data_6908 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for SNase110 fragment of Staphylococcal Nuclease in 2M TMAO ; _BMRB_accession_number 6908 _BMRB_flat_file_name bmr6908.str _Entry_type original _Submission_date 2005-11-22 _Accession_date 2005-11-23 _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 Liu Dongsheng . . 2 Xie Tao . . 3 Feng Yingang . . 4 Shan Lu . . 5 Ye Keqiong . . 6 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" 438 "13C chemical shifts" 19 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-07-10 original author . stop_ _Original_release_date 2007-07-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Folding stability and cooperativity of the three forms of 1-110 residues fragment of staphylococcal nuclease ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17172296 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xie Tao . . 2 Liu Dongsheng . . 3 Feng Yingang . . 4 Shan Lu . . 5 Wang Jinfeng . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 92 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2090 _Page_last 2107 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SNase110 fragment of Staphylococcal Nuclease' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SNase110 fragment of Staphylococcal Nuclease' $SNase110_fragment_of_Staphylococcal_Nuclease stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SNase110_fragment_of_Staphylococcal_Nuclease _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SNase110 fragment of Staphylococcal Nuclease' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAK ; 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 GLY 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 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 99.09 100.00 1.07e-71 BMRB 15357 "SNase complex -subdomain" 100.00 156 100.00 100.00 3.65e-72 BMRB 1581 "micrococcal nuclease" 95.45 156 99.05 100.00 3.12e-68 BMRB 1582 "micrococcal nuclease" 95.45 156 98.10 100.00 1.14e-67 BMRB 16585 SNase140 100.00 140 100.00 100.00 1.98e-72 BMRB 1704 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 17718 Staphylococcal_nuclease 100.00 149 100.00 100.00 2.01e-72 BMRB 18013 SNase_PHS 100.00 149 100.00 100.00 1.75e-72 BMRB 1874 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 1875 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 1876 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 1877 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 1878 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 18788 staph_nuc_E43S 100.00 149 99.09 99.09 9.15e-72 BMRB 188 "micrococcal nuclease" 100.00 156 99.09 100.00 1.07e-71 BMRB 189 "micrococcal nuclease" 100.00 156 99.09 100.00 1.07e-71 BMRB 2784 "micrococcal nuclease" 100.00 156 99.09 100.00 1.07e-71 BMRB 2785 "micrococcal nuclease" 100.00 156 99.09 100.00 1.07e-71 BMRB 4010 SNOB 93.64 103 98.06 99.03 2.38e-65 BMRB 4052 staph-nucl-H124L 100.00 149 100.00 100.00 2.01e-72 BMRB 4053 staph-nucl-H124L 100.00 149 100.00 100.00 2.01e-72 BMRB 4905 Snase 100.00 110 99.09 99.09 2.40e-71 BMRB 494 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 495 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 496 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 497 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 530 "micrococcal nuclease" 100.00 143 100.00 100.00 2.02e-72 BMRB 5536 G88W110_Snase 100.00 110 99.09 99.09 2.40e-71 BMRB 6250 G88W121 100.00 121 99.09 99.09 3.00e-71 BMRB 6251 V66W121 100.00 121 99.09 99.09 3.39e-71 BMRB 644 "micrococcal nuclease" 100.00 156 99.09 100.00 1.07e-71 BMRB 6907 V66W110_fragment_of_staphylococcal_nuclease 100.00 110 99.09 99.09 2.53e-71 PDB 1A2T "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" 100.00 149 99.09 99.09 1.20e-71 PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N- Butane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 99.09 99.09 1.20e-71 PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2- Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 