 . 1 1 37 37 LEU HD23 H 1 0.895 0.01 . 1 . . . . . . . . 4905 1 386 . 1 1 37 37 LEU N N 15 125.000 0.20 . 1 . . . . . . . . 4905 1 387 . 1 1 38 38 LEU C C 13 177.016 0.20 . 1 . . . . . . . . 4905 1 388 . 1 1 38 38 LEU CA C 13 54.893 0.20 . 1 . . . . . . . . 4905 1 389 . 1 1 38 38 LEU CB C 13 42.435 0.20 . 1 . . . . . . . . 4905 1 390 . 1 1 38 38 LEU H H 1 8.285 0.01 . 1 . . . . . . . . 4905 1 391 . 1 1 38 38 LEU HA H 1 4.417 0.01 . 1 . . . . . . . . 4905 1 392 . 1 1 38 38 LEU HB2 H 1 1.633 0.01 . 1 . . . . . . . . 4905 1 393 . 1 1 38 38 LEU HB3 H 1 1.633 0.01 . 1 . . . . . . . . 4905 1 394 . 1 1 38 38 LEU HG H 1 1.559 0.01 . 1 . . . . . . . . 4905 1 395 . 1 1 38 38 LEU HD11 H 1 0.897 0.01 . 1 . . . . . . . . 4905 1 396 . 1 1 38 38 LEU HD12 H 1 0.897 0.01 . 1 . . . . . . . . 4905 1 397 . 1 1 38 38 LEU HD13 H 1 0.897 0.01 . 1 . . . . . . . . 4905 1 398 . 1 1 38 38 LEU HD21 H 1 0.897 0.01 . 1 . . . . . . . . 4905 1 399 . 1 1 38 38 LEU HD22 H 1 0.897 0.01 . 1 . . . . . . . . 4905 1 400 . 1 1 38 38 LEU HD23 H 1 0.897 0.01 . 1 . . . . . . . . 4905 1 401 . 1 1 38 38 LEU N N 15 124.815 0.20 . 1 . . . . . . . . 4905 1 402 . 1 1 39 39 VAL C C 13 175.632 0.20 . 1 . . . . . . . . 4905 1 403 . 1 1 39 39 VAL CA C 13 61.937 0.20 . 1 . . . . . . . . 4905 1 404 . 1 1 39 39 VAL CB C 13 33.216 0.20 . 1 . . . . . . . . 4905 1 405 . 1 1 39 39 VAL H H 1 8.107 0.01 . 1 . . . . . . . . 4905 1 406 . 1 1 39 39 VAL HA H 1 4.165 0.01 . 1 . . . . . . . . 4905 1 407 . 1 1 39 39 VAL HB H 1 2.068 0.01 . 1 . . . . . . . . 4905 1 408 . 1 1 39 39 VAL HG11 H 1 0.916 0.01 . 1 . . . . . . . . 4905 1 409 . 1 1 39 39 VAL HG12 H 1 0.916 0.01 . 1 . . . . . . . . 4905 1 410 . 1 1 39 39 VAL HG13 H 1 0.916 0.01 . 1 . . . . . . . . 4905 1 411 . 1 1 39 39 VAL HG21 H 1 0.916 0.01 . 1 . . . . . . . . 4905 1 412 . 1 1 39 39 VAL HG22 H 1 0.916 0.01 . 1 . . . . . . . . 4905 1 413 . 1 1 39 39 VAL HG23 H 1 0.916 0.01 . 1 . . . . . . . . 4905 1 414 . 1 1 39 39 VAL N N 15 121.053 0.20 . 1 . . . . . . . . 4905 1 415 . 1 1 40 40 ASP C C 13 175.720 0.20 . 1 . . . . . . . . 4905 1 416 . 1 1 40 40 ASP CA C 13 54.005 0.20 . 1 . . . . . . . . 4905 1 417 . 1 1 40 40 ASP CB C 13 41.060 0.20 . 1 . . . . . . . . 4905 1 418 . 1 1 40 40 ASP H H 1 8.411 0.01 . 1 . . . . . . . . 4905 1 419 . 1 1 40 40 ASP HA H 1 4.705 0.01 . 1 . . . . . . . . 4905 1 420 . 1 1 40 40 ASP HB2 H 1 2.625 0.01 . 2 . . . . . . . . 4905 1 421 . 1 1 40 40 ASP HB3 H 1 2.724 0.01 . 2 . . . . . . . . 4905 1 422 . 1 1 40 40 ASP N N 15 124.579 0.20 . 1 . . . . . . . . 4905 1 423 . 1 1 41 41 THR C C 13 173.132 0.20 . 1 . . . . . . . . 4905 1 424 . 1 1 41 41 THR CA C 13 59.648 0.20 . 1 . . . . . . . . 4905 1 425 . 1 1 41 41 THR CB C 13 69.708 0.20 . 1 . . . . . . . . 4905 1 426 . 1 1 41 41 THR H H 1 8.088 0.01 . 1 . . . . . . . . 4905 1 427 . 1 1 41 41 THR HA H 1 4.624 0.01 . 1 . . . . . . . . 4905 1 428 . 1 1 41 41 THR HB H 1 4.232 0.01 . 1 . . . . . . . . 4905 1 429 . 1 1 41 41 THR HG21 H 1 1.239 0.01 . 1 . . . . . . . . 4905 1 430 . 1 1 41 41 THR HG22 H 1 1.239 0.01 . 1 . . . . . . . . 4905 1 431 . 1 1 41 41 THR HG23 H 1 1.239 0.01 . 1 . . . . . . . . 4905 1 432 . 1 1 41 41 THR N N 15 116.500 0.20 . 1 . . . . . . . . 4905 1 433 . 1 1 42 42 PRO C C 13 177.023 0.20 . 1 . . . . . . . . 4905 1 434 . 1 1 42 42 PRO CA C 13 63.663 0.20 . 1 . . . . . . . . 4905 1 435 . 1 1 42 42 PRO CB C 13 32.158 0.20 . 1 . . . . . . . . 4905 1 436 . 1 1 42 42 PRO HA H 1 4.414 0.01 . 1 . . . . . . . . 4905 1 437 . 1 1 42 42 PRO HB2 H 1 1.918 0.01 . 2 . . . . . . . . 4905 1 438 . 1 1 42 42 PRO HB3 H 1 2.303 0.01 . 2 . . . . . . . . 4905 1 439 . 1 1 42 42 PRO HG2 H 1 2.036 0.01 . 1 . . . . . . . . 4905 1 440 . 1 1 42 42 PRO HG3 H 1 2.036 0.01 . 1 . . . . . . . . 4905 1 441 . 1 1 43 43 GLU C C 13 176.774 0.20 . 1 . . . . . . . . 4905 1 442 . 1 1 43 43 GLU CA C 13 56.611 0.20 . 1 . . . . . . . . 4905 1 443 . 1 1 43 43 GLU CB C 13 30.046 0.20 . 1 . . . . . . . . 4905 1 444 . 1 1 43 43 GLU H H 1 8.474 0.01 . 1 . . . . . . . . 4905 1 445 . 1 1 43 43 GLU HA H 1 4.296 0.01 . 1 . . . . . . . . 4905 1 446 . 1 1 43 43 GLU HB2 H 1 1.975 0.01 . 2 . . . . . . . . 4905 1 447 . 1 1 43 43 GLU HB3 H 1 2.055 0.01 . 2 . . . . . . . . 4905 1 448 . 1 1 43 43 GLU HG2 H 1 2.342 0.01 . 1 . . . . . . . . 4905 1 449 . 1 1 43 43 GLU HG3 H 1 2.342 0.01 . 1 . . . . . . . . 4905 1 450 . 1 1 43 43 GLU N N 15 120.850 0.20 . 1 . . . . . . . . 4905 1 451 . 1 1 44 44 THR C C 13 174.452 0.20 . 1 . . . . . . . . 4905 1 452 . 1 1 44 44 THR CA C 13 62.052 0.20 . 1 . . . . . . . . 4905 1 453 . 1 1 44 44 THR CB C 13 69.718 0.20 . 1 . . . . . . . . 4905 1 454 . 1 1 44 44 THR H H 1 8.107 0.01 . 1 . . . . . . . . 4905 1 455 . 1 1 44 44 THR HA H 1 4.275 0.01 . 1 . . . . . . . . 4905 1 456 . 1 1 44 44 THR HB H 1 4.171 0.01 . 1 . . . . . . . . 4905 1 457 . 1 1 44 44 THR HG21 H 1 1.162 0.01 . 1 . . . . . . . . 4905 1 458 . 1 1 44 44 THR HG22 H 1 1.162 0.01 . 1 . . . . . . . . 4905 1 459 . 1 1 44 44 THR HG23 H 1 1.162 0.01 . 1 . . . . . . . . 4905 1 460 . 1 1 44 44 THR N N 15 116.145 0.20 . 1 . . . . . . . . 4905 1 461 . 1 1 45 45 LYS C C 13 176.113 0.20 . 1 . . . . . . . . 4905 1 462 . 1 1 45 45 LYS CA C 13 56.208 0.20 . 1 . . . . . . . . 4905 1 463 . 1 1 45 45 LYS CB C 13 33.198 0.20 . 1 . . . . . . . . 4905 1 464 . 1 1 45 45 LYS H H 1 8.236 0.01 . 1 . . . . . . . . 4905 1 465 . 1 1 45 45 LYS HA H 1 4.280 0.01 . 1 . . . . . . . . 4905 1 466 . 1 1 45 45 LYS HB2 H 1 1.698 0.01 . 4 . . . . . . . . 4905 1 467 . 1 1 45 45 LYS HB3 H 1 1.698 0.01 . 4 . . . . . . . . 4905 1 468 . 1 1 45 45 LYS HG2 H 1 1.325 0.01 . 4 . . . . . . . . 4905 1 469 . 1 1 45 45 LYS HG3 H 1 1.411 0.01 . 4 . . . . . . . . 4905 1 470 . 1 1 45 45 LYS HE2 H 1 2.948 0.01 . 1 . . . . . . . . 4905 1 471 . 1 1 45 45 LYS HE3 H 1 2.948 0.01 . 1 . . . . . . . . 4905 1 472 . 1 1 45 45 LYS N N 15 124.153 0.20 . 1 . . . . . . . . 4905 1 473 . 1 1 46 46 HIS C C 13 172.389 0.20 . 1 . . . . . . . . 4905 1 474 . 1 1 46 46 HIS CA C 13 53.187 0.20 . 1 . . . . . . . . 4905 1 475 . 1 1 46 46 HIS CB C 13 28.804 0.20 . 1 . . . . . . . . 4905 1 476 . 1 1 46 46 HIS H H 1 8.493 0.01 . 1 . . . . . . . . 4905 1 477 . 1 1 46 46 HIS HA H 1 4.984 0.01 . 