data_7012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of 55-72 segment of staphylococcal nuclease ; _BMRB_accession_number 7012 _BMRB_flat_file_name bmr7012.str _Entry_type original _Submission_date 2006-02-28 _Accession_date 2006-02-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang M. . . 2 Shan L. . . 3 Wang J. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 92 "13C chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-09-07 original author 'original release' 2007-11-16 update BMRB 'complete entry citation' stop_ loop_ _Related_BMRB_accession_number _Relationship 7011 '13-mer peptide (97-109) segment of staphylococcal nuclease' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Two peptide fragments G55-I72 and K97-A109 from staphylococcal nuclease exhibit different behaviors in conformational preferences for helix formation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16767771 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang M. . . 2 Shan L. . . 3 Wang J. F. . stop_ _Journal_abbreviation Biopolymers _Journal_volume 83 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 268 _Page_last 279 _Year 2006 _Details . loop_ _Keyword SNase(55-72) 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_Thermonuclease _Saveframe_category molecular_system _Mol_system_name '18-mer peptide from Thermonuclease (E.C.3.1.31.1)' _Abbreviation_common Thermonuclease _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '18-mer peptide from Thermonuclease' $Thermonuclease stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Thermonuclease _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '18-mer peptide from Thermonuclease (E.C.3.1.31.1)' _Abbreviation_common '18-mer peptide from Thermonuclease (E.C.3.1.31.1)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence GPEASAFTKKMVENAKKI loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 55 GLY 2 56 PRO 3 57 GLU 4 58 ALA 5 59 SER 6 60 ALA 7 61 PHE 8 62 THR 9 63 LYS 10 64 LYS 11 65 MET 12 66 VAL 13 67 GLU 14 68 ASN 15 69 ALA 16 70 LYS 17 71 LYS 18 72 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 136 "micrococcal nuclease" 100.00 156 100.00 100.00 3.43e-02 BMRB 15357 "SNase complex -subdomain" 100.00 156 100.00 100.00 3.57e-02 BMRB 1581 "micrococcal nuclease" 100.00 156 100.00 100.00 3.61e-02 BMRB 1582 "micrococcal nuclease" 100.00 156 100.00 100.00 3.61e-02 BMRB 1583 "micrococcal nuclease" 100.00 149 100.00 100.00 2.77e-02 BMRB 1584 "micrococcal nuclease" 100.00 149 100.00 100.00 2.69e-02 BMRB 15901 D+PHS 100.00 143 100.00 100.00 2.48e-02 BMRB 16585 SNase140 100.00 140 100.00 100.00 2.71e-02 BMRB 1704 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 17718 Staphylococcal_nuclease 100.00 149 100.00 100.00 3.02e-02 BMRB 18013 SNase_PHS 100.00 149 100.00 100.00 3.02e-02 BMRB 1874 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 1875 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 1876 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 1877 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 1878 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 18788 staph_nuc_E43S 100.00 149 100.00 100.00 2.92e-02 BMRB 188 "micrococcal nuclease" 100.00 156 100.00 100.00 3.43e-02 BMRB 189 "micrococcal nuclease" 100.00 156 100.00 100.00 3.43e-02 BMRB 2784 "micrococcal nuclease" 100.00 156 100.00 100.00 3.43e-02 BMRB 2785 "micrococcal nuclease" 100.00 156 100.00 100.00 3.43e-02 BMRB 4052 staph-nucl-H124L 100.00 149 100.00 100.00 3.02e-02 BMRB 4053 staph-nucl-H124L 100.00 149 100.00 100.00 3.02e-02 BMRB 4905 Snase 100.00 110 100.00 100.00 2.16e-02 BMRB 494 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 495 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 496 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 497 