data_6250 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Chemical Shift Assignments for G88W121 fragment of Staphylococcal Nuclease ; _BMRB_accession_number 6250 _BMRB_flat_file_name bmr6250.str _Entry_type original _Submission_date 2004-06-24 _Accession_date 2004-06-25 _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 Feng Yingang . . 2 Liu Dongsheng . . 3 Wang Jinfeng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 288 "13C chemical shifts" 185 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-08-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6251 V66W121 stop_ _Original_release_date 2004-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Native-like partially folded conformations and folding process revealed in the N-terminal large fragments of staphylococcal nuclease: a study by NMR spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12850150 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feng Yingang . . 2 Liu Dongsheng . . 3 Wang Jinfeng . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 330 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 821 _Page_last 837 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name G88W121 _Abbreviation_common G88W121 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label G88W121 $G88W121 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_G88W121 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common G88W121 _Abbreviation_common G88W121 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRWLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT H ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 SER 4 THR 5 LYS 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU 11 PRO 12 ALA 13 THR 14 LEU 15 ILE 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY 21 ASP 22 THR 23 VAL 24 LYS 25 LEU 26 MET 27 TYR 28 LYS 29 GLY 30 GLN 31 PRO 32 MET 33 THR 34 PHE 35 ARG 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP 41 THR 42 PRO 43 GLU 44 THR 45 LYS 46 HIS 47 PRO 48 LYS 49 LYS 50 GLY 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY 56 PRO 57 GLU 58 ALA 59 SER 60 ALA 61 PHE 62 THR 63 LYS 64 LYS 65 MET 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN 81 ARG 82 THR 83 ASP 84 LYS 85 TYR 86 GLY 87 ARG 88 TRP 89 LEU 90 ALA 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP 96 GLY 97 LYS 98 MET 99 VAL 100 ASN 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR 116 LYS 117 PRO 118 ASN 119 ASN 120 THR 121 HIS 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 98.35 99.17 1.67e-79 BMRB 15357 "SNase complex -subdomain" 100.00 156 99.17 99.17 5.35e-80 BMRB 1581 "micrococcal nuclease" 95.87 156 98.28 99.14 5.38e-76 BMRB 1582 "micrococcal nuclease" 95.87 156 97.41 99.14 2.12e-75 BMRB 16585 SNase140 100.00 140 99.17 99.17 3.62e-80 BMRB 1704 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 17718 Staphylococcal_nuclease 100.00 149 99.17 99.17 1.84e-80 BMRB 18013 SNase_PHS 100.00 149 98.35 98.35 4.65e-79 BMRB 1874 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 1875 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 1876 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 1877 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 1878 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 18788 staph_nuc_E43S 100.00 149 98.35 98.35 9.87e-80 BMRB 188 "micrococcal nuclease" 100.00 156 98.35 99.17 1.67e-79 BMRB 189 "micrococcal nuclease" 100.00 156 98.35 99.17 1.67e-79 BMRB 2784 "micrococcal nuclease" 100.00 156 98.35 99.17 1.67e-79 BMRB 2785 "micrococcal nuclease" 100.00 156 98.35 99.17 1.67e-79 BMRB 4010 SNOB 85.12 103 98.06 99.03 2.19e-65 BMRB 4052 staph-nucl-H124L 100.00 149 99.17 99.17 1.84e-80 BMRB 4053 staph-nucl-H124L 100.00 149 99.17 99.17 1.84e-80 BMRB 4905 Snase 90.91 110 100.00 100.00 7.10e-73 BMRB 494 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 495 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 496 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 497 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 530 "micrococcal nuclease" 100.00 143 99.17 99.17 2.85e-80 BMRB 5536 G88W110_Snase 90.91 110 100.00 100.00 7.10e-73 BMRB 6251 V66W121 100.00 121 98.35 98.35 8.55e-79 BMRB 644 "micrococcal nuclease" 100.00 156 98.35 99.17 1.67e-79 BMRB 6907 V66W110_fragment_of_staphylococcal_nuclease 90.91 110 98.18 98.18 1.49e-69 BMRB 6908 SNase110_fragment_of_Staphylococcal_Nuclease 90.91 110 99.09 99.09 3.30e-71 PDB 1A2T "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" 100.00 149 98.35 98.35 1.67e-79 PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N- Butane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 98.35 98.35 1.67e-79 PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2- Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 98.35 98.35 1.67e-79 PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" 100.00 149 98.35 98.35 1.67e-79 PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" 100.00 149 98.35 98.35 1.67e-79 PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" 100.00 149 98.35 98.35 1.67e-79 PDB 1ENA "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 95.04 135 98.26 99.13 1.42e-75 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 98.35 99.17 1.21e-79 PDB 1EY0 "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" 100.00 149 99.17 99.17 2.72e-80 PDB 1EY4 "Structure Of S. Nuclease Stabilizing Mutant S59a" 100.00 149 98.35 99.17 9.35e-80 PDB 1EY5 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 98.35 98.35 1.19e-79 PDB 1EY6 "Structure Of S. Nuclease Stabilizing Mutant T41i" 100.00 149 98.35 98.35 1.67e-79 PDB 1EY7 "Structure Of S. Nuclease Stabilizing Mutant S128a" 100.00 149 99.17 99.17 2.97e-80 PDB 1EY8 "Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" 100.00 149 98.35 98.35 4.65e-79 PDB 1EY9 "Structure Of S. Nuclease Stabilizing Quadruple Mutant T41iP117GH124LS128A" 100.00 149 97.52 97.52 3.27e-78 PDB 1EYD "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" 100.00 149 99.17 99.17 2.72e-80 PDB 1EZ8 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 98.35 98.35 1.19e-79 PDB 1F2M "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 97.52 97.52 4.50e-79 PDB 1F2Y "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 97.52 97.52 1.80e-78 PDB 1F2Z "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 97.52 97.52 1.80e-78 PDB 1JOK "Averaged Structure For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 99.17 99.17 1.84e-80 PDB 1JOO "Averaged Structure For Unligated Staphylococcal Nuclease- H124l" 100.00 149 99.17 99.17 1.84e-80 PDB 1JOQ "Ensemble Structures For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 99.17 99.17 1.84e-80 PDB 1JOR "Ensemble Structures For Unligated Staphylococcal Nuclease- H124l" 100.00 149 99.17 99.17 1.84e-80 PDB 1KAA "Stress And Strain In Staphylococcal Nuclease" 95.87 136 98.28 98.28 4.81e-76 PDB 1KAB "Stress And Strain In Staphylococcal Nuclease" 95.87 136 98.28 98.28 7.85e-76 PDB 1KDA "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 98.35 98.35 1.84e-79 PDB 1KDB "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 98.35 99.17 8.95e-80 PDB 1KDC "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 98.35 98.35 1.25e-79 PDB 1NSN "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" 100.00 149 99.17 99.17 2.72e-80 PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 100.00 149 98.35 98.35 7.85e-80 PDB 1RKN "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" 90.91 110 100.00 100.00 7.10e-73 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 99.17 99.17 2.72e-80 PDB 1SNM "Active Site Mutant Glu-43 (Right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" 100.00 149 98.35 99.17 9.35e-80 PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 100.00 149 99.17 99.17 1.84e-80 PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 100.00 149 98.35 98.35 3.66e-79 PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 100.00 149 97.52 97.52 6.58e-78 PDB 1STA "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 101.65 151 97.56 97.56 2.75e-78 PDB 1STB "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 100.83 150 98.36 98.36 1.38e-78 PDB 1STG "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 99.17 99.17 2.72e-80 PDB 1STH "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 99.17 99.17 2.72e-80 PDB 1STN "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" 100.00 149 99.17 99.17 2.72e-80 PDB 1STY "The Alpha Aneurism: A Structural Motif Revealed In An Insertion Mutant Of Staphylococcal Nuclease" 100.00 150 99.17 99.17 2.44e-80 PDB 1SYC "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.35 98.35 5.24e-79 PDB 1SYD "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.35 98.35 5.24e-79 PDB 1SYE "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.35 98.35 3.28e-79 PDB 1SYF "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.35 98.35 3.28e-79 PDB 