1 . . . . . . . . 4905 1 478 . 1 1 46 46 HIS HB2 H 1 3.098 0.01 . 2 . . . . . . . . 4905 1 479 . 1 1 46 46 HIS HB3 H 1 3.218 0.01 . 2 . . . . . . . . 4905 1 480 . 1 1 46 46 HIS N N 15 120.447 0.20 . 1 . . . . . . . . 4905 1 481 . 1 1 47 47 PRO C C 13 176.787 0.20 . 1 . . . . . . . . 4905 1 482 . 1 1 47 47 PRO CA C 13 63.165 0.20 . 1 . . . . . . . . 4905 1 483 . 1 1 47 47 PRO CB C 13 32.391 0.20 . 1 . . . . . . . . 4905 1 484 . 1 1 47 47 PRO HA H 1 4.448 0.01 . 1 . . . . . . . . 4905 1 485 . 1 1 47 47 PRO HB2 H 1 1.900 0.01 . 2 . . . . . . . . 4905 1 486 . 1 1 47 47 PRO HB3 H 1 2.294 0.01 . 2 . . . . . . . . 4905 1 487 . 1 1 47 47 PRO HG2 H 1 2.004 0.01 . 1 . . . . . . . . 4905 1 488 . 1 1 47 47 PRO HG3 H 1 2.004 0.01 . 1 . . . . . . . . 4905 1 489 . 1 1 48 48 LYS C C 13 176.585 0.20 . 1 . . . . . . . . 4905 1 490 . 1 1 48 48 LYS CA C 13 56.430 0.20 . 1 . . . . . . . . 4905 1 491 . 1 1 48 48 LYS CB C 13 33.424 0.20 . 1 . . . . . . . . 4905 1 492 . 1 1 48 48 LYS H H 1 8.534 0.01 . 1 . . . . . . . . 4905 1 493 . 1 1 48 48 LYS HA H 1 4.305 0.01 . 1 . . . . . . . . 4905 1 494 . 1 1 48 48 LYS HB2 H 1 1.731 0.01 . 4 . . . . . . . . 4905 1 495 . 1 1 48 48 LYS HB3 H 1 1.831 0.01 . 4 . . . . . . . . 4905 1 496 . 1 1 48 48 LYS HG2 H 1 1.461 0.01 . 4 . . . . . . . . 4905 1 497 . 1 1 48 48 LYS HG3 H 1 1.461 0.01 . 4 . . . . . . . . 4905 1 498 . 1 1 48 48 LYS HE2 H 1 2.997 0.01 . 1 . . . . . . . . 4905 1 499 . 1 1 48 48 LYS HE3 H 1 2.997 0.01 . 1 . . . . . . . . 4905 1 500 . 1 1 48 48 LYS N N 15 123.120 0.20 . 1 . . . . . . . . 4905 1 501 . 1 1 49 49 LYS C C 13 176.989 0.20 . 1 . . . . . . . . 4905 1 502 . 1 1 49 49 LYS CA C 13 56.498 0.20 . 1 . . . . . . . . 4905 1 503 . 1 1 49 49 LYS CB C 13 33.596 0.20 . 1 . . . . . . . . 4905 1 504 . 1 1 49 49 LYS H H 1 8.456 0.01 . 1 . . . . . . . . 4905 1 505 . 1 1 49 49 LYS HA H 1 4.336 0.01 . 1 . . . . . . . . 4905 1 506 . 1 1 49 49 LYS HB2 H 1 1.756 0.01 . 4 . . . . . . . . 4905 1 507 . 1 1 49 49 LYS HB3 H 1 1.838 0.01 . 4 . . . . . . . . 4905 1 508 . 1 1 49 49 LYS HG2 H 1 1.448 0.01 . 4 . . . . . . . . 4905 1 509 . 1 1 49 49 LYS HG3 H 1 1.448 0.01 . 4 . . . . . . . . 4905 1 510 . 1 1 49 49 LYS HE2 H 1 2.975 0.01 . 1 . . . . . . . . 4905 1 511 . 1 1 49 49 LYS HE3 H 1 2.975 0.01 . 1 . . . . . . . . 4905 1 512 . 1 1 49 49 LYS N N 15 123.956 0.20 . 1 . . . . . . . . 4905 1 513 . 1 1 50 50 GLY C C 13 173.861 0.20 . 1 . . . . . . . . 4905 1 514 . 1 1 50 50 GLY CA C 13 45.196 0.20 . 1 . . . . . . . . 4905 1 515 . 1 1 50 50 GLY H H 1 8.479 0.01 . 1 . . . . . . . . 4905 1 516 . 1 1 50 50 GLY HA2 H 1 4.042 0.01 . 2 . . . . . . . . 4905 1 517 . 1 1 50 50 GLY HA3 H 1 3.950 0.01 . 2 . . . . . . . . 4905 1 518 . 1 1 50 50 GLY N N 15 111.521 0.20 . 1 . . . . . . . . 4905 1 519 . 1 1 51 51 VAL C C 13 176.192 0.20 . 1 . . . . . . . . 4905 1 520 . 1 1 51 51 VAL CA C 13 62.116 0.20 . 1 . . . . . . . . 4905 1 521 . 1 1 51 51 VAL CB C 13 32.941 0.20 . 1 . . . . . . . . 4905 1 522 . 1 1 51 51 VAL H H 1 8.015 0.01 . 1 . . . . . . . . 4905 1 523 . 1 1 51 51 VAL HA H 1 4.132 0.01 . 1 . . . . . . . . 4905 1 524 . 1 1 51 51 VAL HB H 1 2.060 0.01 . 1 . . . . . . . . 4905 1 525 . 1 1 51 51 VAL HG11 H 1 0.911 0.01 . 1 . . . . . . . . 4905 1 526 . 1 1 51 51 VAL HG12 H 1 0.911 0.01 . 1 . . . . . . . . 4905 1 527 . 1 1 51 51 VAL HG13 H 1 0.911 0.01 . 1 . . . . . . . . 4905 1 528 . 1 1 51 51 VAL HG21 H 1 0.911 0.01 . 1 . . . . . . . . 4905 1 529 . 1 1 51 51 VAL HG22 H 1 0.911 0.01 . 1 . . . . . . . . 4905 1 530 . 1 1 51 51 VAL HG23 H 1 0.911 0.01 . 1 . . . . . . . . 4905 1 531 . 1 1 51 51 VAL N N 15 119.466 0.20 . 1 . . . . . . . . 4905 1 532 . 1 1 52 52 GLU C C 13 176.010 0.20 . 1 . . . . . . . . 4905 1 533 . 1 1 52 52 GLU CA C 13 56.309 0.20 . 1 . . . . . . . . 4905 1 534 . 1 1 52 52 GLU CB C 13 30.116 0.20 . 1 . . . . . . . . 4905 1 535 . 1 1 52 52 GLU H H 1 8.506 0.01 . 1 . . . . . . . . 4905 1 536 . 1 1 52 52 GLU HA H 1 4.274 0.01 . 1 . . . . . . . . 4905 1 537 . 1 1 52 52 GLU HB2 H 1 1.897 0.01 . 1 . . . . . . . . 4905 1 538 . 1 1 52 52 GLU HB3 H 1 1.897 0.01 . 1 . . . . . . . . 4905 1 539 . 1 1 52 52 GLU HG2 H 1 2.276 0.01 . 1 . . . . . . . . 4905 1 540 . 1 1 52 52 GLU HG3 H 1 2.276 0.01 . 1 . . . . . . . . 4905 1 541 . 1 1 52 52 GLU N N 15 125.321 0.20 . 1 . . . . . . . . 4905 1 542 . 1 1 53 53 LYS C C 13 175.964 0.20 . 1 . . . . . . . . 4905 1 543 . 1 1 53 53 LYS CA C 13 56.312 0.20 . 1 . . . . . . . . 4905 1 544 . 1 1 53 53 LYS CB C 13 33.584 0.20 . 1 . . . . . . . . 4905 1 545 . 1 1 53 53 LYS H H 1 8.258 0.01 . 1 . . . . . . . . 4905 1 546 . 1 1 53 53 LYS HA H 1 4.237 0.01 . 1 . . . . . . . . 4905 1 547 . 1 1 53 53 LYS HB2 H 1 1.630 0.01 . 4 . . . . . . . . 4905 1 548 . 1 1 53 53 LYS HB3 H 1 1.630 0.01 . 4 . . . . . . . . 4905 1 549 . 1 1 53 53 LYS HG2 H 1 1.305 0.01 . 4 . . . . . . . . 4905 1 550 . 1 1 53 53 LYS HG3 H 1 1.214 0.01 . 4 . . . . . . . . 4905 1 551 . 1 1 53 53 LYS HE2 H 1 2.929 0.01 . 1 . . . . . . . . 4905 1 552 . 1 1 53 53 LYS HE3 H 1 2.929 0.01 . 1 . . . . . . . . 4905 1 553 . 1 1 53 53 LYS N N 15 123.259 0.20 . 1 . . . . . . . . 4905 1 554 . 1 1 54 54 TYR C C 13 176.046 0.20 . 1 . . . . . . . . 4905 1 555 . 1 1 54 54 TYR CA C 13 57.419 0.20 . 1 . . . . . . . . 4905 1 556 . 1 1 54 54 TYR CB C 13 39.400 0.20 . 1 . . . . . . . . 4905 1 557 . 1 1 54 54 TYR H H 1 8.232 0.01 . 1 . . . . . . . . 4905 1 558 . 1 1 54 54 TYR HA H 1 4.665 0.01 . 1 . . . . . . . . 4905 1 559 . 1 1 54 54 TYR HB2 H 1 2.886 0.01 . 2 . . . . . . . . 4905 1 560 . 1 1 54 54 TYR HB3 H 1 3.117 0.01 . 2 . . . . . . . . 4905 1 561 . 1 1 54 54 TYR N N 15 121.527 0.20 . 1 . . . . . . . . 4905 1 562 . 1 1 55 55 GLY C C 13 171.852 0.20 . 1 . . . . . . . . 4905 1 563 . 1 1 55 55 GLY CA C 13 44.698 0.20 . 1 . . . . . . . . 4905 1 564 . 1 1 55 55 GLY H H 1 8.256 0.01 . 1 . . . . . . . . 4905 1 565 . 1 1 55 55 GLY HA2 H 1 4.075 0.01 . 2 . . . . . . . . 4905 1 566 . 1 1 55 55 GLY HA3 H 1 4.117 0.01 . 2 . . . . . . . . 4905 1 567 . 1 1 55 55 GLY N N 15 110.928 0.20 . 1 . . . . . . . . 4905 1 568 . 1 1 56 56 PRO C C 13 177.340 0.20 . 1 . . . . . . . . 4905 1 569 . 1 1 56 56 PRO CA C 13 63.508 0.20 . 1 . . . . . . . . 4905 1 570 . 