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 530 "micrococcal nuclease" 100.00 143 100.00 100.00 2.85e-02 BMRB 5536 G88W110_Snase 100.00 110 100.00 100.00 2.16e-02 BMRB 6250 G88W121 100.00 121 100.00 100.00 2.22e-02 BMRB 644 "micrococcal nuclease" 100.00 156 100.00 100.00 3.43e-02 BMRB 6908 SNase110_fragment_of_Staphylococcal_Nuclease 100.00 110 100.00 100.00 1.95e-02 PDB 1A2T "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" 100.00 149 100.00 100.00 2.96e-02 PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N- Butane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 100.00 100.00 2.96e-02 PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2- Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 100.00 100.00 2.96e-02 PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" 100.00 149 100.00 100.00 2.96e-02 PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" 100.00 149 100.00 100.00 2.96e-02 PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" 100.00 149 100.00 100.00 2.96e-02 PDB 1ENA "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 100.00 135 100.00 100.00 2.59e-02 PDB 1ENC "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 100.00 149 100.00 100.00 3.08e-02 PDB 1EQV "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 136 100.00 100.00 2.83e-02 PDB 1EY0 "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" 100.00 149 100.00 100.00 2.99e-02 PDB 1EY5 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 100.00 100.00 3.08e-02 PDB 1EY6 "Structure Of S. Nuclease Stabilizing Mutant T41i" 100.00 149 100.00 100.00 3.12e-02 PDB 1EY7 "Structure Of S. Nuclease Stabilizing Mutant S128a" 100.00 149 100.00 100.00 3.08e-02 PDB 1EY8 "Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" 100.00 149 100.00 100.00 3.02e-02 PDB 1EY9 "Structure Of S. Nuclease Stabilizing Quadruple Mutant T41iP117GH124LS128A" 100.00 149 100.00 100.00 2.99e-02 PDB 1EYA "Structure Of S. Nuclease Stabilizing Quintuple Mutant T33vT41IP117GH124LS128A" 100.00 149 100.00 100.00 3.08e-02 PDB 1EYD "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" 100.00 149 100.00 100.00 2.99e-02 PDB 1EZ8 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 100.00 100.00 3.08e-02 PDB 1F2M "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 100.00 100.00 3.02e-02 PDB 1F2Y "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 100.00 100.00 3.05e-02 PDB 1F2Z "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 100.00 100.00 3.05e-02 PDB 1JOK "Averaged Structure For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 100.00 100.00 3.02e-02 PDB 1JOO "Averaged Structure For Unligated Staphylococcal Nuclease- H124l" 100.00 149 100.00 100.00 3.02e-02 PDB 1JOQ "Ensemble Structures For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 100.00 100.00 3.02e-02 PDB 1JOR "Ensemble Structures For Unligated Staphylococcal Nuclease- H124l" 100.00 149 100.00 100.00 3.02e-02 PDB 1KAA "Stress And Strain In Staphylococcal Nuclease" 100.00 136 100.00 100.00 2.60e-02 PDB 1KAB "Stress And Strain In Staphylococcal Nuclease" 100.00 136 100.00 100.00 2.68e-02 PDB 1KDA "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 100.00 100.00 2.96e-02 PDB 1KDB "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 100.00 100.00 3.02e-02 PDB 1KDC "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 100.00 100.00 3.02e-02 PDB 1NSN "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" 100.00 149 100.00 100.00 2.99e-02 PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 100.00 149 100.00 100.00 3.18e-02 PDB 1RKN "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" 100.00 110 100.00 100.00 2.16e-02 PDB 1SNC "The Crystal Structure Of The Ternary Complex Of Staphylococcal Nuclease, Ca2+, And The Inhibitor PdTp, Refined At 1.65 Angstrom" 100.00 149 100.00 100.00 2.99e-02 