99.09 99.09 1.20e-71 PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" 100.00 149 99.09 99.09 1.20e-71 PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" 100.00 149 99.09 99.09 1.20e-71 PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" 100.00 149 99.09 99.09 1.20e-71 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 99.04 100.00 8.58e-68 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 99.09 100.00 8.95e-72 PDB 1EQV "Simplification Of A Protein Loop In Staphylococcal Nuclease" 95.45 136 100.00 100.00 2.25e-69 PDB 1EY0 "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" 100.00 149 100.00 100.00 1.95e-72 PDB 1EY4 "Structure Of S. Nuclease Stabilizing Mutant S59a" 100.00 149 99.09 100.00 6.82e-72 PDB 1EY5 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 99.09 99.09 9.46e-72 PDB 1EY6 "Structure Of S. Nuclease Stabilizing Mutant T41i" 100.00 149 99.09 99.09 1.34e-71 PDB 1EY7 "Structure Of S. Nuclease Stabilizing Mutant S128a" 100.00 149 100.00 100.00 2.12e-72 PDB 1EY8 "Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" 100.00 149 100.00 100.00 1.75e-72 PDB 1EY9 "Structure Of S. Nuclease Stabilizing Quadruple Mutant T41iP117GH124LS128A" 100.00 149 99.09 99.09 1.15e-71 PDB 1EYA "Structure Of S. Nuclease Stabilizing Quintuple Mutant T33vT41IP117GH124LS128A" 100.00 149 98.18 98.18 5.77e-71 PDB 1EYC "Structure Of S. Nuclease Stabilizing Quintuple Mutant T41iS59AP117GH124LS128A" 100.00 149 98.18 99.09 3.73e-71 PDB 1EYD "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" 100.00 149 100.00 100.00 1.95e-72 PDB 1EZ6 "Structure Of S. Nuclease Stabilizing Sextuple Mutant T33vT41IS59AP117GH124LS128A" 100.00 149 97.27 98.18 2.18e-70 PDB 1EZ8 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 99.09 99.09 9.46e-72 PDB 1F2M "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.88e-72 PDB 1F2Y "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.48e-72 PDB 1F2Z "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.48e-72 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 2.01e-72 PDB 1JOO "Averaged Structure For Unligated Staphylococcal Nuclease- H124l" 100.00 149 100.00 100.00 2.01e-72 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 2.01e-72 PDB 1JOR "Ensemble Structures For Unligated Staphylococcal Nuclease- H124l" 100.00 149 100.00 100.00 2.01e-72 PDB 1KAA "Stress And Strain In Staphylococcal Nuclease" 95.45 136 100.00 100.00 5.44e-69 PDB 1KAB "Stress And Strain In Staphylococcal Nuclease" 95.45 136 100.00 100.00 7.79e-69 PDB 1KDA "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 100.00 100.00 2.12e-72 PDB 1KDB "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 100.00 100.00 1.82e-72 PDB 1KDC "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 100.00 100.00 1.62e-72 PDB 1NSN "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" 100.00 149 100.00 100.00 1.95e-72 PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 100.00 149 99.09 99.09 6.25e-72 PDB 1RKN "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" 100.00 110 99.09 99.09 2.40e-71 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 1.95e-72 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 1.35e-72 PDB 1SNM "Active Site Mutant Glu-43 (Right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" 100.00 149 99.09 100.00 7.20e-72 PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 100.00 149 100.00 100.00 2.01e-72 PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.76e-72 PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 100.00 149 99.09 99.09 3.99e-71 PDB 1STA "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 101.82 151 98.21 98.21 3.16e-70 PDB 1STB "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 100.91 150 99.10 99.10 1.41e-70 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 1.95e-72 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 1.95e-72 PDB 1STN "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" 100.00 149 100.00 100.00 1.95e-72 PDB 1STY "The Alpha Aneurism: A Structural Motif Revealed In An Insertion Mutant Of Staphylococcal Nuclease" 100.00 150 100.00 100.00 2.45e-72 PDB 1SYC "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.69e-72 PDB 1SYD "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.69e-72 PDB 1SYE "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.36e-72 PDB 1SYF "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.36e-72 PDB 1SYG "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.26e-72 PDB 1U9R "Crystal Structure Of Staphylococcal Nuclease Mutant V66eP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 99.09 99.09 1.96e-71 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 99.04 100.00 8.58e-68 PDB 2EXZ "Crystal Structure Of Staphylococcal Nuclease Mutant T22c" 100.00 149 99.09 99.09 6.89e-72 PDB 2EY1 "Crystal Structure Of Staphylococcal Nuclease Mutant T22v" 100.00 149 99.09 99.09 9.46e-72 PDB 2EY2 "Crystal Structure Of Staphylococcal Nuclease Mutant T41c" 100.00 149 99.09 99.09 6.89e-72 PDB 2EY5 "Crystal Structure Of Staphylococcal Nuclease Mutant T41s" 100.00 149 99.09 100.00 4.27e-72 PDB 2EY6 "Crystal Structure Of Staphylococcal Nuclease Mutant T41v" 100.00 149 99.09 99.09 9.46e-72 PDB 2EYF "Crystal Structure Of Staphylococcal Nuclease Mutant T44v" 100.00 149 99.09 99.09 9.46e-72 PDB 2EYH "Crystal Structure Of Staphylococcal Nuclease Mutant T62s" 100.00 149 99.09 100.00 4.27e-72 PDB 2EYJ "Crystal Structure Of Staphylococcal Nuclease Mutant T62v" 100.00 149 99.09 99.09 9.46e-72 PDB 2EYL "Crystal Structure Of Staphylococcal Nuclease Mutant T82s" 100.00 149 99.09 100.00 4.27e-72 PDB 2EYM "Crystal Structure Of Staphylococcal Nuclease Mutant T120c" 100.00 149 100.00 100.00 1.60e-72 PDB 2EYO "Crystal Structure Of Staphylococcal Nuclease Mutant T120s" 100.00 149 100.00 100.00 1.48e-72 PDB 2EYP "Crystal Structure Of Staphylococcal Nuclease Mutant T120v" 100.00 149 100.00 100.00 1.80e-72 PDB 2F0D "Crystal Structure Of Staphylococcal Nuclease Mutant I92v" 100.00 149 99.09 100.00 3.39e-72 PDB 2F0E "Crystal Structure Of Staphylococcal Nuclease Mutant V23l" 100.00 149 99.09 100.00 6.18e-72 PDB 2F0F "Crystal Structure Of Staphylococcal Nuclease Mutant L25i" 100.00 149 99.09 100.00 4.61e-72 PDB 2F0G "Crystal Structure Of Staphylococcal Nuclease Mutant V66i" 100.00 149 99.09 100.00 2.88e-72 PDB 2F0H "Crystal Structure Of Staphylococcal Nuclease Mutant V66l" 100.00 149 99.09 100.00 6.18e-72 PDB 2F0I "Crystal Structure Of Staphylococcal Nuclease Mutant I72l" 100.00 149 99.09 100.00 5.08e-72 PDB 2F0J "Crystal Structure Of Staphylococcal Nuclease Mutant I72v" 100.00 149 99.09 100.00 3.39e-72 PDB 2F0K "Crystal Structure Of Staphylococcal Nuclease Mutant V23iL25I" 100.00 149 98.18 100.00 6.82e-72 PDB 2F0L "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72L" 100.00 149 98.18 100.00 1.70e-71 PDB 2F0M "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72V" 100.00 149 98.18 100.00 1.08e-71 PDB 2F0N "Crystal Structure Of Staphylococcal Nuclease Mutant L25iI72L" 100.00 149 98.18 100.00 1.22e-71 PDB 2F0O "Crystal Structure Of Staphylococcal Nuclease Mutant V66iI72V" 100.00 149 98.18 100.00 5.42e-72 PDB 2F0P "Crystal Structure Of Staphylococcal Nuclease Mutant V66iV99I" 100.00 149 98.18 100.00 4.71e-72 PDB 2F0Q "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92L" 100.00 149 98.18 100.00 1.70e-71 PDB 2F0S "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92V" 100.00 149 98.18 100.00 1.08e-71 PDB 2F0T "Crystal Structure Of Staphylococcal Nuclease Mutant V66lV99I" 100.00 149 98.18 100.00 1.01e-71 PDB 2F0U "Crystal Structure Of Staphylococcal Nuclease Mutant V23iL25II72V" 100.00 149 97.27 100.00 1.27e-71 PDB 2F0V "Crystal Structure Of Staphylococcal Nuclease Mutant V23lV66LI72L" 100.00 149 97.27 100.00 5.53e-71 PDB 2F3V "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" 100.00 110 99.09 99.09 2.53e-71 PDB 2F3W "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" 100.00 110 100.00 100.00 2.59e-72 PDB 2KHS "Solution Structure Of