1 1 56 56 PRO CB C 13 32.293 0.20 . 1 . . . . . . . . 4905 1 571 . 1 1 56 56 PRO HA H 1 4.405 0.01 . 1 . . . . . . . . 4905 1 572 . 1 1 56 56 PRO HB2 H 1 1.950 0.01 . 2 . . . . . . . . 4905 1 573 . 1 1 56 56 PRO HB3 H 1 2.274 0.01 . 2 . . . . . . . . 4905 1 574 . 1 1 56 56 PRO HG2 H 1 1.990 0.01 . 1 . . . . . . . . 4905 1 575 . 1 1 56 56 PRO HG3 H 1 1.990 0.01 . 1 . . . . . . . . 4905 1 576 . 1 1 57 57 GLU C C 13 176.433 0.20 . 1 . . . . . . . . 4905 1 577 . 1 1 57 57 GLU CA C 13 56.566 0.20 . 1 . . . . . . . . 4905 1 578 . 1 1 57 57 GLU CB C 13 29.762 0.20 . 1 . . . . . . . . 4905 1 579 . 1 1 57 57 GLU H H 1 8.600 0.01 . 1 . . . . . . . . 4905 1 580 . 1 1 57 57 GLU HA H 1 4.263 0.01 . 1 . . . . . . . . 4905 1 581 . 1 1 57 57 GLU HB2 H 1 1.964 0.01 . 2 . . . . . . . . 4905 1 582 . 1 1 57 57 GLU HB3 H 1 2.086 0.01 . 2 . . . . . . . . 4905 1 583 . 1 1 57 57 GLU HG2 H 1 2.354 0.01 . 1 . . . . . . . . 4905 1 584 . 1 1 57 57 GLU HG3 H 1 2.354 0.01 . 1 . . . . . . . . 4905 1 585 . 1 1 57 57 GLU N N 15 121.189 0.20 . 1 . . . . . . . . 4905 1 586 . 1 1 58 58 ALA C C 13 177.842 0.20 . 1 . . . . . . . . 4905 1 587 . 1 1 58 58 ALA CA C 13 52.766 0.20 . 1 . . . . . . . . 4905 1 588 . 1 1 58 58 ALA CB C 13 19.260 0.20 . 1 . . . . . . . . 4905 1 589 . 1 1 58 58 ALA H H 1 8.237 0.01 . 1 . . . . . . . . 4905 1 590 . 1 1 58 58 ALA HA H 1 4.302 0.01 . 1 . . . . . . . . 4905 1 591 . 1 1 58 58 ALA HB1 H 1 1.393 0.01 . 1 . . . . . . . . 4905 1 592 . 1 1 58 58 ALA HB2 H 1 1.393 0.01 . 1 . . . . . . . . 4905 1 593 . 1 1 58 58 ALA HB3 H 1 1.393 0.01 . 1 . . . . . . . . 4905 1 594 . 1 1 58 58 ALA N N 15 125.445 0.20 . 1 . . . . . . . . 4905 1 595 . 1 1 59 59 SER C C 13 174.546 0.20 . 1 . . . . . . . . 4905 1 596 . 1 1 59 59 SER CA C 13 58.370 0.20 . 1 . . . . . . . . 4905 1 597 . 1 1 59 59 SER CB C 13 63.885 0.20 . 1 . . . . . . . . 4905 1 598 . 1 1 59 59 SER H H 1 8.180 0.01 . 1 . . . . . . . . 4905 1 599 . 1 1 59 59 SER HA H 1 4.399 0.01 . 1 . . . . . . . . 4905 1 600 . 1 1 59 59 SER HB2 H 1 3.883 0.01 . 2 . . . . . . . . 4905 1 601 . 1 1 59 59 SER HB3 H 1 3.823 0.01 . 2 . . . . . . . . 4905 1 602 . 1 1 59 59 SER N N 15 115.315 0.20 . 1 . . . . . . . . 4905 1 603 . 1 1 60 60 ALA C C 13 177.491 0.20 . 1 . . . . . . . . 4905 1 604 . 1 1 60 60 ALA CA C 13 52.902 0.20 . 1 . . . . . . . . 4905 1 605 . 1 1 60 60 ALA CB C 13 19.242 0.20 . 1 . . . . . . . . 4905 1 606 . 1 1 60 60 ALA H H 1 8.209 0.01 . 1 . . . . . . . . 4905 1 607 . 1 1 60 60 ALA HA H 1 4.248 0.01 . 1 . . . . . . . . 4905 1 608 . 1 1 60 60 ALA HB1 H 1 1.269 0.01 . 1 . . . . . . . . 4905 1 609 . 1 1 60 60 ALA HB2 H 1 1.269 0.01 . 1 . . . . . . . . 4905 1 610 . 1 1 60 60 ALA HB3 H 1 1.269 0.01 . 1 . . . . . . . . 4905 1 611 . 1 1 60 60 ALA N N 15 126.085 0.20 . 1 . . . . . . . . 4905 1 612 . 1 1 61 61 PHE C C 13 175.995 0.20 . 1 . . . . . . . . 4905 1 613 . 1 1 61 61 PHE CA C 13 57.731 0.20 . 1 . . . . . . . . 4905 1 614 . 1 1 61 61 PHE CB C 13 39.609 0.20 . 1 . . . . . . . . 4905 1 615 . 1 1 61 61 PHE H H 1 8.068 0.01 . 1 . . . . . . . . 4905 1 616 . 1 1 61 61 PHE HA H 1 4.654 0.01 . 1 . . . . . . . . 4905 1 617 . 1 1 61 61 PHE HB2 H 1 3.007 0.01 . 2 . . . . . . . . 4905 1 618 . 1 1 61 61 PHE HB3 H 1 3.181 0.01 . 2 . . . . . . . . 4905 1 619 . 1 1 61 61 PHE N N 15 119.074 0.20 . 1 . . . . . . . . 4905 1 620 . 1 1 62 62 THR C C 13 174.294 0.20 . 1 . . . . . . . . 4905 1 621 . 1 1 62 62 THR CA C 13 61.833 0.20 . 1 . . . . . . . . 4905 1 622 . 1 1 62 62 THR CB C 13 69.977 0.20 . 1 . . . . . . . . 4905 1 623 . 1 1 62 62 THR H H 1 7.954 0.01 . 1 . . . . . . . . 4905 1 624 . 1 1 62 62 THR HA H 1 4.292 0.01 . 1 . . . . . . . . 4905 1 625 . 1 1 62 62 THR HB H 1 4.162 0.01 . 1 . . . . . . . . 4905 1 626 . 1 1 62 62 THR HG21 H 1 1.182 0.01 . 1 . . . . . . . . 4905 1 627 . 1 1 62 62 THR HG22 H 1 1.182 0.01 . 1 . . . . . . . . 4905 1 628 . 1 1 62 62 THR HG23 H 1 1.182 0.01 . 1 . . . . . . . . 4905 1 629 . 1 1 62 62 THR N N 15 116.150 0.20 . 1 . . . . . . . . 4905 1 630 . 1 1 63 63 LYS C C 13 176.308 0.20 . 1 . . . . . . . . 4905 1 631 . 1 1 63 63 LYS CA C 13 56.507 0.20 . 1 . . . . . . . . 4905 1 632 . 1 1 63 63 LYS CB C 13 33.368 0.20 . 1 . . . . . . . . 4905 1 633 . 1 1 63 63 LYS H H 1 8.236 0.01 . 1 . . . . . . . . 4905 1 634 . 1 1 63 63 LYS HA H 1 4.289 0.01 . 1 . . . . . . . . 4905 1 635 . 1 1 63 63 LYS HB2 H 1 1.708 0.01 . 4 . . . . . . . . 4905 1 636 . 1 1 63 63 LYS HB3 H 1 1.808 0.01 . 4 . . . . . . . . 4905 1 637 . 1 1 63 63 LYS HG2 H 1 1.427 0.01 . 4 . . . . . . . . 4905 1 638 . 1 1 63 63 LYS HG3 H 1 1.427 0.01 . 4 . . . . . . . . 4905 1 639 . 1 1 63 63 LYS HE2 H 1 2.981 0.01 . 1 . . . . . . . . 4905 1 640 . 1 1 63 63 LYS HE3 H 1 2.981 0.01 . 1 . . . . . . . . 4905 1 641 . 1 1 63 63 LYS N N 15 124.641 0.20 . 1 . . . . . . . . 4905 1 642 . 1 1 64 64 LYS C C 13 176.499 0.20 . 1 . . . . . . . . 4905 1 643 . 1 1 64 64 LYS CA C 13 56.508 0.20 . 1 . . . . . . . . 4905 1 644 . 1 1 64 64 LYS CB C 13 33.226 0.20 . 1 . . . . . . . . 4905 1 645 . 1 1 64 64 LYS H H 1 8.361 0.01 . 1 . . . . . . . . 4905 1 646 . 1 1 64 64 LYS HA H 1 4.292 0.01 . 1 . . . . . . . . 4905 1 647 . 1 1 64 64 LYS HB2 H 1 1.771 0.01 . 4 . . . . . . . . 4905 1 648 . 1 1 64 64 LYS HB3 H 1 1.684 0.01 . 4 . . . . . . . . 4905 1 649 . 1 1 64 64 LYS HG2 H 1 1.410 0.01 . 4 . . . . . . . . 4905 1 650 . 1 1 64 64 LYS HG3 H 1 1.410 0.01 . 4 . . . . . . . . 4905 1 651 . 1 1 64 64 LYS HE2 H 1 2.967 0.01 . 1 . . . . . . . . 4905 1 652 . 1 1 64 64 LYS HE3 H 1 2.967 0.01 . 1 . . . . . . . . 4905 1 653 . 1 1 64 64 LYS N N 15 123.801 0.20 . 1 . . . . . . . . 4905 1 654 . 1 1 65 65 MET C C 13 176.156 0.20 . 1 . . . . . . . . 4905 1 655 . 1 1 65 65 MET CA C 13 55.586 0.20 . 1 . . . . . . . . 4905 1 656 . 1 1 65 65 MET CB C 13 33.189 0.20 . 1 . . . . . . . . 4905 1 657 . 1 1 65 65 MET H H 1 8.460 0.01 . 1 . . . . . . . . 4905 1 658 . 1 1 65 65 MET HA H 1 4.479 0.01 . 1 . . . . . . . . 4905 1 659 . 1 1 65 65 MET HB2 H 1 2.005 0.01 . 1 . . . . . . . . 4905 1 660 . 1 1 65 65 MET HB3 H 1 2.005 0.01 . 1 . . . . . . . . 4905 1 661 . 1 1 65 65 MET HG2 H 1 2.511 0.01 . 2 . . . . . . . . 4905 1 662 . 1 1 65 65 MET HG3 H 1 2.571 0.01 . 