PDB 1SND "Staphylococcal Nuclease Dimer Containing A Deletion Of Residues 114- 119 Complexed With Calcium Chloride And The Competitive In" 100.00 143 100.00 100.00 2.54e-02 PDB 1SNM "Active Site Mutant Glu-43 (Right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" 100.00 149 100.00 100.00 2.92e-02 PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 100.00 149 100.00 100.00 3.02e-02 PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 100.00 149 100.00 100.00 2.96e-02 PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 100.00 149 100.00 100.00 2.77e-02 PDB 1STA "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 100.00 151 100.00 100.00 3.29e-02 PDB 1STB "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 100.00 150 100.00 100.00 3.04e-02 PDB 1STG "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 100.00 100.00 2.99e-02 PDB 1STH "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 100.00 100.00 2.99e-02 PDB 1STN "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" 100.00 149 100.00 100.00 2.99e-02 PDB 1STY "The Alpha Aneurism: A Structural Motif Revealed In An Insertion Mutant Of Staphylococcal Nuclease" 100.00 150 100.00 100.00 3.14e-02 PDB 1SYB "Transfer Of A Beta-Turn Structure To A New Protein Context" 100.00 150 100.00 100.00 3.04e-02 PDB 1SYC "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 2.92e-02 PDB 1SYD "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 2.92e-02 PDB 1SYE "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 2.77e-02 PDB 1SYF "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 2.77e-02 PDB 1SYG "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 2.89e-02 PDB 1TQO "Cryogenic Crystal Structure Of Staphylococcal Nuclease Variant Truncated Delta+phs I92e" 100.00 138 100.00 100.00 2.44e-02 PDB 1TR5 "Room Temperature Structure Of Staphylococcal Nuclease Variant Truncated Delta+phs I92e" 100.00 138 100.00 100.00 2.44e-02 PDB 1TT2 "Cryogenic Crystal Structure Of Staphylococcal Nuclease Variant Truncated Delta+phs I92k" 100.00 138 100.00 100.00 2.44e-02 PDB 2ENB "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 100.00 135 100.00 100.00 2.59e-02 PDB 2EXZ "Crystal Structure Of Staphylococcal Nuclease Mutant T22c" 100.00 149 100.00 100.00 3.25e-02 PDB 2EY1 "Crystal Structure Of Staphylococcal Nuclease Mutant T22v" 100.00 149 100.00 100.00 3.08e-02 PDB 2EY2 "Crystal Structure Of Staphylococcal Nuclease Mutant T41c" 100.00 149 100.00 100.00 3.25e-02 PDB 2EY5 "Crystal Structure Of Staphylococcal Nuclease Mutant T41s" 100.00 149 100.00 100.00 2.96e-02 PDB 2EY6 "Crystal Structure Of Staphylococcal Nuclease Mutant T41v" 100.00 149 100.00 100.00 3.08e-02 PDB 2EYF "Crystal Structure Of Staphylococcal Nuclease Mutant T44v" 100.00 149 100.00 100.00 3.08e-02 PDB 2EYL "Crystal Structure Of Staphylococcal Nuclease Mutant T82s" 100.00 149 100.00 100.00 2.96e-02 PDB 2EYM "Crystal Structure Of Staphylococcal Nuclease Mutant T120c" 100.00 149 100.00 100.00 3.25e-02 PDB 2EYO "Crystal Structure Of Staphylococcal Nuclease Mutant T120s" 100.00 149 100.00 100.00 2.96e-02 PDB 2EYP "Crystal Structure Of Staphylococcal Nuclease Mutant T120v" 100.00 149 100.00 100.00 3.08e-02 PDB 2F0D "Crystal Structure Of Staphylococcal Nuclease Mutant I92v" 100.00 149 100.00 100.00 2.99e-02 PDB 2F0E "Crystal Structure Of Staphylococcal Nuclease Mutant V23l" 100.00 149 100.00 100.00 2.99e-02 PDB 2F0F "Crystal Structure Of Staphylococcal Nuclease Mutant L25i" 100.00 149 100.00 100.00 3.08e-02 PDB 2F0K "Crystal Structure Of Staphylococcal Nuclease Mutant V23iL25I" 100.00 149 100.00 100.00 3.08e-02 PDB 2F3W "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" 100.00 110 100.00 100.00 1.95e-02 PDB 2FXY "Solution Structure Of 55-72 Segment Of Staphylococcal Nuclease" 100.00 18 100.00 100.00 2.67e-02 PDB 