Snase121:snase(111-143) Complex" 100.00 121 100.00 100.00 3.95e-72 PDB 2KQ3 "Solution Structure Of Snase140" 100.00 140 100.00 100.00 1.98e-72 PDB 2LKV "Staphylococcal Nuclease Phs Variant" 100.00 149 100.00 100.00 1.75e-72 PDB 2M00 "Solution Structure Of Staphylococcal Nuclease E43s Mutant In The Presence Of Ssdna And Cd2+" 100.00 149 99.09 99.09 9.15e-72 PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" 100.00 149 99.09 99.09 1.20e-71 PDB 2OXP "Crystal Structure Of Staphylococcal Nuclease Mutant V66dP117GH124LS128A" 100.00 149 99.09 99.09 2.72e-71 PDB 2PW5 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 99.09 99.09 1.56e-71 PDB 2PW7 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT 100K" 100.00 149 99.09 99.09 1.56e-71 PDB 2PYK "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 99.09 99.09 1.53e-71 PDB 2PZT "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT 100 K" 100.00 149 99.09 99.09 1.53e-71 PDB 2PZU "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT CRYOGENIC TEMPERATURE" 100.00 149 99.09 99.09 1.82e-71 PDB 2PZW "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 99.09 99.09 1.82e-71 PDB 2RKS "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38k At Cryogenic Temperature" 100.00 149 99.09 99.09 2.24e-71 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 99.09 99.09 2.44e-71 PDB 2SNS "Staphylococcal Nuclease. Proposed Mechanism Of Action Based On Structure Of Enzyme-Thymidine 3(Prime),5(Prime)-Biphosphate-Calc" 100.00 149 99.09 100.00 7.36e-72 PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of Staphylococcal Nuclease, Nmr, 10 Structures" 93.64 103 98.06 99.03 2.38e-65 PDB 3D6C "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38e At Cryogenic Temperature" 100.00 149 99.09 99.09 2.21e-71 PDB 3DMU "Crystal Structure Of Staphylococcal Nuclease Variant Phs T62k At Cryogenic Temperature" 100.00 149 99.09 99.09 1.63e-71 PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" 100.00 149 99.09 99.09 1.20e-71 PDB 4G57 "Staphylococcal Nuclease Double Mutant I72l, I92l" 94.55 135 98.08 100.00 1.43e-67 PDB 4H7B "Crystal Structure Of Staphylococcal Nuclease Mutant I72vV99L" 100.00 149 98.18 100.00 1.08e-71 PDB 4ID6 "Crystal Structure Of Staphylococcal Nuclease Mutant V23i/i72l" 100.00 149 98.18 100.00 8.12e-72 PDB 4K14 "Crystal Structure Of Staphylococcal Nuclease Mutant V66i/v99l" 95.45 136 98.10 100.00 2.61e-68 PDB 4K5W "Crystal Structure Of Staphylococcal Nuclease Variant V23m/l25f/t62f At Cryogenic Temperature" 100.00 149 97.27 98.18 2.66e-70 PDB 4K5X "Crystal Structure Of Staphylococcal Nuclease Variant V23m/l36f At Cryogenic Temperature" 100.00 149 98.18 99.09 2.24e-71 PDB 4K6D "Crystal Structure Of Staphylococcal Nuclease Variant V23m/t62f At Cryogenic Temperature" 100.00 149 98.18 99.09 8.27e-71 PDB 4K8I "Crystal Structure Of Staphylococcal Nuclease Mutant I92v/v99l" 94.55 135 98.08 100.00 1.14e-67 PDB 4K8J "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/v66i" 94.55 135 98.08 100.00 9.77e-68 PDB 4QB4 "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/l25v/v66l" 95.45 136 97.14 100.00 1.96e-67 PDB 4QF4 "Crystal Structure Of Staphylococcal Nuclease Variant V23m At Cryogenic Temperature" 100.00 149 97.27 98.18 1.04e-69 PDB 4WOR "Staphylococcal Nuclease In Complex With Ca2+ And Thymidine-3'-5'- Diphosphate (pdtp) At Room Temperature" 100.00 149 100.00 100.00 1.95e-72 PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" 100.00 149 99.09 99.09 1.20e-71 DBJ BAB41979 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 99.09 99.09 4.64e-72 DBJ BAB56977 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 99.09 99.09 4.64e-72 DBJ BAB94634 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 100.00 100.00 1.36e-72 DBJ BAF67032 "thermonuclease precursor [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 228 100.00 100.00 1.47e-72 DBJ BAF77694 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu3]" 100.00 228 99.09 99.09 4.64e-72 EMBL CAA24594 "nuclease [Staphylococcus