2 . . . . . . . . 4905 1 663 . 1 1 65 65 MET N N 15 123.395 0.20 . 1 . . . . . . . . 4905 1 664 . 1 1 66 66 VAL C C 13 176.074 0.20 . 1 . . . . . . . . 4905 1 665 . 1 1 66 66 VAL CA C 13 62.308 0.20 . 1 . . . . . . . . 4905 1 666 . 1 1 66 66 VAL CB C 13 32.917 0.20 . 1 . . . . . . . . 4905 1 667 . 1 1 66 66 VAL H H 1 8.217 0.01 . 1 . . . . . . . . 4905 1 668 . 1 1 66 66 VAL HA H 1 4.106 0.01 . 1 . . . . . . . . 4905 1 669 . 1 1 66 66 VAL HB H 1 2.053 0.01 . 1 . . . . . . . . 4905 1 670 . 1 1 66 66 VAL HG11 H 1 0.928 0.01 . 1 . . . . . . . . 4905 1 671 . 1 1 66 66 VAL HG12 H 1 0.928 0.01 . 1 . . . . . . . . 4905 1 672 . 1 1 66 66 VAL HG13 H 1 0.928 0.01 . 1 . . . . . . . . 4905 1 673 . 1 1 66 66 VAL HG21 H 1 0.928 0.01 . 1 . . . . . . . . 4905 1 674 . 1 1 66 66 VAL HG22 H 1 0.928 0.01 . 1 . . . . . . . . 4905 1 675 . 1 1 66 66 VAL HG23 H 1 0.928 0.01 . 1 . . . . . . . . 4905 1 676 . 1 1 66 66 VAL N N 15 122.456 0.20 . 1 . . . . . . . . 4905 1 677 . 1 1 67 67 GLU C C 13 176.090 0.20 . 1 . . . . . . . . 4905 1 678 . 1 1 67 67 GLU CA C 13 56.309 0.20 . 1 . . . . . . . . 4905 1 679 . 1 1 67 67 GLU CB C 13 30.116 0.20 . 1 . . . . . . . . 4905 1 680 . 1 1 67 67 GLU H H 1 8.485 0.01 . 1 . . . . . . . . 4905 1 681 . 1 1 67 67 GLU HA H 1 4.308 0.01 . 1 . . . . . . . . 4905 1 682 . 1 1 67 67 GLU HB2 H 1 1.931 0.01 . 2 . . . . . . . . 4905 1 683 . 1 1 67 67 GLU HB3 H 1 2.040 0.01 . 2 . . . . . . . . 4905 1 684 . 1 1 67 67 GLU HG2 H 1 2.302 0.01 . 1 . . . . . . . . 4905 1 685 . 1 1 67 67 GLU HG3 H 1 2.302 0.01 . 1 . . . . . . . . 4905 1 686 . 1 1 67 67 GLU N N 15 125.258 0.20 . 1 . . . . . . . . 4905 1 687 . 1 1 68 68 ASN C C 13 174.933 0.20 . 1 . . . . . . . . 4905 1 688 . 1 1 68 68 ASN CA C 13 53.300 0.20 . 1 . . . . . . . . 4905 1 689 . 1 1 68 68 ASN CB C 13 39.058 0.20 . 1 . . . . . . . . 4905 1 690 . 1 1 68 68 ASN H H 1 8.486 0.01 . 1 . . . . . . . . 4905 1 691 . 1 1 68 68 ASN HA H 1 4.672 0.01 . 1 . . . . . . . . 4905 1 692 . 1 1 68 68 ASN HB2 H 1 2.740 0.01 . 2 . . . . . . . . 4905 1 693 . 1 1 68 68 ASN HB3 H 1 2.822 0.01 . 2 . . . . . . . . 4905 1 694 . 1 1 68 68 ASN N N 15 120.995 0.20 . 1 . . . . . . . . 4905 1 695 . 1 1 69 69 ALA C C 13 177.586 0.20 . 1 . . . . . . . . 4905 1 696 . 1 1 69 69 ALA CA C 13 52.727 0.20 . 1 . . . . . . . . 4905 1 697 . 1 1 69 69 ALA CB C 13 19.424 0.20 . 1 . . . . . . . . 4905 1 698 . 1 1 69 69 ALA H H 1 8.239 0.01 . 1 . . . . . . . . 4905 1 699 . 1 1 69 69 ALA HA H 1 4.281 0.01 . 1 . . . . . . . . 4905 1 700 . 1 1 69 69 ALA HB1 H 1 1.382 0.01 . 1 . . . . . . . . 4905 1 701 . 1 1 69 69 ALA HB2 H 1 1.382 0.01 . 1 . . . . . . . . 4905 1 702 . 1 1 69 69 ALA HB3 H 1 1.382 0.01 . 1 . . . . . . . . 4905 1 703 . 1 1 69 69 ALA N N 15 125.016 0.20 . 1 . . . . . . . . 4905 1 704 . 1 1 70 70 LYS C C 13 176.441 0.20 . 1 . . . . . . . . 4905 1 705 . 1 1 70 70 LYS CA C 13 56.308 0.20 . 1 . . . . . . . . 4905 1 706 . 1 1 70 70 LYS CB C 13 33.381 0.20 . 1 . . . . . . . . 4905 1 707 . 1 1 70 70 LYS H H 1 8.240 0.01 . 1 . . . . . . . . 4905 1 708 . 1 1 70 70 LYS HA H 1 4.275 0.01 . 1 . . . . . . . . 4905 1 709 . 1 1 70 70 LYS HB2 H 1 1.725 0.01 . 4 . . . . . . . . 4905 1 710 . 1 1 70 70 LYS HB3 H 1 1.790 0.01 . 4 . . . . . . . . 4905 1 711 . 1 1 70 70 LYS HG2 H 1 1.431 0.01 . 4 . . . . . . . . 4905 1 712 . 1 1 70 70 LYS HG3 H 1 1.431 0.01 . 4 . . . . . . . . 4905 1 713 . 1 1 70 70 LYS HE2 H 1 2.980 0.01 . 1 . . . . . . . . 4905 1 714 . 1 1 70 70 LYS HE3 H 1 2.980 0.01 . 1 . . . . . . . . 4905 1 715 . 1 1 70 70 LYS N N 15 121.352 0.20 . 1 . . . . . . . . 4905 1 716 . 1 1 71 71 LYS C C 13 176.404 0.20 . 1 . . . . . . . . 4905 1 717 . 1 1 71 71 LYS CA C 13 56.315 0.20 . 1 . . . . . . . . 4905 1 718 . 1 1 71 71 LYS CB C 13 33.279 0.20 . 1 . . . . . . . . 4905 1 719 . 1 1 71 71 LYS H H 1 8.337 0.01 . 1 . . . . . . . . 4905 1 720 . 1 1 71 71 LYS HA H 1 4.323 0.01 . 1 . . . . . . . . 4905 1 721 . 1 1 71 71 LYS HB2 H 1 1.710 0.01 . 4 . . . . . . . . 4905 1 722 . 1 1 71 71 LYS HB3 H 1 1.776 0.01 . 4 . . . . . . . . 4905 1 723 . 1 1 71 71 LYS HG2 H 1 1.355 0.01 . 4 . . . . . . . . 4905 1 724 . 1 1 71 71 LYS HG3 H 1 1.414 0.01 . 4 . . . . . . . . 4905 1 725 . 1 1 71 71 LYS HE2 H 1 2.983 0.01 . 1 . . . . . . . . 4905 1 726 . 1 1 71 71 LYS HE3 H 1 2.983 0.01 . 1 . . . . . . . . 4905 1 727 . 1 1 71 71 LYS N N 15 124.132 0.20 . 1 . . . . . . . . 4905 1 728 . 1 1 72 72 ILE C C 13 176.073 0.20 . 1 . . . . . . . . 4905 1 729 . 1 1 72 72 ILE CA C 13 61.053 0.20 . 1 . . . . . . . . 4905 1 730 . 1 1 72 72 ILE CB C 13 38.844 0.20 . 1 . . . . . . . . 4905 1 731 . 1 1 72 72 ILE H H 1 8.260 0.01 . 1 . . . . . . . . 4905 1 732 . 1 1 72 72 ILE HA H 1 4.151 0.01 . 1 . . . . . . . . 4905 1 733 . 1 1 72 72 ILE HB H 1 1.818 0.01 . 1 . . . . . . . . 4905 1 734 . 1 1 72 72 ILE HG12 H 1 1.164 0.01 . 2 . . . . . . . . 4905 1 735 . 1 1 72 72 ILE HG13 H 1 1.462 0.01 . 2 . . . . . . . . 4905 1 736 . 1 1 72 72 ILE HG21 H 1 0.876 0.01 . 1 . . . . . . . . 4905 1 737 . 1 1 72 72 ILE HG22 H 1 0.876 0.01 . 1 . . . . . . . . 4905 1 738 . 1 1 72 72 ILE HG23 H 1 0.876 0.01 . 1 . . . . . . . . 4905 1 739 . 1 1 72 72 ILE N N 15 123.780 0.20 . 1 . . . . . . . . 4905 1 740 . 1 1 73 73 GLU C C 13 177.801 0.20 . 1 . . . . . . . . 4905 1 741 . 1 1 73 73 GLU CA C 13 56.091 0.20 . 1 . . . . . . . . 4905 1 742 . 1 1 73 73 GLU CB C 13 30.100 0.20 . 1 . . . . . . . . 4905 1 743 . 1 1 73 73 GLU H H 1 8.480 0.01 . 1 . . . . . . . . 4905 1 744 . 1 1 73 73 GLU HA H 1 4.387 0.01 . 1 . . . . . . . . 4905 1 745 . 1 1 73 73 GLU HB2 H 1 1.916 0.01 . 2 . . . . . . . . 4905 1 746 . 1 1 73 73 GLU HB3 H 1 2.036 0.01 . 2 . . . . . . . . 4905 1 747 . 1 1 73 73 GLU HG2 H 1 2.293 0.01 . 1 . . . . . . . . 4905 1 748 . 1 1 73 73 GLU HG3 H 1 2.293 0.01 . 1 . . . . . . . . 4905 1 749 . 1 1 73 73 GLU N N 15 126.211 0.20 . 1 . . . . . . . . 4905 1 750 . 1 1 74 74 VAL C C 13 175.831 0.20 . 1 . . . . . . . . 4905 1 751 . 1 1 74 74 VAL CA C 13 62.243 0.20 . 1 . . . . . . . . 4905 1 752 . 1 1 74 74 VAL CB C 13 33.091 0.20 . 1 . . . . . . . . 4905 1 753 . 1 1 74 74 VAL H H 1 8.155 0.01 . 1 . . . . . . . . 4905 1 754 . 1 1 74 74 VAL HA H 1 4.075 0.01 . 1 . . . . . . . . 4905 1 755 . 