1SYG "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.35 98.35 2.66e-79 PDB 1U9R "Crystal Structure Of Staphylococcal Nuclease Mutant V66eP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.52 97.52 4.07e-78 PDB 2ENB "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 95.04 135 98.26 99.13 1.42e-75 PDB 2EXZ "Crystal Structure Of Staphylococcal Nuclease Mutant T22c" 100.00 149 98.35 98.35 1.02e-79 PDB 2EY1 "Crystal Structure Of Staphylococcal Nuclease Mutant T22v" 100.00 149 98.35 98.35 1.19e-79 PDB 2EY2 "Crystal Structure Of Staphylococcal Nuclease Mutant T41c" 100.00 149 98.35 98.35 1.02e-79 PDB 2EY5 "Crystal Structure Of Staphylococcal Nuclease Mutant T41s" 100.00 149 98.35 99.17 5.91e-80 PDB 2EY6 "Crystal Structure Of Staphylococcal Nuclease Mutant T41v" 100.00 149 98.35 98.35 1.19e-79 PDB 2EYF "Crystal Structure Of Staphylococcal Nuclease Mutant T44v" 100.00 149 98.35 98.35 1.19e-79 PDB 2EYH "Crystal Structure Of Staphylococcal Nuclease Mutant T62s" 100.00 149 98.35 99.17 5.91e-80 PDB 2EYJ "Crystal Structure Of Staphylococcal Nuclease Mutant T62v" 100.00 149 98.35 98.35 1.19e-79 PDB 2EYL "Crystal Structure Of Staphylococcal Nuclease Mutant T82s" 100.00 149 98.35 99.17 5.91e-80 PDB 2EYM "Crystal Structure Of Staphylococcal Nuclease Mutant T120c" 100.00 149 98.35 98.35 1.02e-79 PDB 2EYO "Crystal Structure Of Staphylococcal Nuclease Mutant T120s" 100.00 149 98.35 99.17 5.91e-80 PDB 2EYP "Crystal Structure Of Staphylococcal Nuclease Mutant T120v" 100.00 149 98.35 98.35 1.19e-79 PDB 2F0D "Crystal Structure Of Staphylococcal Nuclease Mutant I92v" 100.00 149 98.35 99.17 4.50e-80 PDB 2F0E "Crystal Structure Of Staphylococcal Nuclease Mutant V23l" 100.00 149 98.35 99.17 7.27e-80 PDB 2F0F "Crystal Structure Of Staphylococcal Nuclease Mutant L25i" 100.00 149 98.35 99.17 5.98e-80 PDB 2F0G "Crystal Structure Of Staphylococcal Nuclease Mutant V66i" 100.00 149 98.35 99.17 3.82e-80 PDB 2F0H "Crystal Structure Of Staphylococcal Nuclease Mutant V66l" 100.00 149 98.35 99.17 7.27e-80 PDB 2F0I "Crystal Structure Of Staphylococcal Nuclease Mutant I72l" 100.00 149 98.35 99.17 6.52e-80 PDB 2F0J "Crystal Structure Of Staphylococcal Nuclease Mutant I72v" 100.00 149 98.35 99.17 4.50e-80 PDB 2F0K "Crystal Structure Of Staphylococcal Nuclease Mutant V23iL25I" 100.00 149 97.52 99.17 9.76e-80 PDB 2F0L "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72L" 100.00 149 97.52 99.17 2.17e-79 PDB 2F0M "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72V" 100.00 149 97.52 99.17 1.37e-79 PDB 2F0N "Crystal Structure Of Staphylococcal Nuclease Mutant L25iI72L" 100.00 149 97.52 99.17 1.68e-79 PDB 2F0O "Crystal Structure Of Staphylococcal Nuclease Mutant V66iI72V" 100.00 149 97.52 99.17 7.43e-80 PDB 2F0P "Crystal Structure Of Staphylococcal Nuclease Mutant V66iV99I" 100.00 149 97.52 99.17 4.75e-80 PDB 2F0Q "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92L" 100.00 149 97.52 99.17 2.17e-79 PDB 2F0S "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92V" 100.00 149 97.52 99.17 1.37e-79 PDB 2F0T "Crystal Structure Of Staphylococcal Nuclease Mutant V66lV99I" 100.00 149 97.52 99.17 1.14e-79 PDB 2F3V "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" 90.91 110 98.18 98.18 1.49e-69 PDB 2F3W "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" 90.91 110 99.09 99.09 3.30e-71 PDB 2KHS "Solution Structure Of Snase121:snase(111-143) Complex" 100.00 121 99.17 99.17 2.31e-80 PDB 2KQ3 "Solution Structure Of Snase140" 100.00 140 99.17 99.17 3.62e-80 PDB 2LKV "Staphylococcal Nuclease Phs Variant" 100.00 149 98.35 98.35 4.65e-79 PDB 2M00 "Solution Structure Of Staphylococcal Nuclease E43s Mutant In The Presence Of Ssdna And Cd2+" 100.00 149 98.35 98.35 9.87e-80 PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" 100.00 149 98.35 98.35 1.67e-79 PDB 2OXP "Crystal Structure Of Staphylococcal Nuclease Mutant V66dP117GH124LS128A" 100.00 149 97.52 97.52 5.47e-78 PDB 2PW5 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.52 97.52 4.69e-78 PDB 2PW7 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT 100K" 100.00 149 97.52 97.52 4.69e-78 PDB 2PYK "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.52 97.52 3.20e-78 PDB 2PZT "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT 100 K" 100.00 149 97.52 97.52 3.20e-78 PDB 2PZU "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT CRYOGENIC TEMPERATURE" 100.00 149 97.52 97.52 4.64e-78 PDB 2PZW "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.52 97.52 4.64e-78 PDB 2RKS "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38k At Cryogenic Temperature" 100.00 149 97.52 97.52 5.71e-78 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 98.35 98.35 2.75e-79 PDB 2SNS "Staphylococcal Nuclease. Proposed Mechanism Of Action Based On Structure Of Enzyme-Thymidine 3(Prime),5(Prime)-Biphosphate-Calc" 100.00 149 98.35 99.17 1.27e-79 PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of Staphylococcal Nuclease, Nmr, 10 Structures" 85.12 103 98.06 99.03 2.19e-65 PDB 3D6C "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38e At Cryogenic Temperature" 100.00 149 97.52 97.52 5.35e-78 PDB 3DMU "Crystal Structure Of Staphylococcal Nuclease Variant Phs T62k At Cryogenic Temperature" 100.00 149 97.52 97.52 3.53e-78 PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" 100.00 149 98.35 98.35 1.67e-79 PDB 4G57 "Staphylococcal Nuclease Double Mutant I72l, I92l" 95.04 135 97.39 99.13 2.17e-75 PDB 4H7B "Crystal Structure Of Staphylococcal Nuclease Mutant I72vV99L" 100.00 149 97.52 99.17 1.37e-79 PDB 4ID6 "Crystal Structure Of Staphylococcal Nuclease Mutant V23i/i72l" 100.00 149 97.52 99.17 9.55e-80 PDB 4K14 "Crystal Structure Of Staphylococcal Nuclease Mutant V66i/v99l" 95.87 136 97.41 99.14 3.70e-76 PDB 4K5X "Crystal Structure Of Staphylococcal Nuclease Variant V23m/l36f At Cryogenic Temperature" 100.00 149 97.52 98.35 3.42e-79 PDB 4K6D "Crystal Structure Of Staphylococcal Nuclease Variant V23m/t62f At Cryogenic Temperature" 100.00 149 97.52 98.35 1.25e-78 PDB 4K8I "Crystal Structure Of Staphylococcal Nuclease Mutant I92v/v99l" 95.04 135 97.39 99.13 2.05e-75 PDB 4K8J "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/v66i" 95.04 135 97.39 99.13 1.39e-75 PDB 4WOR "Staphylococcal Nuclease In Complex With Ca2+ And Thymidine-3'-5'- Diphosphate (pdtp) At Room Temperature" 100.00 149 99.17 99.17 2.72e-80 PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" 100.00 149 98.35 98.35 1.67e-79 DBJ BAB41979 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 98.35 98.35 4.00e-80 DBJ BAB56977 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 98.35 98.35 4.00e-80 DBJ BAB94634 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 99.17 99.17 9.72e-81 DBJ BAF67032 "thermonuclease precursor [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 228 99.17 99.17 9.83e-81 DBJ BAF77694 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu3]" 100.00 228 98.35 98.35 4.00e-80 EMBL CAA24594 "nuclease [Staphylococcus aureus]" 100.00 231 99.17 99.17 1.13e-80 EMBL CAG39855 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 228 99.17 99.17 7.25e-81 EMBL CAG42530 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 228 99.17 99.17 9.72e-81 EMBL CAI80436 "staphylococcal thermonuclease precursor [Staphylococcus aureus RF122]" 100.00 228 98.35 99.17 5.67e-80 EMBL CAQ49298 "thermonuclease (TNase) (Micrococcal nuclease)(Staphylococcal nuclease) [Staphylococcus aureus subsp. aureus ST398]" 100.00 228 99.17 99.17 7.57e-81 GB AAC14660 "deltaSP-Nuc [Cloning vector pFUN]" 100.00 155 99.17 99.17 3.82e-80 GB AAW36415 "thermonuclease precursor [Staphylococcus aureus subsp. aureus COL]" 100.00 228 99.17 99.17 9.83e-81 GB ABD22328 "thermonuclease precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 228 99.17 99.17 9.83e-81 GB ABD29945 "thermonuclease precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 228 99.17 99.17 9.83e-81 GB ABE02272 "nuclease [Staphylococcus aureus]" 100.00 227 98.35 98.35 5.55e-80 PRF 1109959A nuclease,staphylococcal 100.00 242 99.17 99.17 1.22e-80 PRF 710414A nuclease 100.00 149 99.17 99.17 2.72e-80 REF NP_371339 "nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 98.35 98.35 4.00e-80 REF NP_374001 "nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 98.35 98.35 4.00e-80 REF NP_645586 "nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 99.17 99.17 9.72e-81 REF WP_000141556 "thermonuclease [Staphylococcus aureus]" 100.00 228 99.17 99.17 1.03e-80 REF WP_000141557 "thermonuclease [Staphylococcus aureus]" 100.00 228 98.35 98.35 4.00e-80 SP P00644 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains:" 100.00 231 99.17 99.17 1.13e-80 SP Q5HHM4 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.17 99.17 9.83e-81 SP Q6GB41 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.17 99.17 9.72e-81 SP Q6GIK1 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.17 99.17 7.25e-81 SP Q7A6P2 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 98.35 98.35 4.00e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $G88W121 'Staphylococcus aureus' 1280 Bacteria . 