aureus]" 100.00 231 100.00 100.00 1.72e-72 EMBL CAG39855 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 228 100.00 100.00 1.17e-72 EMBL CAG42530 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 228 100.00 100.00 1.36e-72 EMBL CAI80436 "staphylococcal thermonuclease precursor [Staphylococcus aureus RF122]" 100.00 228 99.09 100.00 8.16e-72 EMBL CAQ49298 "thermonuclease (TNase) (Micrococcal nuclease)(Staphylococcal nuclease) [Staphylococcus aureus subsp. aureus ST398]" 100.00 228 100.00 100.00 1.10e-72 GB AAC14660 "deltaSP-Nuc [Cloning vector pFUN]" 100.00 155 100.00 100.00 2.69e-72 GB AAW36415 "thermonuclease precursor [Staphylococcus aureus subsp. aureus COL]" 100.00 228 100.00 100.00 1.47e-72 GB ABD22328 "thermonuclease precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 228 100.00 100.00 1.47e-72 GB ABD29945 "thermonuclease precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 228 100.00 100.00 1.47e-72 GB ABE02272 "nuclease [Staphylococcus aureus]" 100.00 227 99.09 99.09 7.25e-72 PRF 1109959A nuclease,staphylococcal 100.00 242 100.00 100.00 2.42e-72 PRF 710414A nuclease 100.00 149 100.00 100.00 1.95e-72 REF NP_371339 "nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 99.09 99.09 4.64e-72 REF NP_374001 "nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 99.09 99.09 4.64e-72 REF NP_645586 "nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 100.00 100.00 1.36e-72 REF WP_000141556 "thermonuclease [Staphylococcus aureus]" 100.00 228 100.00 100.00 1.69e-72 REF WP_000141557 "thermonuclease [Staphylococcus aureus]" 100.00 228 99.09 99.09 4.64e-72 SP P00644 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains:" 100.00 231 100.00 100.00 1.72e-72 SP Q5HHM4 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 1.47e-72 SP Q6GB41 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 1.36e-72 SP Q6GIK1 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 1.17e-72 SP Q7A6P2 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.09 99.09 4.64e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SNase110_fragment_of_Staphylococcal_Nuclease '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 $SNase110_fragment_of_Staphylococcal_Nuclease '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 $SNase110_fragment_of_Staphylococcal_Nuclease 1 mM '[U-95% 13C; U-90% 15N]' TMAO 2 M . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name FELIX _Version 980 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_1H-15N_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N_TOCSY-HSQC _Sample_label $sample_1 save_ save_1H-15N_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N_NOESY-HSQC _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H-15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'SNase110 fragment of Staphylococcal Nuclease' _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 2 THR HA H 4.39 0.01 1 2 2 2 THR CA C 62.2 0.3 1 3 3 3 SER H H 8.52 0.01 1 4 3 3 SER HA H 4.52 0.01 1 5 3 3 SER HB2 H 3.84 0.01 2 6 3 3 SER CA C 58.2 0.3 1 7 3 3 SER N N 119.3 0.2 1 8 4 4 THR H H 8.3 0.01 1 9 4 4 THR HA H 4.28 0.01 1 10 4 4 THR HG2 H 1.2 0.01 1 11 4 4 THR CA C 62.1 0.3 1 12 4 4 THR N N 117.4 0.2 1 13 5 5 LYS H H 8.29 0.01 1 14 5 5 LYS HA H 4.27 0.01 1 15 5 5 LYS HB2 H 1.71 0.01 2 16 5 5 LYS HG2 H 1.4 0.01 2 17 5 5 LYS CA C 56.4 0.3 1 18 5 5 LYS N N 124.5 0.2 1 19 6 6 LYS H H 8.33 0.01 1 20 6 6 LYS HA H 4.26 0.01 1 21 6 6 LYS HB2 H 1.72 0.01 2 22 6 6 LYS HG2 H 1.38 0.01 2 23 6 6 LYS CA C 56.1 0.3 1 24 6 6 LYS N N 123.6 0.2 1 25 7 7 LEU H H 8.26 0.01 1 26 7 7 LEU HA H 4.39 0.01 1 27 7 7 LEU HB2 H 1.63 0.01 2 28 7 7 LEU HB3 H 1.48 0.01 2 29 7 7 LEU HD2 H 0.87 0.01 2 30 7 7 LEU CA C 54.7 0.3 1 31 7 7 LEU N N 124.1 0.2 1 32 8 8 HIS H H 8.64 0.01 1 33 8 8 HIS HA H 4.77 0.01 1 34 8 8 HIS HB2 H 3.27 0.01 2 35 8 8 HIS HB3 H 3.14 0.01 2 36 8 8 HIS HD2 H 7.22 0.01 1 37 8 8 HIS CA C 55.4 0.3 1 38 8 8 HIS N N 120.5 0.2 1 39 9 9 LYS H H 8.19 0.01 1 40 9 9 LYS HA H 4.55 0.01 1 41 9 9 LYS HB2 H 1.4 0.01 1 42 