2KHS "Solution Structure Of Snase121:snase(111-143) Complex" 100.00 121 100.00 100.00 2.11e-02 PDB 2KQ3 "Solution Structure Of Snase140" 100.00 140 100.00 100.00 2.71e-02 PDB 2LKV "Staphylococcal Nuclease Phs Variant" 100.00 149 100.00 100.00 3.02e-02 PDB 2M00 "Solution Structure Of Staphylococcal Nuclease E43s Mutant In The Presence Of Ssdna And Cd2+" 100.00 149 100.00 100.00 2.92e-02 PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" 100.00 149 100.00 100.00 2.96e-02 PDB 2RBM "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72k At Cryogenic Temperature" 94.44 143 100.00 100.00 1.45e-01 PDB 2RKS "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38k At Cryogenic Temperature" 100.00 149 100.00 100.00 3.08e-02 PDB 2SNS "Staphylococcal Nuclease. Proposed Mechanism Of Action Based On Structure Of Enzyme-Thymidine 3(Prime),5(Prime)-Biphosphate-Calc" 100.00 149 100.00 100.00 3.05e-02 PDB 3BDC "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs At Cryogenic Temperature" 100.00 143 100.00 100.00 2.48e-02 PDB 3C1E "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L125k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.65e-02 PDB 3C1F "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V104k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.62e-02 PDB 3D4D "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs Y91e At Cryogenic Temperature" 100.00 143 100.00 100.00 2.51e-02 PDB 3D4W "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs A109r At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 3D6C "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38e At Cryogenic Temperature" 100.00 149 100.00 100.00 3.08e-02 PDB 3D8G "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72r At Cryogenic Temperature" 94.44 143 100.00 100.00 1.39e-01 PDB 3DHQ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs A90r At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 3E5S "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L103k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.65e-02 PDB 3EJI "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.65e-02 PDB 3ERO "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72e At Cryogenic Temperature" 94.44 143 100.00 100.00 1.36e-01 PDB 3ERQ "Crystal Structure Of Staphylococcal Nuclease Variant L25k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.65e-02 PDB 3EVQ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25e At Cryogenic Temperature" 100.00 143 100.00 100.00 2.62e-02 PDB 3H6M "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V104e At Cryogenic Temperature" 100.00 143 100.00 100.00 2.56e-02 PDB 3ITP "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs F34k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.38e-02 PDB 3LX0 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs D21n At Cryogenic Temperature" 100.00 143 100.00 100.00 2.56e-02 PDB 3MEH "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.43e-02 PDB 3MHB "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L38a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 3MVV "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs F34a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.41e-02 PDB 3MZ5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L103a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 3NHH "Crystal Structure Of Staphylococcal Nuclease Variant V23e-l36k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.70e-02 PDB 3NK9 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V74a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.48e-02 PDB 3NP8 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" 100.00 149 100.00 100.00 2.96e-02 PDB 3NXW "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L125a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 