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 $G88W121 'recombinant technology' 'E. coli' . . . . 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 $G88W121 1 mM '[U-95% 13C; U-95% 15N]' 'deuterated acetate' 50 mM '[U-99% 2H]' DSS 50 uM . NaN3 0.02 % . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 980 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HBHA(CBCA)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)NH _Sample_label $sample_1 save_ save_HBHA(CBCA)(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)(CO)NH _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 pH temperature 298 0.2 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' HNCACB CBCA(CO)NH HBHA(CBCA)NH HBHA(CBCA)(CO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name G88W121 _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 . 2 THR H H 8.64 0.01 1 2 . 2 THR N N 115.7 0.2 1 3 . 2 THR CA C 61.9 0.5 1 4 . 2 THR CB C 69.8 0.5 1 5 . 2 THR HA H 4.4 0.05 1 6 . 2 THR HB H 4.19 0.05 1 7 . 3 SER H H 8.55 0.01 1 8 . 3 SER N N 119.4 0.2 1 9 . 3 SER CA C 58 0.5 1 10 . 3 SER CB C 63.9 0.5 1 11 . 3 SER HA H 4.56 0.05 1 12 . 3 SER HB2 H 3.89 0.05 1 13 . 3 SER HB3 H 3.89 0.05 1 14 . 4 THR H H 8.34 0.01 1 15 . 4 THR N N 117.5 0.2 1 16 . 4 THR CA C 61.9 0.5 1 17 . 4 THR CB C 69.5 0.5 1 18 . 5 LYS H H 8.32 0.01 1 19 . 5 LYS N N 124.7 0.2 1 20 . 5 LYS CA C 56.3 0.5 1 21 . 5 LYS CB C 33.1 0.5 1 22 . 5 LYS HA H 4.3 0.05 1 23 . 5 LYS HB2 H 1.76 0.05 1 24 . 5 LYS HB3 H 1.76 0.05 1 25 . 6 LYS H H 8.35 0.01 1 26 . 6 LYS N N 123.7 0.2 1 27 . 6 LYS CA C 56.2 0.5 1 28 . 6 LYS CB C 33 0.5 1 29 . 6 LYS HA H 4.26 0.05 1 30 . 6 LYS HB2 H 1.75 0.05 1 31 . 6 LYS HB3 H 1.75 0.05 1 32 . 7 LEU H H 8.21 0.01 1 33 . 7 LEU N N 123.6 0.2 1 34 . 7 LEU CA C 54.2 0.5 1 35 . 7 LEU CB C 42.9 0.5 1 36 . 7 LEU HA H 4.43 0.05 1 37 . 7 LEU HB2 H 1.39 0.05 2 38 . 7 LEU HB3 H 1.68 0.05 2 39 . 8 HIS H H 8.59 0.01 1 40 . 8 HIS N N 118.7 0.2 1 41 . 8 HIS CA C 54.5 0.5 1 42 . 8 HIS CB C 30.6 0.5 1 43 . 8 HIS HA H 4.84 0.05 1 44 . 8 HIS HB2 H 3.23 0.05 2 45 . 8 HIS HB3 H 3.1 0.05 2 46 . 9 LYS H H 8.46 0.01 1 47 . 9 LYS N N 123.5 0.2 1 48 . 9 LYS CA C 56.8 0.5 1 49 . 9 LYS CB C 33.7 0.5 1 50 . 9 LYS HA H 4.4 0.05 1 51 . 9 LYS HB2 H 1.45 0.05 1 52 . 9 LYS HB3 H 1.45 0.05 1 53 . 10 GLU H H 9.02 0.01 1 54 . 10 GLU N N 123.9 0.2 1 55 . 10 GLU CA C 53.7 0.5 1 56 . 10 GLU CB C 33.8 0.5 1 57 . 10 GLU HA H 5.03 0.05 1 58 . 12 ALA H H 8.12 0.01 1 59 . 12 ALA N N 120.9 0.2 1 60 . 12 ALA CA C 51.5 0.5 1 61 . 12 ALA CB C 24.6 0.5 1 62 . 12 ALA HA H 4.97 0.05 1 63 . 12 ALA HB H 1.36 0.05 1 64 . 13 THR H H 8.21 0.01 1 65 . 13 THR N N 110 0.2 1 66 . 13 THR CA C 60.5 0.5 1 67 . 13 THR CB C 71.3 0.5 1 68 . 13 THR HA H 4.7 0.05 1 69 . 13 THR HB H 4.1 0.05 1 70 . 14 LEU H H 9.21 0.01 1 71 . 14 LEU N N 126 0.2 1 72 . 14 LEU CA C 56.8 0.5 1 73 . 14 LEU CB C 43 0.5 1 74 . 14 LEU HA H 4.14 0.05 1 75 . 14 LEU HB2 H 1.14 0.05 1 76 . 14 LEU HB3 H 1.13 0.05 1 77 . 15 ILE H H 8.47 0.01 1 78 . 15 ILE N N 126.2 0.2 1 79 . 15 ILE CB C 38.9 0.5 1 80 . 15 ILE CA C 64 0.5 1 81 . 15 ILE HA H 4.21 0.05 1 82 . 15 ILE HB H 1.34 0.05 1 83 . 16 LYS H H 8.05 0.01 1 84 . 16 LYS N N 115.6 0.2 1 85 . 16 LYS CA C 56.4 0.5 1 86 . 16 LYS CB C 36.1 0.5 1 87 . 16 LYS HA H 4.37 0.05 1 88 . 16 LYS HB2 H 1.81 0.05 1 89 . 16 LYS HB3 H 1.81 0.05 1 90 . 17 ALA H H 9.6 0.01 1 91 . 17 ALA N N 131.1 0.2 1 92 . 17 ALA CA C 52.1 0.5 1 93 . 17 ALA CB C 18.1 0.5 1 94 . 17 ALA HA H 4.52 0.05 1 95 . 17 ALA HB H 1.39 0.05 1 96 . 18 ILE H H 8.08 0.01 1 97 . 18 ILE N N 125.8 0.2 1 98 . 18 ILE CB C 38.3 0.5 1 99 . 18 ILE CA C 63.2 0.5 1 100 . 18 ILE HA H 3.98 0.05 1 101 . 18 ILE HB H 1.54 0.05 1 102 . 19 ASP H H 8.24 0.01 1 103 . 19 ASP N N 118.8 0.2 1 104 . 19 ASP CA C 53.9 0.5 1 105 . 19 ASP CB C 39.8 0.5 1 106 . 19 ASP HA H 4.52 0.05 1 107 . 20 GLY H H 8.58 0.01 1 108 . 20 GLY N N 104.4 0.2 1 109 . 20 GLY CA C 47.4 0.5 1 110 . 20 GLY HA2 H 3.68 0.05 2 111 . 20 GLY HA3 H 3.52 0.05 2 112 . 21 ASP H H 7.99 0.01 1 113 . 21 ASP N N 112.9 0.2 1 114 . 21 ASP CA C 52 0.5 1 115 . 21 ASP CB C 42.1 0.5 1 116 . 21 ASP HA H 4.92 0.05 1 117 . 21 ASP HB2 H 2.91 0.05 2 118 . 21 ASP HB3 H 2.3 0.05 2 119 . 22 THR H H 7.6 0.01 1 120 . 22 THR N N 116.5 0.2 1 121 . 22 THR CA C 62.3 0.5 1 122 . 