1 1 74 74 VAL HB H 1 1.980 0.01 . 1 . . . . . . . . 4905 1 756 . 1 1 74 74 VAL HG11 H 1 0.895 0.01 . 2 . . . . . . . . 4905 1 757 . 1 1 74 74 VAL HG12 H 1 0.895 0.01 . 2 . . . . . . . . 4905 1 758 . 1 1 74 74 VAL HG13 H 1 0.895 0.01 . 2 . . . . . . . . 4905 1 759 . 1 1 74 74 VAL HG21 H 1 0.821 0.01 . 2 . . . . . . . . 4905 1 760 . 1 1 74 74 VAL HG22 H 1 0.821 0.01 . 2 . . . . . . . . 4905 1 761 . 1 1 74 74 VAL HG23 H 1 0.821 0.01 . 2 . . . . . . . . 4905 1 762 . 1 1 74 74 VAL N N 15 121.969 0.20 . 1 . . . . . . . . 4905 1 763 . 1 1 75 75 GLU C C 13 175.929 0.20 . 1 . . . . . . . . 4905 1 764 . 1 1 75 75 GLU CA C 13 56.132 0.20 . 1 . . . . . . . . 4905 1 765 . 1 1 75 75 GLU CB C 13 30.056 0.20 . 1 . . . . . . . . 4905 1 766 . 1 1 75 75 GLU H H 1 8.372 0.01 . 1 . . . . . . . . 4905 1 767 . 1 1 75 75 GLU HA H 1 4.294 0.01 . 1 . . . . . . . . 4905 1 768 . 1 1 75 75 GLU HB2 H 1 1.867 0.01 . 2 . . . . . . . . 4905 1 769 . 1 1 75 75 GLU HB3 H 1 1.948 0.01 . 2 . . . . . . . . 4905 1 770 . 1 1 75 75 GLU HG2 H 1 2.259 0.01 . 1 . . . . . . . . 4905 1 771 . 1 1 75 75 GLU HG3 H 1 2.259 0.01 . 1 . . . . . . . . 4905 1 772 . 1 1 75 75 GLU N N 15 124.625 0.20 . 1 . . . . . . . . 4905 1 773 . 1 1 76 76 PHE C C 13 175.490 0.20 . 1 . . . . . . . . 4905 1 774 . 1 1 76 76 PHE CA C 13 57.744 0.20 . 1 . . . . . . . . 4905 1 775 . 1 1 76 76 PHE CB C 13 39.839 0.20 . 1 . . . . . . . . 4905 1 776 . 1 1 76 76 PHE H H 1 8.236 0.01 . 1 . . . . . . . . 4905 1 777 . 1 1 76 76 PHE HA H 1 4.608 0.01 . 1 . . . . . . . . 4905 1 778 . 1 1 76 76 PHE HB2 H 1 2.976 0.01 . 2 . . . . . . . . 4905 1 779 . 1 1 76 76 PHE HB3 H 1 3.122 0.01 . 2 . . . . . . . . 4905 1 780 . 1 1 76 76 PHE N N 15 122.065 0.20 . 1 . . . . . . . . 4905 1 781 . 1 1 77 77 ASP C C 13 176.180 0.20 . 1 . . . . . . . . 4905 1 782 . 1 1 77 77 ASP CA C 13 54.076 0.20 . 1 . . . . . . . . 4905 1 783 . 1 1 77 77 ASP CB C 13 41.051 0.20 . 1 . . . . . . . . 4905 1 784 . 1 1 77 77 ASP H H 1 8.375 0.01 . 1 . . . . . . . . 4905 1 785 . 1 1 77 77 ASP HA H 1 4.593 0.01 . 1 . . . . . . . . 4905 1 786 . 1 1 77 77 ASP HB2 H 1 2.723 0.01 . 1 . . . . . . . . 4905 1 787 . 1 1 77 77 ASP HB3 H 1 2.723 0.01 . 1 . . . . . . . . 4905 1 788 . 1 1 77 77 ASP N N 15 122.382 0.20 . 1 . . . . . . . . 4905 1 789 . 1 1 78 78 LYS C C 13 177.146 0.20 . 1 . . . . . . . . 4905 1 790 . 1 1 78 78 LYS CA C 13 56.810 0.20 . 1 . . . . . . . . 4905 1 791 . 1 1 78 78 LYS CB C 13 32.924 0.20 . 1 . . . . . . . . 4905 1 792 . 1 1 78 78 LYS H H 1 8.248 0.01 . 1 . . . . . . . . 4905 1 793 . 1 1 78 78 LYS HA H 1 4.258 0.01 . 1 . . . . . . . . 4905 1 794 . 1 1 78 78 LYS HB2 H 1 1.742 0.01 . 4 . . . . . . . . 4905 1 795 . 1 1 78 78 LYS HB3 H 1 1.890 0.01 . 4 . . . . . . . . 4905 1 796 . 1 1 78 78 LYS HG2 H 1 1.416 0.01 . 4 . . . . . . . . 4905 1 797 . 1 1 78 78 LYS HG3 H 1 1.416 0.01 . 4 . . . . . . . . 4905 1 798 . 1 1 78 78 LYS HE2 H 1 2.967 0.01 . 1 . . . . . . . . 4905 1 799 . 1 1 78 78 LYS HE3 H 1 2.967 0.01 . 1 . . . . . . . . 4905 1 800 . 1 1 78 78 LYS N N 15 122.751 0.20 . 1 . . . . . . . . 4905 1 801 . 1 1 79 79 GLY C C 13 174.097 0.20 . 1 . . . . . . . . 4905 1 802 . 1 1 79 79 GLY CA C 13 45.411 0.20 . 1 . . . . . . . . 4905 1 803 . 1 1 79 79 GLY H H 1 8.405 0.01 . 1 . . . . . . . . 4905 1 804 . 1 1 79 79 GLY HA2 H 1 3.933 0.01 . 1 . . . . . . . . 4905 1 805 . 1 1 79 79 GLY HA3 H 1 3.933 0.01 . 1 . . . . . . . . 4905 1 806 . 1 1 79 79 GLY N N 15 109.544 0.20 . 1 . . . . . . . . 4905 1 807 . 1 1 80 80 GLN C C 13 176.060 0.20 . 1 . . . . . . . . 4905 1 808 . 1 1 80 80 GLN CA C 13 55.871 0.20 . 1 . . . . . . . . 4905 1 809 . 1 1 80 80 GLN CB C 13 29.810 0.20 . 1 . . . . . . . . 4905 1 810 . 1 1 80 80 GLN H H 1 8.141 0.01 . 1 . . . . . . . . 4905 1 811 . 1 1 80 80 GLN HA H 1 4.338 0.01 . 1 . . . . . . . . 4905 1 812 . 1 1 80 80 GLN HB2 H 1 1.943 0.01 . 2 . . . . . . . . 4905 1 813 . 1 1 80 80 GLN HB3 H 1 2.073 0.01 . 2 . . . . . . . . 4905 1 814 . 1 1 80 80 GLN HG2 H 1 2.303 0.01 . 1 . . . . . . . . 4905 1 815 . 1 1 80 80 GLN HG3 H 1 2.303 0.01 . 1 . . . . . . . . 4905 1 816 . 1 1 80 80 GLN N N 15 120.264 0.20 . 1 . . . . . . . . 4905 1 817 . 1 1 81 81 ARG C C 13 176.368 0.20 . 1 . . . . . . . . 4905 1 818 . 1 1 81 81 ARG CA C 13 56.093 0.20 . 1 . . . . . . . . 4905 1 819 . 1 1 81 81 ARG CB C 13 31.283 0.20 . 1 . . . . . . . . 4905 1 820 . 1 1 81 81 ARG H H 1 8.477 0.01 . 1 . . . . . . . . 4905 1 821 . 1 1 81 81 ARG HA H 1 4.428 0.01 . 1 . . . . . . . . 4905 1 822 . 1 1 81 81 ARG HB2 H 1 1.748 0.01 . 2 . . . . . . . . 4905 1 823 . 1 1 81 81 ARG HB3 H 1 1.867 0.01 . 2 . . . . . . . . 4905 1 824 . 1 1 81 81 ARG HG2 H 1 1.593 0.01 . 2 . . . . . . . . 4905 1 825 . 1 1 81 81 ARG HG3 H 1 1.643 0.01 . 2 . . . . . . . . 4905 1 826 . 1 1 81 81 ARG HD2 H 1 3.138 0.01 . 1 . . . . . . . . 4905 1 827 . 1 1 81 81 ARG HD3 H 1 3.138 0.01 . 1 . . . . . . . . 4905 1 828 . 1 1 81 81 ARG N N 15 122.817 0.20 . 1 . . . . . . . . 4905 1 829 . 1 1 82 82 THR C C 13 174.443 0.20 . 1 . . . . . . . . 4905 1 830 . 1 1 82 82 THR CA C 13 61.057 0.20 . 1 . . . . . . . . 4905 1 831 . 1 1 82 82 THR CB C 13 70.476 0.20 . 1 . . . . . . . . 4905 1 832 . 1 1 82 82 THR H H 1 8.163 0.01 . 1 . . . . . . . . 4905 1 833 . 1 1 82 82 THR HA H 1 4.544 0.01 . 1 . . . . . . . . 4905 1 834 . 1 1 82 82 THR HB H 1 4.150 0.01 . 1 . . . . . . . . 4905 1 835 . 1 1 82 82 THR HG21 H 1 1.053 0.01 . 1 . . . . . . . . 4905 1 836 . 1 1 82 82 THR HG22 H 1 1.053 0.01 . 1 . . . . . . . . 4905 1 837 . 1 1 82 82 THR HG23 H 1 1.053 0.01 . 1 . . . . . . . . 4905 1 838 . 1 1 82 82 THR N N 15 114.444 0.20 . 1 . . . . . . . . 4905 1 839 . 1 1 83 83 ASP C C 13 176.997 0.20 . 1 . . . . . . . . 4905 1 840 . 1 1 83 83 ASP CA C 13 53.549 0.20 . 1 . . . . . . . . 4905 1 841 . 1 1 83 83 ASP CB C 13 41.349 0.20 . 1 . . . . . . . . 4905 1 842 . 1 1 83 83 ASP H H 1 8.451 0.01 . 1 . . . . . . . . 4905 1 843 . 1 1 83 83 ASP HA H 1 4.652 0.01 . 1 . . . . . . . . 4905 1 844 . 1 1 83 83 ASP HB2 H 1 2.695 0.01 . 2 . . . . . . . . 4905 1 845 . 1 1 83 83 ASP HB3 H 1 2.881 0.01 . 2 . . . . . . . . 4905 1 846 . 1 1 83 83 ASP N N 15 122.685 0.20 . 1 . . . . . . . . 4905 1 847 . 1 1 84 84 LYS C C 13 176.441 0.20 . 1 . . . . . . . . 