3OSO "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 3P1H "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23kI92A AT CRYOGENIC TEMPERATURE" 100.00 143 100.00 100.00 2.62e-02 PDB 3P75 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V104d At Cryogenic Temperature" 100.00 129 100.00 100.00 2.21e-02 PDB 3PMF "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.48e-02 PDB 3QB3 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92kl25a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.65e-02 PDB 3QOJ "Cryogenic Structure Of Staphylococcal Nuclease Variant D+phsV23K" 100.00 143 100.00 100.00 2.62e-02 PDB 3QOL "Crystal Structure Of Staphylococcal Nuclease Variant D+phs/v23e At Ph 6 Determined At 100 K" 100.00 143 100.00 100.00 2.56e-02 PDB 3QON "Crystal Structure Of Staphylococcal Nuclease Variant D+phsV23KL36E At Ph 7 Determined At 100 K" 100.00 143 100.00 100.00 2.70e-02 PDB 3RUZ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V74k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.62e-02 PDB 3S9W "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs M98g Bound To Ca2+ And Thymidine-5',3'-Diphosphate At Cryogenic " 100.00 143 100.00 100.00 2.54e-02 PDB 3SHL "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V74kl25a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.65e-02 PDB 3SK4 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs D21nV23E AT CRYOGENIC TEMPERATURE" 100.00 143 100.00 100.00 2.65e-02 PDB 3SK5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V39d At Cryogenic Temperature" 100.00 143 100.00 100.00 2.43e-02 PDB 3SK8 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs M98g Apo Protein At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 3SXH "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92al103a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.56e-02 PDB 3TP6 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36e/l103k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.76e-02 PDB 3TP7 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V99e At Cryogenic Temperature" 100.00 143 100.00 100.00 2.56e-02 PDB 3TP8 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36e At Cryogenic Temperature" 100.00 143 100.00 100.00 2.62e-02 PDB 3VA5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aV23A AT CRYOGENIC TEMPERATURE" 100.00 143 100.00 100.00 2.46e-02 PDB 4DF7 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23lV99I AT CRYOGENIC TEMPERATURE" 100.00 143 100.00 100.00 2.51e-02 PDB 4DFA "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aL36A AT CRYOGENIC TEMPERATURE" 100.00 143 100.00 100.00 2.56e-02 PDB 4DGZ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aL125A AT CRYOGENIC TEMPERATURE" 100.00 143 100.00 100.00 2.56e-02 PDB 4DU9 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aV74A AT CRYOGENIC TEMPERATURE" 100.00 143 100.00 100.00 2.46e-02 PDB 4EQN "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23e/i72k At Cryogenic Temperature" 94.44 143 100.00 100.00 1.45e-01 PDB 4EQO "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V99d At Cryogenic Temperature" 100.00 143 100.00 100.00 2.43e-02 PDB 4EQP "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72d At Cryogenic Temperature" 94.44 143 100.00 100.00 1.34e-01 PDB 4F7X "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aL25A AT CRYOGENIC TEMPERATURE" 100.00 143 100.00 100.00 2.56e-02 PDB 4F8M "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23iI92V AT CRYOGENIC TEMPERATURE" 100.00 143 100.00 100.00 2.48e-02 PDB 4HMI "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V99k At Cryogenic Temperature" 100.00 143 100.00 100.00 2.62e-02 PDB 4HMJ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36d At Cryogenic Temperature" 100.00 143 100.00 100.00 2.46e-02 PDB 4IAL "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs H121e At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 4IUN "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs R126e At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 4IZ8 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs H8e At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 4J1M "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs R105e At Cryogenic Temperature" 100.00 143 100.00 100.00 2.54e-02 PDB 4J6H "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs H121q At Cryogenic Temperature" 100.00 143 100.00 100.00 2.46e-02 PDB 4K2K "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25a/l36a/i92a At Cryogenic Temperature" 100.00 143 100.00 100.00 2.65e-02 PDB 4K2L "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92q At Cryogenic Temperature" 100.00 143 100.00 100.00 2.48e-02 PDB 4K5V "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23t/l36a/v99t At Cryogenic Temperature" 100.00 143 100.00 100.00 2.46e-02 PDB 4K5X "Crystal Structure Of Staphylococcal Nuclease Variant V23m/l36f At Cryogenic Temperature" 100.00 149 100.00 100.00 3.29e-02 PDB 4K8I "Crystal Structure Of Staphylococcal Nuclease Mutant I92v/v99l" 100.00 135 100.00 100.00 2.51e-02 PDB 4KHV "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23s At Cryogenic Temperature" 100.00 143 100.00 100.00 2.43e-02 PDB 4KTA "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs R105q At Cryogenic Temperatures" 100.00 143 100.00 100.00 2.48e-02 PDB 4KV6 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs R126q At Cryogenic Temperature" 100.00 143 100.00 100.00 2.48e-02 PDB 4KY5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23d At Ph 7 And Cryogenic Temperature" 100.00 143 100.00 100.00 2.43e-02 PDB 4KY6 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25d At Ph 6 And Cryogenic Temperature" 100.00 143 100.00 100.00 2.46e-02 PDB 4KY7 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V74d At Cryogenic Temperature" 100.00 143 100.00 100.00 2.43e-02 PDB 4LAA "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36h At Cryogenic Temperature" 100.00 143 100.00 100.00 2.46e-02 PDB 4MIU "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23t/v99t At Cryogenic Temperature" 100.00 143 100.00 100.00 2.43e-02 PDB 4N9P "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23t/l25a/v99t At Cryogenic Temperature" 100.00 143 100.00 100.00 2.46e-02 PDB 4NDX "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92n At Cryogenic Temperature" 100.00 143 100.00 100.00 2.48e-02 PDB 4PMB "Crystal Structure Of Staphylcoccal Nuclease Variant Delta+phs I92s At Cryogenic Temperature" 100.00 143 100.00 100.00 2.38e-02 PDB 4PMC "Crystal Structure Of Staphylcoccal Nuclease Variant Delta+phs I72k V74k At Cryogenic Temperature" 94.44 143 100.00 100.00 1.48e-01 PDB 4PNY "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72h At Cryogenic Temperature" 94.44 143 100.00 100.00 1.34e-01 PDB 4QF4 "Crystal Structure Of Staphylococcal Nuclease Variant V23m At Cryogenic Temperature" 100.00 149 100.00 100.00 3.05e-02 PDB 4TRD "Crystal Structure Of Staphylcoccal Nuclease Variant Delta+phs I72k/v74k At Ph 9.0 At Cryogenic Temperature" 94.44 143 100.00 100.00 1.48e-01 PDB 4WOR "Staphylococcal Nuclease In Complex With Ca2+ And Thymidine-3'-5'- Diphosphate (pdtp) At Room Temperature" 100.00 149 100.00 100.00 2.99e-02 PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" 100.00 149 100.00 100.00 2.96e-02 DBJ BAB94634 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 100.00 100.00 5.64e-02 DBJ BAF67032 "thermonuclease precursor [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 228 100.00 100.00 5.42e-02 EMBL CAA24594 "nuclease [Staphylococcus aureus]" 100.00 231 100.00 100.00 5.62e-02 EMBL CAG39855 