9 9 LYS HB3 H 1.4 0.01 1 43 9 9 LYS HG2 H 1.15 0.01 2 44 9 9 LYS HG3 H 0.87 0.01 2 45 9 9 LYS CA C 56.3 0.3 1 46 9 9 LYS N N 122.8 0.2 1 47 10 10 GLU H H 9.05 0.01 1 48 10 10 GLU HA H 4.99 0.01 1 49 10 10 GLU HB2 H 2.35 0.01 2 50 10 10 GLU HB3 H 2.09 0.01 2 51 10 10 GLU CA C 53.4 0.3 1 52 10 10 GLU N N 124.1 0.2 1 53 11 11 PRO HA H 4.94 0.01 1 54 11 11 PRO HB2 H 2.05 0.01 2 55 11 11 PRO HB3 H 2.41 0.01 2 56 11 11 PRO HD2 H 3.9 0.01 1 57 12 12 ALA H H 8.15 0.01 1 58 12 12 ALA HA H 4.98 0.01 1 59 12 12 ALA HB H 1.35 0.01 1 60 12 12 ALA N N 120.8 0.2 1 61 13 13 THR H H 8.06 0.01 1 62 13 13 THR HA H 4.66 0.01 1 63 13 13 THR HB H 4.05 0.01 1 64 13 13 THR HG2 H 1.25 0.01 1 65 13 13 THR N N 110.1 0.2 1 66 14 14 LEU H H 9.27 0.01 1 67 14 14 LEU HA H 4.08 0.01 1 68 14 14 LEU HB2 H 1.92 0.01 2 69 14 14 LEU HD1 H 0.73 0.01 2 70 14 14 LEU N N 126.3 0.2 1 71 15 15 ILE H H 8.51 0.01 1 72 15 15 ILE HA H 4.31 0.01 1 73 15 15 ILE HB H 1.32 0.01 1 74 15 15 ILE HD1 H 0.89 0.01 1 75 15 15 ILE N N 126.1 0.2 1 76 16 16 LYS H H 8.09 0.01 1 77 16 16 LYS HA H 4.36 0.01 1 78 16 16 LYS N N 115.5 0.2 1 79 17 17 ALA H H 9.61 0.01 1 80 17 17 ALA HA H 4.51 0.01 1 81 17 17 ALA HB H 1.37 0.01 1 82 17 17 ALA N N 131 0.2 1 83 18 18 ILE H H 8.02 0.01 1 84 18 18 ILE HA H 3.94 0.01 1 85 18 18 ILE HB H 1.54 0.01 1 86 18 18 ILE HG13 H 1.41 0.01 2 87 18 18 ILE HG2 H 0.8 0.01 1 88 18 18 ILE N N 125.6 0.2 1 89 19 19 ASP H H 8.3 0.01 1 90 19 19 ASP HA H 4.5 0.01 1 91 19 19 ASP HB2 H 2.95 0.01 1 92 19 19 ASP HB3 H 2.95 0.01 1 93 19 19 ASP N N 119.1 0.2 1 94 20 20 GLY H H 8.63 0.01 1 95 20 20 GLY HA2 H 3.5 0.01 2 96 20 20 GLY HA3 H 3.72 0.01 2 97 20 20 GLY N N 104.3 0.2 1 98 21 21 ASP H H 8.04 0.01 1 99 21 21 ASP HA H 4.87 0.01 1 100 21 21 ASP HB2 H 2.31 0.01 2 101 21 21 ASP N N 113.5 0.2 1 102 22 22 THR H H 7.54 0.01 1 103 22 22 THR HA H 5.39 0.01 1 104 22 22 THR HB H 3.71 0.01 1 105 22 22 THR HG2 H 1.02 0.01 1 106 22 22 THR N N 116.5 0.2 1 107 23 23 VAL H H 8.96 0.01 1 108 23 23 VAL HA H 4.59 0.01 1 109 23 23 VAL HB H 1.85 0.01 1 110 23 23 VAL HG1 H 0.8 0.01 2 111 23 23 VAL N N 121.2 0.2 1 112 24 24 LYS H H 9.34 0.01 1 113 24 24 LYS HA H 5.38 0.01 1 114 24 24 LYS HG2 H 1.36 0.01 1 115 24 24 LYS HG3 H 1.36 0.01 1 116 24 24 LYS HE2 H 2.77 0.01 1 117 24 24 LYS HE3 H 2.77 0.01 1 118 24 24 LYS N N 127.9 0.2 1 119 25 25 LEU H H 9.46 0.01 1 120 25 25 LEU HA H 5.18 0.01 1 121 25 25 LEU HB2 H 1.47 0.01 2 122 25 25 LEU HB3 H 1.61 0.01 2 123 25 25 LEU HD1 H 0.8 0.01 2 124 25 25 LEU HD2 H 0.33 0.01 2 125 25 25 LEU N N 127.9 0.2 1 126 26 26 MET H H 9.56 0.01 1 127 26 26 MET HA H 4.81 0.01 1 128 26 26 MET HB2 H 2.29 0.01 2 129 26 26 MET HB3 H 1.71 0.01 2 130 26 26 MET HG2 H 2.49 0.01 2 131 26 26 MET HG3 H 2.11 0.01 2 132 26 26 MET N N 122.7 0.2 1 133 27 27 TYR H H 9.11 0.01 1 134 27 27 TYR HA H 4.95 0.01 1 135 27 27 TYR HB2 H 3.16 0.01 2 136 27 27 TYR HB3 H 2.86 0.01 2 137 27 27 TYR HD1 H 7.27 0.01 1 138 27 27 TYR HD2 H 7.27 0.01 1 139 27 27 TYR HE1 H 6.87 0.01 1 140 27 27 TYR HE2 H 6.87 0.01 1 141 27 27 TYR N N 130.9 0.2 1 142 28 28 LYS H H 9.36 0.01 1 143 28 28 LYS HA H 3.56 0.01 1 144 28 28 LYS HB2 H 1.72 0.01 2 145 28 28 LYS HB3 H 1.47 0.01 2 146 28 28 LYS HG2 H 0.43 0.01 2 147 28 28 LYS HG3 H 0.8 0.01 2 148 28 28 LYS N N 127.9 0.2 1 149 29 29 GLY H H 8.48 0.01 1 150 29 29 GLY HA2 H 3.53 0.01 2 151 29 29 GLY HA3 H 4.07 0.01 2 152 29 29 GLY N N 103.1 0.2 1 153 30 30 GLN H H 7.87 0.01 1 154 30 30 GLN HA H 4.99 0.01 1 155 30 30 GLN HB2 H 2.11 0.01 1 156 30 30 GLN HB3 H 2.11 0.01 1 157 30 30 GLN HG2 H 2.35 0.01 1 158 30 30 GLN HG3 H 2.35 0.01 1 159 30 30 GLN N N 119.9 0.2 1 160 31 31 PRO HA H 4.85 0.01 1 161 31 31 PRO HB3 H 1.94 0.01 2 162 31 31 PRO HD2 H 3.76 0.01 1 163 32 32 MET H H 9.55 0.01 1 164 32 32 MET HA H 4.59 0.01 1 165 32 32 MET HB3 H 1.66 0.01 2 166 32 32 MET N N 126.5 0.2 1 167 33 33 THR H H 8.7 0.01 1 168 33 33 THR HA H 4.62 0.01 1 169 33 33 THR HB H 3.84 0.01 1 170 33 33 THR HG2 H 0.94 0.01 1 171 33 33 THR N N 122.2 0.2 1 172 34 34 PHE H H 9.19 0.01 1 173 34 34 