4905 1 848 . 1 1 84 84 LYS CA C 13 57.414 0.20 . 1 . . . . . . . . 4905 1 849 . 1 1 84 84 LYS CB C 13 32.710 0.20 . 1 . . . . . . . . 4905 1 850 . 1 1 84 84 LYS H H 1 8.242 0.01 . 1 . . . . . . . . 4905 1 851 . 1 1 84 84 LYS HA H 1 4.110 0.01 . 1 . . . . . . . . 4905 1 852 . 1 1 84 84 LYS HB2 H 1 1.583 0.01 . 4 . . . . . . . . 4905 1 853 . 1 1 84 84 LYS HB3 H 1 1.583 0.01 . 4 . . . . . . . . 4905 1 854 . 1 1 84 84 LYS HG2 H 1 0.990 0.01 . 4 . . . . . . . . 4905 1 855 . 1 1 84 84 LYS HG3 H 1 1.072 0.01 . 4 . . . . . . . . 4905 1 856 . 1 1 84 84 LYS HE2 H 1 2.852 0.01 . 1 . . . . . . . . 4905 1 857 . 1 1 84 84 LYS HE3 H 1 2.852 0.01 . 1 . . . . . . . . 4905 1 858 . 1 1 84 84 LYS N N 15 120.961 0.20 . 1 . . . . . . . . 4905 1 859 . 1 1 85 85 TYR C C 13 176.338 0.20 . 1 . . . . . . . . 4905 1 860 . 1 1 85 85 TYR CA C 13 57.665 0.20 . 1 . . . . . . . . 4905 1 861 . 1 1 85 85 TYR CB C 13 38.754 0.20 . 1 . . . . . . . . 4905 1 862 . 1 1 85 85 TYR H H 1 8.092 0.01 . 1 . . . . . . . . 4905 1 863 . 1 1 85 85 TYR HA H 1 4.593 0.01 . 1 . . . . . . . . 4905 1 864 . 1 1 85 85 TYR HB2 H 1 2.897 0.01 . 2 . . . . . . . . 4905 1 865 . 1 1 85 85 TYR HB3 H 1 3.199 0.01 . 2 . . . . . . . . 4905 1 866 . 1 1 85 85 TYR N N 15 119.890 0.20 . 1 . . . . . . . . 4905 1 867 . 1 1 86 86 GLY C C 13 174.069 0.20 . 1 . . . . . . . . 4905 1 868 . 1 1 86 86 GLY CA C 13 45.500 0.20 . 1 . . . . . . . . 4905 1 869 . 1 1 86 86 GLY H H 1 8.095 0.01 . 1 . . . . . . . . 4905 1 870 . 1 1 86 86 GLY HA2 H 1 3.930 0.01 . 2 . . . . . . . . 4905 1 871 . 1 1 86 86 GLY HA3 H 1 3.777 0.01 . 2 . . . . . . . . 4905 1 872 . 1 1 86 86 GLY N N 15 109.834 0.20 . 1 . . . . . . . . 4905 1 873 . 1 1 87 87 ARG C C 13 176.180 0.20 . 1 . . . . . . . . 4905 1 874 . 1 1 87 87 ARG CA C 13 56.350 0.20 . 1 . . . . . . . . 4905 1 875 . 1 1 87 87 ARG CB C 13 30.780 0.20 . 1 . . . . . . . . 4905 1 876 . 1 1 87 87 ARG H H 1 8.232 0.01 . 1 . . . . . . . . 4905 1 877 . 1 1 87 87 ARG HA H 1 4.306 0.01 . 1 . . . . . . . . 4905 1 878 . 1 1 87 87 ARG HB2 H 1 1.726 0.01 . 1 . . . . . . . . 4905 1 879 . 1 1 87 87 ARG HB3 H 1 1.726 0.01 . 1 . . . . . . . . 4905 1 880 . 1 1 87 87 ARG HG2 H 1 1.493 0.01 . 1 . . . . . . . . 4905 1 881 . 1 1 87 87 ARG HG3 H 1 1.493 0.01 . 1 . . . . . . . . 4905 1 882 . 1 1 87 87 ARG HD2 H 1 3.103 0.01 . 1 . . . . . . . . 4905 1 883 . 1 1 87 87 ARG HD3 H 1 3.103 0.01 . 1 . . . . . . . . 4905 1 884 . 1 1 87 87 ARG N N 15 121.527 0.20 . 1 . . . . . . . . 4905 1 885 . 1 1 88 88 TRP C C 13 176.187 0.20 . 1 . . . . . . . . 4905 1 886 . 1 1 88 88 TRP CA C 13 57.401 0.20 . 1 . . . . . . . . 4905 1 887 . 1 1 88 88 TRP CB C 13 29.557 0.20 . 1 . . . . . . . . 4905 1 888 . 1 1 88 88 TRP H H 1 8.264 0.01 . 1 . . . . . . . . 4905 1 889 . 1 1 88 88 TRP HA H 1 4.670 0.01 . 1 . . . . . . . . 4905 1 890 . 1 1 88 88 TRP HB2 H 1 3.180 0.01 . 2 . . . . . . . . 4905 1 891 . 1 1 88 88 TRP HB3 H 1 3.291 0.01 . 2 . . . . . . . . 4905 1 892 . 1 1 88 88 TRP N N 15 122.840 0.20 . 1 . . . . . . . . 4905 1 893 . 1 1 89 89 LEU C C 13 176.510 0.20 . 1 . . . . . . . . 4905 1 894 . 1 1 89 89 LEU CA C 13 54.989 0.20 . 1 . . . . . . . . 4905 1 895 . 1 1 89 89 LEU CB C 13 42.695 0.20 . 1 . . . . . . . . 4905 1 896 . 1 1 89 89 LEU H H 1 8.040 0.01 . 1 . . . . . . . . 4905 1 897 . 1 1 89 89 LEU HA H 1 4.234 0.01 . 1 . . . . . . . . 4905 1 898 . 1 1 89 89 LEU HB2 H 1 1.472 0.01 . 1 . . . . . . . . 4905 1 899 . 1 1 89 89 LEU HB3 H 1 1.472 0.01 . 1 . . . . . . . . 4905 1 900 . 1 1 89 89 LEU HG H 1 1.398 0.01 . 1 . . . . . . . . 4905 1 901 . 1 1 89 89 LEU HD11 H 1 0.807 0.01 . 1 . . . . . . . . 4905 1 902 . 1 1 89 89 LEU HD12 H 1 0.807 0.01 . 1 . . . . . . . . 4905 1 903 . 1 1 89 89 LEU HD13 H 1 0.807 0.01 . 1 . . . . . . . . 4905 1 904 . 1 1 89 89 LEU HD21 H 1 0.807 0.01 . 1 . . . . . . . . 4905 1 905 . 1 1 89 89 LEU HD22 H 1 0.807 0.01 . 1 . . . . . . . . 4905 1 906 . 1 1 89 89 LEU HD23 H 1 0.807 0.01 . 1 . . . . . . . . 4905 1 907 . 1 1 89 89 LEU N N 15 124.898 0.20 . 1 . . . . . . . . 4905 1 908 . 1 1 90 90 ALA C C 13 177.232 0.20 . 1 . . . . . . . . 4905 1 909 . 1 1 90 90 ALA CA C 13 52.542 0.20 . 1 . . . . . . . . 4905 1 910 . 1 1 90 90 ALA CB C 13 19.461 0.20 . 1 . . . . . . . . 4905 1 911 . 1 1 90 90 ALA H H 1 8.022 0.01 . 1 . . . . . . . . 4905 1 912 . 1 1 90 90 ALA HA H 1 4.149 0.01 . 1 . . . . . . . . 4905 1 913 . 1 1 90 90 ALA HB1 H 1 1.269 0.01 . 1 . . . . . . . . 4905 1 914 . 1 1 90 90 ALA HB2 H 1 1.269 0.01 . 1 . . . . . . . . 4905 1 915 . 1 1 90 90 ALA HB3 H 1 1.269 0.01 . 1 . . . . . . . . 4905 1 916 . 1 1 90 90 ALA N N 15 124.471 0.20 . 1 . . . . . . . . 4905 1 917 . 1 1 91 91 TYR C C 13 175.398 0.20 . 1 . . . . . . . . 4905 1 918 . 1 1 91 91 TYR CA C 13 57.818 0.20 . 1 . . . . . . . . 4905 1 919 . 1 1 91 91 TYR CB C 13 39.076 0.20 . 1 . . . . . . . . 4905 1 920 . 1 1 91 91 TYR H H 1 7.955 0.01 . 1 . . . . . . . . 4905 1 921 . 1 1 91 91 TYR HA H 1 4.511 0.01 . 1 . . . . . . . . 4905 1 922 . 1 1 91 91 TYR HB2 H 1 2.887 0.01 . 1 . . . . . . . . 4905 1 923 . 1 1 91 91 TYR HB3 H 1 2.887 0.01 . 1 . . . . . . . . 4905 1 924 . 1 1 91 91 TYR N N 15 119.602 0.20 . 1 . . . . . . . . 4905 1 925 . 1 1 92 92 ILE C C 13 175.579 0.20 . 1 . . . . . . . . 4905 1 926 . 1 1 92 92 ILE CA C 13 60.923 0.20 . 1 . . . . . . . . 4905 1 927 . 1 1 92 92 ILE CB C 13 39.017 0.20 . 1 . . . . . . . . 4905 1 928 . 1 1 92 92 ILE H H 1 7.877 0.01 . 1 . . . . . . . . 4905 1 929 . 1 1 92 92 ILE HA H 1 4.091 0.01 . 1 . . . . . . . . 4905 1 930 . 1 1 92 92 ILE HB H 1 1.663 0.01 . 1 . . . . . . . . 4905 1 931 . 1 1 92 92 ILE HG12 H 1 0.991 0.01 . 2 . . . . . . . . 4905 1 932 . 1 1 92 92 ILE HG13 H 1 1.227 0.01 . 2 . . . . . . . . 4905 1 933 . 1 1 92 92 ILE HG21 H 1 0.710 0.01 . 1 . . . . . . . . 4905 1 934 . 1 1 92 92 ILE HG22 H 1 0.710 0.01 . 1 . . . . . . . . 4905 1 935 . 1 1 92 92 ILE HG23 H 1 0.710 0.01 . 1 . . . . . . . . 4905 1 936 . 1 1 92 92 ILE N N 15 122.533 0.20 . 1 . . . . . . . . 4905 1 937 . 1 1 93 93 TYR C C 13 175.724 0.20 . 1 . . . . . . . . 4905 1 938 . 1 1 93 93 TYR CA C 13 57.705 0.20 . 1 . . . . . . . . 4905 1 939 . 1 1 93 93 TYR CB C 13 39.061 0.20 . 1 . . . . . . . . 4905 1 940 . 1 1 93 93 TYR H H 1 8.119 0.01 . 