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 228 100.00 100.00 5.70e-02 EMBL CAG42530 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 228 100.00 100.00 5.64e-02 EMBL CAI80436 "staphylococcal thermonuclease precursor [Staphylococcus aureus RF122]" 100.00 228 100.00 100.00 5.70e-02 EMBL CAQ49298 "thermonuclease (TNase) (Micrococcal nuclease)(Staphylococcal nuclease) [Staphylococcus aureus subsp. aureus ST398]" 100.00 228 100.00 100.00 5.70e-02 GB AAC14660 "deltaSP-Nuc [Cloning vector pFUN]" 100.00 155 100.00 100.00 3.30e-02 GB AAW36415 "thermonuclease precursor [Staphylococcus aureus subsp. aureus COL]" 100.00 228 100.00 100.00 5.42e-02 GB ABD22328 "thermonuclease precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 228 100.00 100.00 5.42e-02 GB ABD29945 "thermonuclease precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 228 100.00 100.00 5.42e-02 GB ABE02272 "nuclease [Staphylococcus aureus]" 100.00 227 100.00 100.00 5.56e-02 PRF 1109959A nuclease,staphylococcal 100.00 242 100.00 100.00 5.86e-02 PRF 670719A nuclease 100.00 149 100.00 100.00 2.99e-02 PRF 710414A nuclease 100.00 149 100.00 100.00 2.99e-02 REF NP_645586 "nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 100.00 100.00 5.64e-02 REF WP_000141442 "thermonuclease [Staphylococcus aureus]" 100.00 222 100.00 100.00 5.30e-02 REF WP_000141556 "thermonuclease [Staphylococcus aureus]" 100.00 228 100.00 100.00 5.48e-02 REF WP_001548082 "thermonuclease [Staphylococcus aureus]" 100.00 228 100.00 100.00 5.42e-02 REF WP_001566557 "thermonuclease [Staphylococcus aureus]" 100.00 228 100.00 100.00 5.32e-02 SP P00644 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains:" 100.00 231 100.00 100.00 5.62e-02 SP Q5HHM4 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 5.42e-02 SP Q6GB41 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 5.64e-02 SP Q6GIK1 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 5.70e-02 SP Q8NXI6 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 5.64e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Thermonuclease 'Staphylococcus aureus' 1280 Eubacteria . Staphylococcus aureus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Thermonuclease 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Thermonuclease 2.0 mM . DSS 0.02 mM . NaN3 0.01 mM . trifluoroethanol-d4 40 % . H2O 60 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Task collection stop_ _Details Bruker save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98 loop_ _Task 'data analysis' stop_ _Details 'MSI/Accelrys Inc.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution, refinement' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _Sample_label . save_ save_2D_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC' _Sample_label . save_ save_2D_13C_HSQC-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC-TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D TOCSY' '2D ROESY' '2D 13C HSQC' '2D 13C HSQC-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '18-mer peptide from Thermonuclease' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLY HA2 H 4.225 0.02 2 2 . 1 GLY HA3 H 3.968 0.02 2 3 . 1 GLY CA C 43.283 0.4 1 4 . 2 PRO HA H 4.476 0.02 1 5 . 2 PRO HB2 H 2.360 0.02 2 6 . 2 PRO HB3 H 2.394 0.02 2 7 . 2 PRO HG2 H 2.060 0.02 2 8 . 2 PRO HG3 H 2.099 0.02 2 9 . 2 PRO HD2 H 3.612 0.02 2 10 . 2 PRO HD3 H 3.757 0.02 2 11 . 2 PRO CA C 64.182 0.4 1 12 . 2 PRO CB C 31.808 0.4 1 13 . 2 PRO CG C 26.770 0.4 1 14 . 2 PRO CD C 49.646 0.4 1 15 . 3 GLU H H 9.064 0.02 1 16 . 3 GLU HA H 4.280 0.02 1 17 . 3 GLU HB2 H 2.162 0.02 2 18 . 3 GLU HB3 H 2.070 0.02 2 19 . 3 GLU HG2 H 2.391 0.02 2 20 . 3 GLU HG3 H 2.453 0.02 2 21 . 3 GLU CA C 58.283 0.4 1 22 . 3 GLU CB C 28.261 0.4 1 23 . 3 GLU CG C 35.460 0.4 1 24 . 4 ALA H H 8.153 0.02 1 25 . 