22 THR CB C 69.6 0.5 1 123 . 22 THR HA H 5.45 0.05 1 124 . 22 THR HB H 3.76 0.05 1 125 . 23 VAL H H 9.13 0.01 1 126 . 23 VAL N N 122.8 0.2 1 127 . 23 VAL CA C 60.5 0.5 1 128 . 23 VAL CB C 36.3 0.5 1 129 . 23 VAL HA H 4.57 0.05 1 130 . 23 VAL HB H 1.86 0.05 1 131 . 24 LYS H H 9.35 0.01 1 132 . 24 LYS N N 128.2 0.2 1 133 . 24 LYS CA C 55.6 0.5 1 134 . 24 LYS CB C 34.9 0.5 1 135 . 24 LYS HA H 5.45 0.05 1 136 . 25 LEU H H 9.46 0.01 1 137 . 25 LEU N N 127.5 0.2 1 138 . 25 LEU CA C 53 0.5 1 139 . 25 LEU CB C 45.9 0.5 1 140 . 25 LEU HA H 5.22 0.05 1 141 . 26 MET H H 9.63 0.01 1 142 . 26 MET N N 122.8 0.2 1 143 . 26 MET CA C 54.4 0.5 1 144 . 26 MET CB C 31.8 0.5 1 145 . 26 MET HA H 4.84 0.05 1 146 . 27 TYR H H 9.08 0.01 1 147 . 27 TYR N N 131.2 0.2 1 148 . 27 TYR CA C 56.8 0.5 1 149 . 27 TYR CB C 41 0.5 1 150 . 27 TYR HA H 4.93 0.05 1 151 . 27 TYR HB2 H 3.2 0.05 2 152 . 27 TYR HB3 H 2.68 0.05 2 153 . 28 LYS H H 9.3 0.01 1 154 . 28 LYS N N 128.1 0.2 1 155 . 28 LYS CA C 56.9 0.5 1 156 . 28 LYS CB C 30.1 0.5 1 157 . 28 LYS HA H 3.55 0.05 1 158 . 29 GLY H H 8.4 0.01 1 159 . 29 GLY N N 102.8 0.2 1 160 . 29 GLY CA C 45.5 0.5 1 161 . 29 GLY HA2 H 4.1 0.05 2 162 . 29 GLY HA3 H 3.53 0.05 2 163 . 30 GLN H H 7.98 0.01 1 164 . 30 GLN N N 120.6 0.2 1 165 . 30 GLN CA C 52 0.5 1 166 . 30 GLN CB C 31.4 0.5 1 167 . 30 GLN HA H 5.01 0.05 1 168 . 30 GLN HB2 H 2.11 0.05 1 169 . 30 GLN HB3 H 2.11 0.05 1 170 . 32 MET H H 9.44 0.01 1 171 . 32 MET N N 126.9 0.2 1 172 . 32 MET CA C 55.3 0.5 1 173 . 32 MET CB C 38.8 0.5 1 174 . 32 MET HA H 4.51 0.05 1 175 . 32 MET HB2 H 1.62 0.05 2 176 . 32 MET HB3 H 1.26 0.05 2 177 . 33 THR H H 9.01 0.01 1 178 . 33 THR N N 120 0.2 1 179 . 33 THR CA C 63 0.5 1 180 . 33 THR CB C 67.9 0.5 1 181 . 33 THR HA H 4.55 0.05 1 182 . 33 THR HB H 3.94 0.05 1 183 . 34 PHE H H 9.06 0.01 1 184 . 34 PHE N N 126 0.2 1 185 . 34 PHE CA C 56.7 0.5 1 186 . 34 PHE CB C 42 0.5 1 187 . 34 PHE HA H 5.4 0.05 1 188 . 34 PHE HB2 H 2.68 0.05 1 189 . 34 PHE HB3 H 2.68 0.05 1 190 . 35 ARG H H 9.19 0.01 1 191 . 35 ARG N N 123.4 0.2 1 192 . 35 ARG CA C 52.4 0.5 1 193 . 35 ARG CB C 33.5 0.5 1 194 . 35 ARG HA H 5.48 0.05 1 195 . 36 LEU H H 8.94 0.01 1 196 . 36 LEU N N 125.3 0.2 1 197 . 36 LEU CA C 55.4 0.5 1 198 . 40 ASP H H 8.46 0.01 1 199 . 40 ASP N N 124 0.2 1 200 . 40 ASP CB C 41.6 0.5 1 201 . 40 ASP CA C 54.3 0.5 1 202 . 41 THR H H 8.15 0.01 1 203 . 41 THR N N 115.6 0.2 1 204 . 41 THR CA C 59.5 0.5 1 205 . 41 THR CB C 69.4 0.5 1 206 . 43 GLU H H 8.47 0.01 1 207 . 43 GLU N N 119.1 0.2 1 208 . 43 GLU CA C 57 0.5 1 209 . 43 GLU CB C 29.7 0.5 1 210 . 43 GLU HA H 4.28 0.05 1 211 . 43 GLU HB2 H 2.06 0.05 1 212 . 43 GLU HB3 H 2.06 0.05 1 213 . 44 THR H H 7.94 0.01 1 214 . 44 THR N N 115.3 0.2 1 215 . 44 THR CA C 61.9 0.5 1 216 . 44 THR CB C 69.5 0.5 1 217 . 44 THR HA H 4.28 0.05 1 218 . 45 LYS H H 8.21 0.01 1 219 . 45 LYS N N 123.4 0.2 1 220 . 45 LYS CA C 56.2 0.5 1 221 . 45 LYS CB C 32.9 0.5 1 222 . 45 LYS HA H 4.23 0.05 1 223 . 45 LYS HB2 H 1.68 0.05 1 224 . 45 LYS HB3 H 1.68 0.05 1 225 . 46 HIS H H 8.37 0.01 1 226 . 46 HIS N N 119.3 0.2 1 227 . 46 HIS CA C 53.2 0.5 1 228 . 46 HIS CB C 28.8 0.5 1 229 . 46 HIS HA H 4.98 0.05 1 230 . 48 LYS H H 8.55 0.01 1 231 . 48 LYS N N 122.6 0.2 1 232 . 48 LYS CA C 56.3 0.5 1 233 . 48 LYS CB C 33.3 0.5 1 234 . 48 LYS HA H 4.29 0.05 1 235 . 48 LYS HB2 H 1.78 0.05 1 236 . 48 LYS HB3 H 1.78 0.05 1 237 . 49 LYS H H 8.36 0.01 1 238 . 49 LYS N N 122.5 0.2 1 239 . 49 LYS CA C 56.3 0.5 1 240 . 49 LYS CB C 33.3 0.5 1 241 . 49 LYS HA H 4.33 0.05 1 242 . 49 LYS HB2 H 1.78 0.05 1 243 . 49 LYS HB3 H 1.78 0.05 1 244 . 50 GLY H H 8.48 0.01 1 245 . 50 GLY N N 111.3 0.2 1 246 . 50 GLY CA C 45.3 0.5 1 247 . 50 GLY HA2 H 3.97 0.05 1 248 . 50 GLY HA3 H 3.97 0.05 1 249 . 51 VAL H H 8.06 0.01 1 250 . 51 VAL N N 119.6 0.2 1 251 . 51 VAL CA C 62.2 0.5 1 252 . 51 VAL CB C 32.8 0.5 1 253 . 51 VAL HA H 4.12 0.05 1 254 . 51 VAL HB H 2.08 0.05 1 255 . 52 GLU H H 8.54 0.01 1 256 . 52 GLU N N 125.3 0.2 1 257 . 52 GLU CA C 56.4 0.5 1 258 . 52 GLU CB C 30.1 0.5 1 259 . 52 GLU HA H 4.24 0.05 1 260 . 52 GLU HB2 H 1.92 0.05 1 261 . 52 GLU HB3 H 1.92 0.05 1 262 . 53 LYS H H 8.25 0.01 1 263 . 53 LYS N N 122.6 0.2 1 264 . 53 LYS CA C 56.3 0.5 1 265 . 53 LYS CB C 33.3 0.5 1 266 . 53 LYS HB2 H 1.63 0.05 1 267 . 53 LYS HB3 H 1.63 0.05 1 268 . 53 LYS HA H 4.23 0.05 1 269 . 54 TYR H H 8.22 0.01 1 270 . 54 TYR N N 121.3 0.2 1 271 . 54 TYR CA C 57.4 0.5 1 272 . 54 TYR CB C 39.1 0.5 1 273 . 