1 . . . . . . . . 4905 1 941 . 1 1 93 93 TYR HA H 1 4.591 0.01 . 1 . . . . . . . . 4905 1 942 . 1 1 93 93 TYR HB2 H 1 2.857 0.01 . 2 . . . . . . . . 4905 1 943 . 1 1 93 93 TYR HB3 H 1 3.045 0.01 . 2 . . . . . . . . 4905 1 944 . 1 1 93 93 TYR N N 15 124.477 0.20 . 1 . . . . . . . . 4905 1 945 . 1 1 94 94 ALA C C 13 177.044 0.20 . 1 . . . . . . . . 4905 1 946 . 1 1 94 94 ALA CA C 13 52.517 0.20 . 1 . . . . . . . . 4905 1 947 . 1 1 94 94 ALA CB C 13 19.434 0.20 . 1 . . . . . . . . 4905 1 948 . 1 1 94 94 ALA H H 1 8.252 0.01 . 1 . . . . . . . . 4905 1 949 . 1 1 94 94 ALA HA H 1 4.308 0.01 . 1 . . . . . . . . 4905 1 950 . 1 1 94 94 ALA HB1 H 1 1.350 0.01 . 1 . . . . . . . . 4905 1 951 . 1 1 94 94 ALA HB2 H 1 1.350 0.01 . 1 . . . . . . . . 4905 1 952 . 1 1 94 94 ALA HB3 H 1 1.350 0.01 . 1 . . . . . . . . 4905 1 953 . 1 1 94 94 ALA N N 15 126.230 0.20 . 1 . . . . . . . . 4905 1 954 . 1 1 95 95 ASP C C 13 176.633 0.20 . 1 . . . . . . . . 4905 1 955 . 1 1 95 95 ASP CA C 13 54.212 0.20 . 1 . . . . . . . . 4905 1 956 . 1 1 95 95 ASP CB C 13 40.825 0.20 . 1 . . . . . . . . 4905 1 957 . 1 1 95 95 ASP H H 1 8.237 0.01 . 1 . . . . . . . . 4905 1 958 . 1 1 95 95 ASP HA H 1 4.549 0.01 . 1 . . . . . . . . 4905 1 959 . 1 1 95 95 ASP HB2 H 1 2.730 0.01 . 1 . . . . . . . . 4905 1 960 . 1 1 95 95 ASP HB3 H 1 2.730 0.01 . 1 . . . . . . . . 4905 1 961 . 1 1 95 95 ASP N N 15 119.854 0.20 . 1 . . . . . . . . 4905 1 962 . 1 1 96 96 GLY C C 13 174.194 0.20 . 1 . . . . . . . . 4905 1 963 . 1 1 96 96 GLY CA C 13 45.671 0.20 . 1 . . . . . . . . 4905 1 964 . 1 1 96 96 GLY H H 1 8.246 0.01 . 1 . . . . . . . . 4905 1 965 . 1 1 96 96 GLY HA2 H 1 3.887 0.01 . 2 . . . . . . . . 4905 1 966 . 1 1 96 96 GLY HA3 H 1 3.977 0.01 . 2 . . . . . . . . 4905 1 967 . 1 1 96 96 GLY N N 15 109.013 0.20 . 1 . . . . . . . . 4905 1 968 . 1 1 97 97 LYS C C 13 176.413 0.20 . 1 . . . . . . . . 4905 1 969 . 1 1 97 97 LYS CA C 13 56.337 0.20 . 1 . . . . . . . . 4905 1 970 . 1 1 97 97 LYS CB C 13 33.387 0.20 . 1 . . . . . . . . 4905 1 971 . 1 1 97 97 LYS H H 1 8.037 0.01 . 1 . . . . . . . . 4905 1 972 . 1 1 97 97 LYS HA H 1 4.336 0.01 . 1 . . . . . . . . 4905 1 973 . 1 1 97 97 LYS HB2 H 1 1.775 0.01 . 4 . . . . . . . . 4905 1 974 . 1 1 97 97 LYS HB3 H 1 1.775 0.01 . 4 . . . . . . . . 4905 1 975 . 1 1 97 97 LYS HG2 H 1 1.382 0.01 . 4 . . . . . . . . 4905 1 976 . 1 1 97 97 LYS HG3 H 1 1.382 0.01 . 4 . . . . . . . . 4905 1 977 . 1 1 97 97 LYS HE2 H 1 2.961 0.01 . 1 . . . . . . . . 4905 1 978 . 1 1 97 97 LYS HE3 H 1 2.961 0.01 . 1 . . . . . . . . 4905 1 979 . 1 1 97 97 LYS N N 15 121.033 0.20 . 1 . . . . . . . . 4905 1 980 . 1 1 98 98 MET C C 13 176.236 0.20 . 1 . . . . . . . . 4905 1 981 . 1 1 98 98 MET CA C 13 55.604 0.20 . 1 . . . . . . . . 4905 1 982 . 1 1 98 98 MET CB C 13 33.223 0.20 . 1 . . . . . . . . 4905 1 983 . 1 1 98 98 MET H H 1 8.385 0.01 . 1 . . . . . . . . 4905 1 984 . 1 1 98 98 MET HA H 1 4.479 0.01 . 1 . . . . . . . . 4905 1 985 . 1 1 98 98 MET HB2 H 1 2.020 0.01 . 1 . . . . . . . . 4905 1 986 . 1 1 98 98 MET HB3 H 1 2.020 0.01 . 1 . . . . . . . . 4905 1 987 . 1 1 98 98 MET HG2 H 1 2.536 0.01 . 1 . . . . . . . . 4905 1 988 . 1 1 98 98 MET HG3 H 1 2.536 0.01 . 1 . . . . . . . . 4905 1 989 . 1 1 98 98 MET N N 15 121.972 0.20 . 1 . . . . . . . . 4905 1 990 . 1 1 99 99 VAL C C 13 175.633 0.20 . 1 . . . . . . . . 4905 1 991 . 1 1 99 99 VAL CA C 13 62.308 0.20 . 1 . . . . . . . . 4905 1 992 . 1 1 99 99 VAL CB C 13 33.196 0.20 . 1 . . . . . . . . 4905 1 993 . 1 1 99 99 VAL H H 1 8.202 0.01 . 1 . . . . . . . . 4905 1 994 . 1 1 99 99 VAL HA H 1 4.106 0.01 . 1 . . . . . . . . 4905 1 995 . 1 1 99 99 VAL HB H 1 2.053 0.01 . 1 . . . . . . . . 4905 1 996 . 1 1 99 99 VAL HG11 H 1 0.899 0.01 . 1 . . . . . . . . 4905 1 997 . 1 1 99 99 VAL HG12 H 1 0.899 0.01 . 1 . . . . . . . . 4905 1 998 . 1 1 99 99 VAL HG13 H 1 0.899 0.01 . 1 . . . . . . . . 4905 1 999 . 1 1 99 99 VAL HG21 H 1 0.899 0.01 . 1 . . . . . . . . 4905 1 1000 . 1 1 99 99 VAL HG22 H 1 0.899 0.01 . 1 . . . . . . . . 4905 1 1001 . 1 1 99 99 VAL HG23 H 1 0.899 0.01 . 1 . . . . . . . . 4905 1 1002 . 1 1 99 99 VAL N N 15 122.120 0.20 . 1 . . . . . . . . 4905 1 1003 . 1 1 100 100 ASN C C 13 175.507 0.20 . 1 . . . . . . . . 4905 1 1004 . 1 1 100 100 ASN CA C 13 53.272 0.20 . 1 . . . . . . . . 4905 1 1005 . 1 1 100 100 ASN CB C 13 38.893 0.20 . 1 . . . . . . . . 4905 1 1006 . 1 1 100 100 ASN H H 1 8.485 0.01 . 1 . . . . . . . . 4905 1 1007 . 1 1 100 100 ASN HA H 1 4.700 0.01 . 1 . . . . . . . . 4905 1 1008 . 1 1 100 100 ASN HB2 H 1 2.725 0.01 . 2 . . . . . . . . 4905 1 1009 . 1 1 100 100 ASN HB3 H 1 2.851 0.01 . 2 . . . . . . . . 4905 1 1010 . 1 1 100 100 ASN N N 15 123.022 0.20 . 1 . . . . . . . . 4905 1 1011 . 1 1 101 101 GLU C C 13 176.153 0.20 . 1 . . . . . . . . 4905 1 1012 . 1 1 101 101 GLU CA C 13 56.824 0.20 . 1 . . . . . . . . 4905 1 1013 . 1 1 101 101 GLU CB C 13 29.803 0.20 . 1 . . . . . . . . 4905 1 1014 . 1 1 101 101 GLU H H 1 8.454 0.01 . 1 . . . . . . . . 4905 1 1015 . 1 1 101 101 GLU HA H 1 4.220 0.01 . 1 . . . . . . . . 4905 1 1016 . 1 1 101 101 GLU HB2 H 1 1.958 0.01 . 1 . . . . . . . . 4905 1 1017 . 1 1 101 101 GLU HB3 H 1 1.958 0.01 . 1 . . . . . . . . 4905 1 1018 . 1 1 101 101 GLU HG2 H 1 2.341 0.01 . 1 . . . . . . . . 4905 1 1019 . 1 1 101 101 GLU HG3 H 1 2.341 0.01 . 1 . . . . . . . . 4905 1 1020 . 1 1 101 101 GLU N N 15 122.958 0.20 . 1 . . . . . . . . 4905 1 1021 . 1 1 102 102 ALA C C 13 177.886 0.20 . 1 . . . . . . . . 4905 1 1022 . 1 1 102 102 ALA CA C 13 52.959 0.20 . 1 . . . . . . . . 4905 1 1023 . 1 1 102 102 ALA CB C 13 19.009 0.20 . 1 . . . . . . . . 4905 1 1024 . 1 1 102 102 ALA H H 1 8.226 0.01 . 1 . . . . . . . . 4905 1 1025 . 1 1 102 102 ALA HA H 1 4.260 0.01 . 1 . . . . . . . . 4905 1 1026 . 1 1 102 102 ALA HB1 H 1 1.382 0.01 . 1 . . . . . . . . 4905 1 1027 . 1 1 102 102 ALA HB2 H 1 1.382 0.01 . 1 . . . . . . . . 4905 1 1028 . 1 1 102 102 ALA HB3 H 1 1.382 0.01 . 1 . . . . . . . . 4905 1 1029 . 1 1 102 102 ALA N N 15 124.213 0.20 . 1 . . . . . . . . 4905 1 1030 . 1 1 103 103 LEU C C 13 177.563 0.20 . 1 . . . . . . . . 4905 1 1031 . 1 1 103 103 LEU CA C 13 55.417 0.20 . 