4 ALA HA H 4.349 0.02 1 26 . 4 ALA HB H 1.545 0.02 1 27 . 4 ALA CA C 54.034 0.4 1 28 . 4 ALA CB C 18.227 0.4 1 29 . 5 SER H H 8.160 0.02 1 30 . 5 SER HA H 4.389 0.02 1 31 . 5 SER HB2 H 4.024 0.02 2 32 . 5 SER HB3 H 4.087 0.02 2 33 . 5 SER CA C 60.301 0.4 1 34 . 5 SER CB C 63.184 0.4 1 35 . 6 ALA H H 8.138 0.02 1 36 . 6 ALA HA H 4.185 0.02 1 37 . 6 ALA HB H 1.488 0.02 1 38 . 6 ALA CA C 54.874 0.4 1 39 . 6 ALA CB C 17.956 0.4 1 40 . 7 PHE H H 8.144 0.02 1 41 . 7 PHE HA H 4.336 0.02 1 42 . 7 PHE HB2 H 3.175 0.02 2 43 . 7 PHE HB3 H 3.197 0.02 2 44 . 7 PHE HD1 H 7.242 0.02 2 45 . 7 PHE HE1 H 7.292 0.02 2 46 . 7 PHE HZ H 7.344 0.02 1 47 . 7 PHE CA C 60.704 0.4 1 48 . 7 PHE CB C 39.150 0.4 1 49 . 8 THR H H 8.015 0.02 1 50 . 8 THR HA H 3.905 0.02 1 51 . 8 THR HB H 4.335 0.02 1 52 . 8 THR HG2 H 1.298 0.02 1 53 . 8 THR CA C 66.349 0.4 1 54 . 8 THR CB C 68.903 0.4 1 55 . 8 THR CG2 C 21.147 0.4 1 56 . 9 LYS H H 7.972 0.02 1 57 . 9 LYS HA H 3.969 0.02 1 58 . 9 LYS HB2 H 1.724 0.02 2 59 . 9 LYS HB3 H 1.927 0.02 2 60 . 9 LYS HG2 H 1.434 0.02 2 61 . 9 LYS HE2 H 3.000 0.02 2 62 . 9 LYS CA C 59.840 0.4 1 63 . 9 LYS CB C 32.400 0.4 1 64 . 9 LYS CG C 25.152 0.4 1 65 . 9 LYS CD C 29.453 0.4 1 66 . 9 LYS CE C 41.912 0.4 1 67 . 10 LYS H H 7.784 0.02 1 68 . 10 LYS HA H 4.098 0.02 1 69 . 10 LYS HB2 H 1.726 0.02 2 70 . 10 LYS HB3 H 1.908 0.02 2 71 . 10 LYS HG2 H 1.478 0.02 2 72 . 10 LYS HG3 H 1.534 0.02 2 73 . 10 LYS HE2 H 3.002 0.02 2 74 . 10 LYS CA C 58.362 0.4 1 75 . 10 LYS CB C 31.779 0.4 1 76 . 10 LYS CG C 24.544 0.4 1 77 . 10 LYS CD C 28.544 0.4 1 78 . 10 LYS CE C 41.785 0.4 1 79 . 11 MET H H 8.025 0.02 1 80 . 11 MET HA H 4.206 0.02 1 81 . 11 MET HB2 H 2.176 0.02 2 82 . 11 MET HB3 H 2.294 0.02 2 83 . 11 MET HG2 H 2.445 0.02 1 84 . 11 MET HE H 2.057 0.02 1 85 . 11 MET CA C 58.098 0.4 1 86 . 11 MET CB C 32.055 0.4 1 87 . 11 MET CG C 31.782 0.4 1 88 . 11 MET CE C 17.956 0.4 1 89 . 12 VAL H H 8.219 0.02 1 90 . 12 VAL HA H 3.756 0.02 1 91 . 12 VAL HB H 2.208 0.02 1 92 . 12 VAL HG1 H 0.972 0.02 2 93 . 12 VAL HG2 H 1.070 0.02 2 94 . 12 VAL CA C 66.127 0.4 1 95 . 12 VAL CB C 31.782 0.4 1 96 . 12 VAL CG1 C 21.737 0.4 1 97 . 12 VAL CG2 C 20.754 0.4 1 98 . 13 GLU H H 8.250 0.02 1 99 . 13 GLU HA H 4.066 0.02 1 100 . 13 GLU HB2 H 2.208 0.02 2 101 . 13 GLU HB3 H 2.133 0.02 2 102 . 13 GLU HG2 H 2.391 0.02 2 103 . 13 GLU HG3 H 2.584 0.02 2 104 . 13 GLU CA C 58.883 0.4 1 105 . 13 GLU CB C 29.260 0.4 1 106 . 13 GLU CG C 35.927 0.4 1 107 . 14 ASN H H 8.037 0.02 1 108 . 14 ASN HA H 4.635 0.02 1 109 . 14 ASN HB2 H 2.874 0.02 2 110 . 14 ASN CA C 54.762 0.4 1 111 . 14 ASN CB C 38.953 0.4 1 112 . 15 ALA H H 7.940 0.02 1 113 . 15 ALA HA H 4.271 0.02 1 114 . 15 ALA HB H 1.543 0.02 1 115 . 15 ALA CA C 53.631 0.4 1 116 . 15 ALA CB C 18.368 0.4 1 117 . 16 LYS H H 7.914 0.02 1 118 . 16 LYS HA H 4.323 0.02 1 119 . 16 LYS HB2 H 1.887 0.02 2 120 . 16 LYS HB3 H 1.941 0.02 2 121 . 16 LYS HG2 H 0.984 0.02 2 122 . 16 LYS HD2 H 1.526 0.02 2 123 . 16 LYS HE2 H 2.864 0.02 2 124 . 16 LYS CA C 56.444 0.4 1 125 . 16 LYS CB C 32.709 0.4 1 126 . 16 LYS CG C 24.786 0.4 1 127 . 16 LYS CD C 28.902 0.4 1 128 . 16 LYS CE C 41.866 0.4 1 129 . 17 LYS H H 7.923 0.02 1 130 . 17 LYS HA H 4.367 0.02 1 131 . 17 LYS HB2 H 1.886 0.02 2 132 . 17 LYS HB3 H 1.951 0.02 2 133 . 17 LYS HG2 H 1.295 0.02 2 134 . 17 LYS HD2 H 1.736 0.02 2 135 . 17 LYS HE2 H 3.041 0.02 2 136 . 17 LYS CA C 56.432 0.4 1 137 . 17 LYS CB C 32.836 0.4 1 138 . 17 LYS CD C 28.872 0.4 1 139 . 17 LYS CE C 42.017 0.4 1 140 . 18 ILE H H 7.574 0.02 1 141 . 18 ILE HA H 4.196 0.02 1 142 . 18 ILE HB H 1.908 0.02 1 143 . 18 ILE HG12 H 1.210 0.02 2 144 . 18 ILE HG13 H 1.511 0.02 2 145 . 18 ILE HG2 H 0.960 0.02 1 146 . 18 ILE CA C 62.660 0.4 1 147 . 18 ILE CB C 39.721 0.4 1 148 . 18 ILE CG1 C 27.260 0.4 1 149 . 18 ILE CG2 C 17.579 0.4 1 stop_ save_