54 TYR HA H 4.63 0.05 1 274 . 55 GLY H H 8.49 0.01 1 275 . 55 GLY N N 110.3 0.2 1 276 . 55 GLY CA C 45.3 0.5 1 277 . 55 GLY HA2 H 3.94 0.05 1 278 . 55 GLY HA3 H 3.94 0.05 1 279 . 57 GLU H H 8.67 0.01 1 280 . 57 GLU N N 120.9 0.2 1 281 . 57 GLU CA C 56.8 0.5 1 282 . 57 GLU CB C 29.5 0.5 1 283 . 57 GLU HA H 4.24 0.05 1 284 . 57 GLU HB2 H 1.98 0.05 1 285 . 57 GLU HB3 H 1.98 0.05 1 286 . 58 ALA H H 8.22 0.01 1 287 . 58 ALA N N 125.3 0.2 1 288 . 58 ALA CA C 53 0.5 1 289 . 58 ALA CB C 19.1 0.5 1 290 . 58 ALA HB H 1.39 0.05 1 291 . 60 ALA H H 7.99 0.01 1 292 . 60 ALA N N 123.3 0.2 1 293 . 60 ALA CA C 54.8 0.5 1 294 . 60 ALA CB C 18.5 0.5 1 295 . 60 ALA HA H 4.07 0.05 1 296 . 60 ALA HB H 1.49 0.05 1 297 . 62 THR H H 8.68 0.01 1 298 . 62 THR N N 119.7 0.2 1 299 . 62 THR CA C 67.2 0.5 1 300 . 62 THR CB C 68.4 0.5 1 301 . 62 THR HA H 4.06 0.05 1 302 . 63 LYS H H 7.71 0.01 1 303 . 63 LYS N N 120.5 0.2 1 304 . 63 LYS CA C 60.1 0.5 1 305 . 63 LYS CB C 33.3 0.5 1 306 . 63 LYS HB2 H 1.74 0.05 1 307 . 63 LYS HB3 H 1.74 0.05 1 308 . 63 LYS HA H 3.56 0.05 1 309 . 64 LYS H H 7.66 0.01 1 310 . 64 LYS N N 117.7 0.2 1 311 . 64 LYS CA C 59.1 0.5 1 312 . 64 LYS CB C 32.1 0.5 1 313 . 64 LYS HA H 3.94 0.05 1 314 . 64 LYS HB2 H 1.74 0.05 1 315 . 64 LYS HB3 H 1.74 0.05 1 316 . 65 MET H H 7.74 0.01 1 317 . 65 MET N N 117.1 0.2 1 318 . 65 MET CA C 59.3 0.5 1 319 . 65 MET CB C 32.1 0.5 1 320 . 66 VAL H H 8.06 0.01 1 321 . 66 VAL N N 109.9 0.2 1 322 . 67 GLU H H 8.61 0.01 1 323 . 67 GLU N N 121.1 0.2 1 324 . 67 GLU CA C 59.1 0.5 1 325 . 67 GLU CB C 29.2 0.5 1 326 . 67 GLU HA H 3.93 0.05 1 327 . 68 ASN H H 7.48 0.01 1 328 . 68 ASN N N 114 0.2 1 329 . 68 ASN CA C 53.3 0.5 1 330 . 68 ASN CB C 39.2 0.5 1 331 . 68 ASN HA H 4.68 0.05 1 332 . 68 ASN HB2 H 2.79 0.05 1 333 . 68 ASN HB3 H 2.79 0.05 1 334 . 69 ALA H H 6.76 0.01 1 335 . 69 ALA N N 122.2 0.2 1 336 . 69 ALA CA C 51.5 0.5 1 337 . 69 ALA CB C 19.5 0.5 1 338 . 69 ALA HA H 4.48 0.05 1 339 . 69 ALA HB H 1.35 0.05 1 340 . 70 LYS H H 10.12 0.01 1 341 . 70 LYS N N 126.2 0.2 1 342 . 70 LYS CA C 57.9 0.5 1 343 . 70 LYS CB C 32.3 0.5 1 344 . 70 LYS HA H 4.37 0.05 1 345 . 71 LYS H H 8.97 0.01 1 346 . 71 LYS N N 122.2 0.2 1 347 . 71 LYS CA C 55.4 0.5 1 348 . 71 LYS CB C 35.5 0.5 1 349 . 71 LYS HA H 4.63 0.05 1 350 . 71 LYS HB2 H 1.84 0.05 2 351 . 71 LYS HB3 H 1.7 0.05 2 352 . 72 ILE H H 9.05 0.01 1 353 . 72 ILE N N 129.4 0.2 1 354 . 72 ILE CA C 58.5 0.5 1 355 . 72 ILE CB C 38.4 0.5 1 356 . 72 ILE HA H 5.28 0.05 1 357 . 73 GLU H H 8.83 0.01 1 358 . 73 GLU N N 124 0.2 1 359 . 73 GLU CA C 53.8 0.5 1 360 . 73 GLU CB C 36.2 0.5 1 361 . 73 GLU HA H 5.28 0.05 1 362 . 74 VAL H H 9.76 0.01 1 363 . 74 VAL N N 119 0.2 1 364 . 74 VAL CA C 59 0.5 1 365 . 74 VAL CB C 36.1 0.5 1 366 . 74 VAL HA H 5.23 0.05 1 367 . 74 VAL HB H 1.31 0.05 1 368 . 75 GLU H H 8.94 0.01 1 369 . 75 GLU N N 126.9 0.2 1 370 . 75 GLU CA C 54.9 0.5 1 371 . 75 GLU CB C 34.6 0.5 1 372 . 75 GLU HA H 5.03 0.05 1 373 . 76 PHE H H 8.73 0.01 1 374 . 76 PHE N N 123 0.2 1 375 . 76 PHE CA C 56.3 0.5 1 376 . 76 PHE CB C 41.6 0.5 1 377 . 77 ASP H H 9.12 0.01 1 378 . 77 ASP N N 120.9 0.2 1 379 . 77 ASP CA C 53.1 0.5 1 380 . 77 ASP CB C 41.6 0.5 1 381 . 77 ASP HA H 4.62 0.05 1 382 . 77 ASP HB2 H 3.01 0.05 2 383 . 77 ASP HB3 H 2.66 0.05 2 384 . 78 LYS H H 8.75 0.01 1 385 . 78 LYS N N 129 0.2 1 386 . 78 LYS CA C 58.2 0.5 1 387 . 78 LYS CB C 31.8 0.5 1 388 . 78 LYS HA H 4.17 0.05 1 389 . 78 LYS HB2 H 1.88 0.05 2 390 . 78 LYS HB3 H 1.74 0.05 2 391 . 79 GLY H H 8.77 0.01 1 392 . 79 GLY N N 108 0.2 1 393 . 79 GLY CA C 45 0.5 1 394 . 79 GLY HA2 H 4.39 0.05 2 395 . 79 GLY HA3 H 3.72 0.05 2 396 . 80 GLN H H 7.3 0.01 1 397 . 80 GLN N N 118.6 0.2 1 398 . 80 GLN CA C 55.3 0.5 1 399 . 80 GLN CB C 30.7 0.5 1 400 . 80 GLN HA H 4.43 0.05 1 401 . 81 ARG H H 8.42 0.01 1 402 . 81 ARG N N 120.9 0.2 1 403 . 81 ARG CA C 55.2 0.5 1 404 . 81 ARG CB C 30.6 0.5 1 405 . 81 ARG HA H 4.44 0.05 1 406 . 81 ARG HB2 H 1.75 0.05 1 407 . 81 ARG HB3 H 1.75 0.05 1 408 . 82 THR H H 7.84 0.01 1 409 . 82 THR N N 115.4 0.2 1 410 . 82 THR CA C 61.1 0.5 1 411 . 82 THR CB C 70.5 0.5 1 412 . 82 THR HA H 4.02 0.05 1 413 . 82 THR HB H 3.54 0.05 1 414 . 83 ASP H H 7.76 0.01 1 415 . 83 ASP N N 119.1 0.2 1 416 . 83 ASP CA C 52.8 0.5 1 417 . 83 ASP CB C 41 0.5 1 418 . 83 ASP HA H 4.54 0.05 1 419 . 84 LYS H H 8.28 0.01 1 420 . 84 LYS N N 117.3 0.2 1 421 . 84 LYS CA C 58.2 0.5 1 422 . 84 LYS CB C 31.7 0.5 1 423 . 84 LYS HA H 3.96 0.05 1 424 . 