1 . . . . . . . . 4905 1 1032 . 1 1 103 103 LEU CB C 13 42.403 0.20 . 1 . . . . . . . . 4905 1 1033 . 1 1 103 103 LEU H H 1 7.930 0.01 . 1 . . . . . . . . 4905 1 1034 . 1 1 103 103 LEU HA H 1 4.311 0.01 . 1 . . . . . . . . 4905 1 1035 . 1 1 103 103 LEU HB2 H 1 1.635 0.01 . 1 . . . . . . . . 4905 1 1036 . 1 1 103 103 LEU HB3 H 1 1.635 0.01 . 1 . . . . . . . . 4905 1 1037 . 1 1 103 103 LEU HD11 H 1 0.847 0.01 . 2 . . . . . . . . 4905 1 1038 . 1 1 103 103 LEU HD12 H 1 0.847 0.01 . 2 . . . . . . . . 4905 1 1039 . 1 1 103 103 LEU HD13 H 1 0.847 0.01 . 2 . . . . . . . . 4905 1 1040 . 1 1 103 103 LEU HD21 H 1 0.915 0.01 . 2 . . . . . . . . 4905 1 1041 . 1 1 103 103 LEU HD22 H 1 0.915 0.01 . 2 . . . . . . . . 4905 1 1042 . 1 1 103 103 LEU HD23 H 1 0.915 0.01 . 2 . . . . . . . . 4905 1 1043 . 1 1 103 103 LEU N N 15 120.816 0.20 . 1 . . . . . . . . 4905 1 1044 . 1 1 104 104 VAL C C 13 176.424 0.20 . 1 . . . . . . . . 4905 1 1045 . 1 1 104 104 VAL CA C 13 62.700 0.20 . 1 . . . . . . . . 4905 1 1046 . 1 1 104 104 VAL CB C 13 32.830 0.20 . 1 . . . . . . . . 4905 1 1047 . 1 1 104 104 VAL H H 1 7.956 0.01 . 1 . . . . . . . . 4905 1 1048 . 1 1 104 104 VAL HA H 1 4.056 0.01 . 1 . . . . . . . . 4905 1 1049 . 1 1 104 104 VAL HB H 1 2.053 0.01 . 1 . . . . . . . . 4905 1 1050 . 1 1 104 104 VAL HG11 H 1 0.917 0.01 . 1 . . . . . . . . 4905 1 1051 . 1 1 104 104 VAL HG12 H 1 0.917 0.01 . 1 . . . . . . . . 4905 1 1052 . 1 1 104 104 VAL HG13 H 1 0.917 0.01 . 1 . . . . . . . . 4905 1 1053 . 1 1 104 104 VAL HG21 H 1 0.917 0.01 . 1 . . . . . . . . 4905 1 1054 . 1 1 104 104 VAL HG22 H 1 0.917 0.01 . 1 . . . . . . . . 4905 1 1055 . 1 1 104 104 VAL HG23 H 1 0.917 0.01 . 1 . . . . . . . . 4905 1 1056 . 1 1 104 104 VAL N N 15 121.455 0.20 . 1 . . . . . . . . 4905 1 1057 . 1 1 105 105 ARG C C 13 176.300 0.20 . 1 . . . . . . . . 4905 1 1058 . 1 1 105 105 ARG CA C 13 56.327 0.20 . 1 . . . . . . . . 4905 1 1059 . 1 1 105 105 ARG CB C 13 30.859 0.20 . 1 . . . . . . . . 4905 1 1060 . 1 1 105 105 ARG H H 1 8.342 0.01 . 1 . . . . . . . . 4905 1 1061 . 1 1 105 105 ARG HA H 1 4.322 0.01 . 1 . . . . . . . . 4905 1 1062 . 1 1 105 105 ARG HB2 H 1 1.838 0.01 . 2 . . . . . . . . 4905 1 1063 . 1 1 105 105 ARG HB3 H 1 1.759 0.01 . 2 . . . . . . . . 4905 1 1064 . 1 1 105 105 ARG HG2 H 1 1.644 0.01 . 1 . . . . . . . . 4905 1 1065 . 1 1 105 105 ARG HG3 H 1 1.644 0.01 . 1 . . . . . . . . 4905 1 1066 . 1 1 105 105 ARG HD2 H 1 3.180 0.01 . 1 . . . . . . . . 4905 1 1067 . 1 1 105 105 ARG HD3 H 1 3.180 0.01 . 1 . . . . . . . . 4905 1 1068 . 1 1 105 105 ARG N N 15 125.026 0.20 . 1 . . . . . . . . 4905 1 1069 . 1 1 106 106 GLN C C 13 176.417 0.20 . 1 . . . . . . . . 4905 1 1070 . 1 1 106 106 GLN CA C 13 56.125 0.20 . 1 . . . . . . . . 4905 1 1071 . 1 1 106 106 GLN CB C 13 29.832 0.20 . 1 . . . . . . . . 4905 1 1072 . 1 1 106 106 GLN H H 1 8.360 0.01 . 1 . . . . . . . . 4905 1 1073 . 1 1 106 106 GLN HA H 1 4.334 0.01 . 1 . . . . . . . . 4905 1 1074 . 1 1 106 106 GLN HB2 H 1 1.995 0.01 . 2 . . . . . . . . 4905 1 1075 . 1 1 106 106 GLN HB3 H 1 2.115 0.01 . 2 . . . . . . . . 4905 1 1076 . 1 1 106 106 GLN HG2 H 1 2.384 0.01 . 1 . . . . . . . . 4905 1 1077 . 1 1 106 106 GLN HG3 H 1 2.384 0.01 . 1 . . . . . . . . 4905 1 1078 . 1 1 106 106 GLN N N 15 122.090 0.20 . 1 . . . . . . . . 4905 1 1079 . 1 1 107 107 GLY C C 13 173.847 0.20 . 1 . . . . . . . . 4905 1 1080 . 1 1 107 107 GLY CA C 13 45.326 0.20 . 1 . . . . . . . . 4905 1 1081 . 1 1 107 107 GLY H H 1 8.388 0.01 . 1 . . . . . . . . 4905 1 1082 . 1 1 107 107 GLY HA2 H 1 3.962 0.01 . 1 . . . . . . . . 4905 1 1083 . 1 1 107 107 GLY HA3 H 1 3.962 0.01 . 1 . . . . . . . . 4905 1 1084 . 1 1 107 107 GLY N N 15 110.578 0.20 . 1 . . . . . . . . 4905 1 1085 . 1 1 108 108 LEU C C 13 177.007 0.20 . 1 . . . . . . . . 4905 1 1086 . 1 1 108 108 LEU CA C 13 55.018 0.20 . 1 . . . . . . . . 4905 1 1087 . 1 1 108 108 LEU CB C 13 42.872 0.20 . 1 . . . . . . . . 4905 1 1088 . 1 1 108 108 LEU H H 1 8.052 0.01 . 1 . . . . . . . . 4905 1 1089 . 1 1 108 108 LEU HA H 1 4.358 0.01 . 1 . . . . . . . . 4905 1 1090 . 1 1 108 108 LEU HB2 H 1 1.601 0.01 . 1 . . . . . . . . 4905 1 1091 . 1 1 108 108 LEU HB3 H 1 1.601 0.01 . 1 . . . . . . . . 4905 1 1092 . 1 1 108 108 LEU HD11 H 1 0.900 0.01 . 1 . . . . . . . . 4905 1 1093 . 1 1 108 108 LEU HD12 H 1 0.900 0.01 . 1 . . . . . . . . 4905 1 1094 . 1 1 108 108 LEU HD13 H 1 0.900 0.01 . 1 . . . . . . . . 4905 1 1095 . 1 1 108 108 LEU HD21 H 1 0.900 0.01 . 1 . . . . . . . . 4905 1 1096 . 1 1 108 108 LEU HD22 H 1 0.900 0.01 . 1 . . . . . . . . 4905 1 1097 . 1 1 108 108 LEU HD23 H 1 0.900 0.01 . 1 . . . . . . . . 4905 1 1098 . 1 1 108 108 LEU N N 15 122.127 0.20 . 1 . . . . . . . . 4905 1 1099 . 1 1 109 109 ALA C C 13 176.663 0.20 . 1 . . . . . . . . 4905 1 1100 . 1 1 109 109 ALA CA C 13 52.517 0.20 . 1 . . . . . . . . 4905 1 1101 . 1 1 109 109 ALA CB C 13 19.434 0.20 . 1 . . . . . . . . 4905 1 1102 . 1 1 109 109 ALA H H 1 8.270 0.01 . 1 . . . . . . . . 4905 1 1103 . 1 1 109 109 ALA HA H 1 4.324 0.01 . 1 . . . . . . . . 4905 1 1104 . 1 1 109 109 ALA HB1 H 1 1.382 0.01 . 1 . . . . . . . . 4905 1 1105 . 1 1 109 109 ALA HB2 H 1 1.382 0.01 . 1 . . . . . . . . 4905 1 1106 . 1 1 109 109 ALA HB3 H 1 1.382 0.01 . 1 . . . . . . . . 4905 1 1107 . 1 1 109 109 ALA N N 15 126.038 0.20 . 1 . . . . . . . . 4905 1 1108 . 1 1 110 110 LYS C C 13 181.232 0.20 . 1 . . . . . . . . 4905 1 1109 . 1 1 110 110 LYS CA C 13 57.729 0.20 . 1 . . . . . . . . 4905 1 1110 . 1 1 110 110 LYS CB C 13 33.935 0.20 . 1 . . . . . . . . 4905 1 1111 . 1 1 110 110 LYS H H 1 7.910 0.01 . 1 . . . . . . . . 4905 1 1112 . 1 1 110 110 LYS HA H 1 4.138 0.01 . 1 . . . . . . . . 4905 1 1113 . 1 1 110 110 LYS HB2 H 1 1.695 0.01 . 4 . . . . . . . . 4905 1 1114 . 1 1 110 110 LYS HB3 H 1 1.818 0.01 . 4 . . . . . . . . 4905 1 1115 . 1 1 110 110 LYS HG2 H 1 1.398 0.01 . 4 . . . . . . . . 4905 1 1116 . 1 1 110 110 LYS HG3 H 1 1.398 0.01 . 4 . . . . . . . . 4905 1 1117 . 1 1 110 110 LYS HE2 H 1 2.980 0.01 . 1 . . . . . . . . 4905 1 1118 . 1 1 110 110 LYS HE3 H 1 2.980 0.01 . 1 . . . . . . . . 4905 1 1119 . 1 1 110 110 LYS N N 15 126.434 0.20 . 1 . . . . . . . . 4905 1 stop_ save_