PHE HA H 5 0.01 1 174 34 34 PHE HB2 H 2.61 0.01 1 175 34 34 PHE HB3 H 2.61 0.01 1 176 34 34 PHE HD1 H 6.85 0.01 1 177 34 34 PHE HD2 H 6.85 0.01 1 178 34 34 PHE N N 125.5 0.2 1 179 35 35 ARG H H 9.12 0.01 1 180 35 35 ARG HA H 5.4 0.01 1 181 35 35 ARG HB2 H 1.79 0.01 2 182 35 35 ARG HB3 H 1.52 0.01 2 183 35 35 ARG N N 122.2 0.2 1 184 36 36 LEU H H 8.6 0.01 1 185 36 36 LEU HA H 4.32 0.01 1 186 36 36 LEU HD1 H 0.78 0.01 2 187 36 36 LEU N N 129.7 0.2 1 188 37 37 LEU H H 7.83 0.01 1 189 37 37 LEU HA H 4.11 0.01 1 190 37 37 LEU N N 126.2 0.2 1 191 38 38 LEU H H 8.56 0.01 1 192 38 38 LEU HA H 4.56 0.01 1 193 38 38 LEU N N 124.7 0.2 1 194 39 39 VAL H H 7.8 0.01 1 195 39 39 VAL HA H 4.3 0.01 1 196 39 39 VAL HB H 2.11 0.01 1 197 39 39 VAL HG1 H 0.9 0.01 2 198 39 39 VAL N N 119.9 0.2 1 199 40 40 ASP H H 8.47 0.01 1 200 40 40 ASP HA H 4.71 0.01 1 201 40 40 ASP HB2 H 2.67 0.01 2 202 40 40 ASP HB3 H 2.57 0.01 2 203 40 40 ASP N N 123.5 0.2 1 204 41 41 THR H H 8.11 0.01 1 205 41 41 THR HA H 4.69 0.01 1 206 41 41 THR HB H 4.33 0.01 1 207 41 41 THR HG2 H 1.19 0.01 1 208 41 41 THR N N 115.1 0.2 1 209 42 42 PRO HA H 4.35 0.01 1 210 42 42 PRO HD2 H 3.77 0.01 1 211 43 43 GLU H H 8.46 0.01 1 212 43 43 GLU HA H 4.21 0.01 1 213 43 43 GLU HB2 H 1.95 0.01 2 214 43 43 GLU HB3 H 2.06 0.01 2 215 43 43 GLU HG2 H 2.27 0.01 2 216 43 43 GLU N N 118.2 0.2 1 217 44 44 THR H H 7.86 0.01 1 218 44 44 THR HA H 4.24 0.01 1 219 44 44 THR HG2 H 1.14 0.01 1 220 44 44 THR N N 115 0.2 1 221 45 45 LYS H H 8.22 0.01 1 222 45 45 LYS HA H 4.23 0.01 1 223 45 45 LYS HB2 H 1.68 0.01 2 224 45 45 LYS HG2 H 1.36 0.01 2 225 45 45 LYS N N 123.7 0.2 1 226 46 46 HIS H H 8.33 0.01 1 227 46 46 HIS HA H 4.94 0.01 1 228 46 46 HIS HB2 H 3.18 0.01 2 229 46 46 HIS HB3 H 3.05 0.01 2 230 46 46 HIS N N 120 0.2 1 231 47 47 PRO HA H 4.41 0.01 1 232 47 47 PRO HB3 H 2.26 0.01 2 233 47 47 PRO HD2 H 3.67 0.01 1 234 47 47 PRO HD3 H 3.56 0.01 1 235 48 48 LYS H H 8.61 0.01 1 236 48 48 LYS HA H 4.29 0.01 1 237 48 48 LYS HB2 H 1.77 0.01 2 238 48 48 LYS HG2 H 1.45 0.01 2 239 48 48 LYS N N 122.4 0.2 1 240 49 49 LYS H H 8.39 0.01 1 241 49 49 LYS HA H 4.3 0.01 1 242 49 49 LYS HB2 H 1.75 0.01 2 243 49 49 LYS HG2 H 1.43 0.01 2 244 49 49 LYS N N 122.6 0.2 1 245 50 50 GLY H H 8.55 0.01 1 246 50 50 GLY HA2 H 3.93 0.01 2 247 50 50 GLY N N 111 0.2 1 248 51 51 VAL H H 8.01 0.01 1 249 51 51 VAL HA H 4.09 0.01 1 250 51 51 VAL HB H 2.09 0.01 1 251 51 51 VAL HG1 H 0.89 0.01 2 252 51 51 VAL HG2 H 0.85 0.01 2 253 51 51 VAL N N 119.5 0.2 1 254 52 52 GLU H H 8.56 0.01 1 255 52 52 GLU HA H 4.2 0.01 1 256 52 52 GLU HB2 H 1.87 0.01 2 257 52 52 GLU HG2 H 2.22 0.01 1 258 52 52 GLU HG3 H 2.22 0.01 1 259 52 52 GLU N N 124.7 0.2 1 260 53 53 LYS H H 8.17 0.01 1 261 53 53 LYS HA H 4.18 0.01 1 262 53 53 LYS HB2 H 1.58 0.01 1 263 53 53 LYS HB3 H 1.58 0.01 1 264 53 53 LYS HG2 H 1.18 0.01 1 265 53 53 LYS HG3 H 1.18 0.01 1 266 53 53 LYS N N 122 0.2 1 267 54 54 TYR H H 8.21 0.01 1 268 54 54 TYR HA H 4.64 0.01 1 269 54 54 TYR HB2 H 3.14 0.01 2 270 54 54 TYR HB3 H 2.89 0.01 2 271 54 54 TYR HD1 H 7.05 0.01 1 272 54 54 TYR HD2 H 7.05 0.01 1 273 54 54 TYR N N 119.9 0.2 1 274 55 55 GLY H H 8.25 0.01 1 275 55 55 GLY HA2 H 4.08 0.01 2 276 55 55 GLY N N 110.8 0.2 1 277 56 56 PRO HA H 4.41 0.01 1 278 56 56 PRO HD2 H 3.85 0.01 1 279 56 56 PRO HD3 H 3.71 0.01 1 280 57 57 GLU H H 8.96 0.01 1 281 57 57 GLU HA H 4.19 0.01 1 282 57 57 GLU HB2 H 2.07 0.01 1 283 57 57 GLU HB3 H 2.06 0.01 1 284 57 57 GLU HG2 H 2.38 0.01 1 285 57 57 GLU HG3 H 2.38 0.01 1 286 57 57 GLU N N 120.5 0.2 1 287 58 58 ALA H H 8.4 0.01 1 288 58 58 ALA HA H 4.18 0.01 1 289 58 58 ALA HB H 1.55 0.01 1 290 58 58 ALA N N 122 0.2 1 291 59 59 SER H H 8.14 0.01 1 292 59 59 SER HA H 3.72 0.01 1 293 59 59 SER HB2 H 4.03 0.01 2 294 59 59 SER HB3 H 3.93 0.01 2 295 59 59 SER N N 113.2 0.2 1 296 60 60 ALA H H 7.95 0.01 1 297 60 60 ALA HA H 4.03 0.01 1 298 60 60 ALA HB H 1.46 0.01 1 299 60 60 ALA N N 123.2 0.2 1 300 61 61 PHE H H 8 0.01 1 301 61 61 PHE HA H 4.34 0.01 1 302 61 61 PHE HB2 H 3.16 