84 LYS HB2 H 1.61 0.05 2 425 . 84 LYS HB3 H 1.4 0.05 2 426 . 85 TYR H H 7.86 0.01 1 427 . 85 TYR N N 119.1 0.2 1 428 . 85 TYR CA C 56.7 0.5 1 429 . 85 TYR CB C 38.3 0.5 1 430 . 85 TYR HA H 4.6 0.05 1 431 . 85 TYR HB2 H 3.34 0.05 2 432 . 85 TYR HB3 H 2.66 0.05 2 433 . 86 GLY H H 8.18 0.01 1 434 . 86 GLY N N 109.9 0.2 1 435 . 86 GLY CA C 45.5 0.5 1 436 . 86 GLY HA2 H 3.5 0.05 1 437 . 86 GLY HA3 H 3.5 0.05 1 438 . 87 ARG H H 8.26 0.01 1 439 . 87 ARG N N 119.2 0.2 1 440 . 87 ARG CA C 55.7 0.5 1 441 . 87 ARG CB C 31.7 0.5 1 442 . 87 ARG HA H 4.52 0.05 1 443 . 87 ARG HB2 H 3 0.05 1 444 . 87 ARG HB3 H 3 0.05 1 445 . 88 TRP H H 8.24 0.01 1 446 . 88 TRP N N 124.1 0.2 1 447 . 88 TRP CB C 30.5 0.5 1 448 . 88 TRP CA C 55.8 0.5 1 449 . 88 TRP HA H 4.25 0.05 1 450 . 88 TRP HE1 H 9.89 0.05 1 451 . 88 TRP NE1 N 130.6 0.2 1 452 . 89 LEU H H 9.49 0.01 1 453 . 89 LEU N N 128.1 0.2 1 454 . 89 LEU CA C 55.7 0.5 1 455 . 89 LEU CB C 42.2 0.5 1 456 . 89 LEU HA H 5.08 0.05 1 457 . 90 ALA H H 8.91 0.01 1 458 . 90 ALA N N 124.3 0.2 1 459 . 90 ALA CA C 51.7 0.5 1 460 . 90 ALA CB C 26.4 0.5 1 461 . 90 ALA HB H 1.2 0.05 1 462 . 90 ALA HA H 4.97 0.05 1 463 . 91 TYR H H 8.9 0.01 1 464 . 91 TYR N N 120.9 0.2 1 465 . 91 TYR CA C 57.4 0.5 1 466 . 91 TYR CB C 39.3 0.5 1 467 . 91 TYR HA H 4.69 0.05 1 468 . 93 TYR H H 9.52 0.01 1 469 . 93 TYR N N 126.5 0.2 1 470 . 93 TYR CA C 56.2 0.5 1 471 . 93 TYR CB C 41.3 0.5 1 472 . 93 TYR HA H 5.09 0.05 1 473 . 94 ALA H H 9.32 0.01 1 474 . 94 ALA N N 126.5 0.2 1 475 . 94 ALA CB C 21.2 0.5 1 476 . 94 ALA CA C 49.7 0.5 1 477 . 94 ALA HA H 4.99 0.05 1 478 . 94 ALA HB H 1.16 0.05 1 479 . 95 ASP H H 9.79 0.01 1 480 . 95 ASP N N 127.9 0.2 1 481 . 95 ASP CA C 56.3 0.5 1 482 . 95 ASP CB C 39.8 0.5 1 483 . 95 ASP HA H 4.42 0.05 1 484 . 96 GLY H H 9.43 0.01 1 485 . 96 GLY N N 103.9 0.2 1 486 . 96 GLY CA C 45.3 0.5 1 487 . 96 GLY HA2 H 4.23 0.05 2 488 . 96 GLY HA3 H 3.69 0.05 2 489 . 97 LYS H H 7.87 0.01 1 490 . 97 LYS N N 121.8 0.2 1 491 . 97 LYS CA C 54.3 0.5 1 492 . 97 LYS CB C 33.3 0.5 1 493 . 97 LYS HA H 4.66 0.05 1 494 . 97 LYS HB2 H 1.91 0.05 2 495 . 97 LYS HB3 H 1.8 0.05 2 496 . 98 MET H H 9.32 0.01 1 497 . 98 MET N N 126.7 0.2 1 498 . 98 MET CB C 35 0.5 1 499 . 98 MET CA C 56.3 0.5 1 500 . 98 MET HA H 5 0.05 1 501 . 102 ALA H H 7.62 0.01 1 502 . 102 ALA N N 123.1 0.2 1 503 . 102 ALA CA C 54.9 0.5 1 504 . 102 ALA CB C 18.7 0.5 1 505 . 102 ALA HA H 4.13 0.05 1 506 . 102 ALA HB H 1.69 0.05 1 507 . 103 LEU H H 8.15 0.01 1 508 . 103 LEU N N 118.4 0.2 1 509 . 103 LEU CB C 42.8 0.5 1 510 . 103 LEU CA C 58 0.5 1 511 . 107 GLY H H 7.92 0.01 1 512 . 107 GLY N N 107.9 0.2 1 513 . 107 GLY CA C 45.9 0.5 1 514 . 107 GLY HA2 H 3.88 0.05 1 515 . 107 GLY HA3 H 3.88 0.05 1 516 . 112 ALA H H 8.32 0.01 1 517 . 112 ALA N N 128.2 0.2 1 518 . 112 ALA CA C 52.1 0.5 1 519 . 112 ALA CB C 19.2 0.5 1 520 . 112 ALA HA H 4.32 0.05 1 521 . 112 ALA HB H 1.3 0.05 1 522 . 113 TYR H H 8.12 0.01 1 523 . 113 TYR N N 120.9 0.2 1 524 . 113 TYR CA C 57.9 0.5 1 525 . 113 TYR CB C 39.3 0.5 1 526 . 113 TYR HA H 4.29 0.05 1 527 . 114 VAL H H 7.92 0.01 1 528 . 114 VAL N N 124.1 0.2 1 529 . 114 VAL CA C 61.8 0.5 1 530 . 114 VAL CB C 33.3 0.5 1 531 . 114 VAL HA H 4 0.05 1 532 . 114 VAL HB H 1.88 0.05 1 533 . 115 TYR H H 8.32 0.01 1 534 . 115 TYR N N 126.4 0.2 1 535 . 115 TYR CA C 57.9 0.5 1 536 . 115 TYR CB C 38.9 0.5 1 537 . 115 TYR HA H 4.46 0.05 1 538 . 115 TYR HB2 H 2.92 0.05 1 539 . 115 TYR HB3 H 2.92 0.05 1 540 . 116 LYS H H 8.05 0.01 1 541 . 116 LYS N N 127.1 0.2 1 542 . 116 LYS CA C 53.5 0.5 1 543 . 116 LYS CB C 33.3 0.5 1 544 . 116 LYS HB2 H 1.68 0.05 1 545 . 116 LYS HB3 H 1.68 0.05 1 546 . 116 LYS HA H 4.48 0.05 1 547 . 118 ASN H H 8.52 0.01 1 548 . 118 ASN N N 119.1 0.2 1 549 . 118 ASN CA C 53.2 0.5 1 550 . 118 ASN CB C 38.8 0.5 1 551 . 118 ASN HA H 4.65 0.05 1 552 . 118 ASN HB2 H 2.8 0.05 1 553 . 118 ASN HB3 H 2.8 0.05 1 554 . 119 ASN H H 8.41 0.01 1 555 . 119 ASN N N 119.7 0.2 1 556 . 119 ASN CA C 53.2 0.5 1 557 . 119 ASN CB C 38.8 0.5 1 558 . 119 ASN HA H 4.76 0.05 1 559 . 119 ASN HB2 H 2.8 0.05 1 560 . 119 ASN HB3 H 2.8 0.05 1 561 . 120 THR H H 8.08 0.01 1 562 . 120 THR N N 114.6 0.2 1 563 . 120 THR CA C 61.8 0.5 1 564 . 120 THR CB C 69.8 0.5 1 565 . 120 THR HA H 4.25 0.05 1 566 . 121 HIS H H 8.11 0.01 1 567 . 121 HIS N N 125.7 0.2 1 568 . 121 HIS CA C 56.9 0.5 1 569 . 121 HIS CB C 29.9 0.5 1 570 . 121 HIS HA H 4.47 0.05 1 571 . 121 HIS HB2 H 3.1 0.05 2 572 . 121 HIS HB3 H 3.24 0.05 2 stop_ save_