0.01 1 303 61 61 PHE HB3 H 3.16 0.01 1 304 61 61 PHE HD1 H 7.16 0.01 1 305 61 61 PHE HD2 H 7.16 0.01 1 306 61 61 PHE N N 121.3 0.2 1 307 62 62 THR H H 8.75 0.01 1 308 62 62 THR HA H 3.49 0.01 1 309 62 62 THR HB H 4.05 0.01 1 310 62 62 THR HG2 H 1.03 0.01 1 311 62 62 THR N N 120 0.2 1 312 63 63 LYS H H 7.75 0.01 1 313 63 63 LYS HA H 3.54 0.01 1 314 63 63 LYS HB2 H 1.75 0.01 1 315 63 63 LYS HB3 H 1.75 0.01 1 316 63 63 LYS HD2 H 1.58 0.01 1 317 63 63 LYS HD3 H 1.58 0.01 1 318 63 63 LYS HE2 H 2.97 0.01 1 319 63 63 LYS HE3 H 2.97 0.01 1 320 63 63 LYS N N 120.4 0.2 1 321 64 64 LYS H H 7.66 0.01 1 322 64 64 LYS HA H 3.91 0.01 1 323 64 64 LYS HB2 H 1.72 0.01 1 324 64 64 LYS HB3 H 1.72 0.01 1 325 64 64 LYS HG2 H 1.39 0.01 1 326 64 64 LYS HG3 H 1.39 0.01 1 327 64 64 LYS N N 117.7 0.2 1 328 65 65 MET H H 7.72 0.01 1 329 65 65 MET HA H 3.89 0.01 1 330 65 65 MET HG2 H 2.41 0.01 1 331 65 65 MET HG3 H 2.41 0.01 1 332 65 65 MET N N 117.3 0.2 1 333 66 66 VAL H H 8.13 0.01 1 334 66 66 VAL HA H 4.07 0.01 1 335 66 66 VAL HB H 2.06 0.01 1 336 66 66 VAL HG1 H 1.13 0.01 2 337 66 66 VAL HG2 H 0.88 0.01 2 338 66 66 VAL N N 109.5 0.2 1 339 67 67 GLU H H 8.64 0.01 1 340 67 67 GLU HA H 3.89 0.01 1 341 67 67 GLU N N 120.8 0.2 1 342 68 68 ASN H H 7.37 0.01 1 343 68 68 ASN HA H 4.62 0.01 1 344 68 68 ASN HB2 H 2.76 0.01 2 345 68 68 ASN N N 113.9 0.2 1 346 69 69 ALA H H 6.74 0.01 1 347 69 69 ALA HA H 4.44 0.01 1 348 69 69 ALA HB H 1.32 0.01 1 349 69 69 ALA N N 122.2 0.2 1 350 70 70 LYS H H 10.14 0.01 1 351 70 70 LYS HA H 4.31 0.01 1 352 70 70 LYS HB2 H 1.93 0.01 2 353 70 70 LYS HB3 H 2.04 0.01 2 354 70 70 LYS HG2 H 1.52 0.01 2 355 70 70 LYS HG3 H 1.64 0.01 2 356 70 70 LYS N N 126.1 0.2 1 357 71 71 LYS H H 8.97 0.01 1 358 71 71 LYS HA H 4.62 0.01 1 359 71 71 LYS HB2 H 1.84 0.01 2 360 71 71 LYS HB3 H 1.69 0.01 2 361 71 71 LYS N N 122.3 0.2 1 362 72 72 ILE H H 8.98 0.01 1 363 72 72 ILE HA H 5.3 0.01 1 364 72 72 ILE HB H 1.91 0.01 1 365 72 72 ILE HG12 H 1.17 0.01 2 366 72 72 ILE HG13 H 1.47 0.01 2 367 72 72 ILE HG2 H 0.71 0.01 1 368 72 72 ILE HD1 H 0.88 0.01 1 369 72 72 ILE N N 129.3 0.2 1 370 73 73 GLU H H 8.79 0.01 1 371 73 73 GLU HA H 5.22 0.01 1 372 73 73 GLU HG2 H 1.93 0.01 1 373 73 73 GLU HG3 H 1.93 0.01 1 374 73 73 GLU N N 124 0.2 1 375 74 74 VAL H H 9.6 0.01 1 376 74 74 VAL HA H 4.96 0.01 1 377 74 74 VAL HB H 1.36 0.01 1 378 74 74 VAL HG1 H 0.41 0.01 2 379 74 74 VAL HG2 H 0.2 0.01 2 380 74 74 VAL N N 119.1 0.2 1 381 75 75 GLU H H 8.92 0.01 1 382 75 75 GLU HA H 4.94 0.01 1 383 75 75 GLU HB2 H 2.29 0.01 2 384 75 75 GLU HB3 H 2.05 0.01 2 385 75 75 GLU N N 127.3 0.2 1 386 76 76 PHE H H 8.91 0.01 1 387 76 76 PHE HA H 4.75 0.01 1 388 76 76 PHE HB2 H 3.29 0.01 2 389 76 76 PHE HB3 H 2.89 0.01 2 390 76 76 PHE HD1 H 7.36 0.01 1 391 76 76 PHE HD2 H 7.36 0.01 1 392 76 76 PHE HE1 H 7.08 0.01 1 393 76 76 PHE HE2 H 7.08 0.01 1 394 76 76 PHE N N 125.7 0.2 1 395 77 77 ASP H H 8.65 0.01 1 396 77 77 ASP HA H 4.71 0.01 1 397 77 77 ASP HB3 H 2.54 0.01 2 398 77 77 ASP N N 121.1 0.2 1 399 78 78 LYS H H 8.69 0.01 1 400 78 78 LYS HA H 4.09 0.01 1 401 78 78 LYS HB2 H 1.47 0.01 2 402 78 78 LYS HB3 H 1.86 0.01 2 403 78 78 LYS N N 125.4 0.2 1 404 79 79 GLY H H 8.4 0.01 1 405 79 79 GLY HA2 H 3.77 0.01 2 406 79 79 GLY HA3 H 4.09 0.01 2 407 79 79 GLY N N 108.5 0.2 1 408 80 80 GLN H H 7.98 0.01 1 409 80 80 GLN HA H 4.19 0.01 1 410 80 80 GLN HB2 H 2.08 0.01 2 411 80 80 GLN HB3 H 2.29 0.01 2 412 80 80 GLN N N 120 0.2 1 413 81 81 ARG H H 8.55 0.01 1 414 81 81 ARG HA H 4.41 0.01 1 415 81 81 ARG HB2 H 1.81 0.01 1 416 81 81 ARG HB3 H 1.81 0.01 1 417 81 81 ARG HG2 H 1.63 0.01 1 418 81 81 ARG HG3 H 1.63 0.01 1 419 81 81 ARG N N 122 0.2 1 420 82 82 THR H H 7.94 0.01 1 421 82 82 THR HA H 5.16 0.01 1 422 82 82 THR HB H 3.94 0.01 1 423 82 82 THR N N 110.6 0.2 1 424 83 83 ASP H H 8.64 0.01 1 425 83 83 ASP HA H 4.68 0.01 1 426 83 83 ASP HB2 H 2.64 0.01 2 427 83 83 ASP HB3 H 3.49 0.01 2 428 83 83 ASP N N 121.1 0.2 1 429 84 84 LYS H H 8.38 0.01 1 430 84 84 LYS HA H 4.01 0.01 1 431 84 84 LYS HB2 H 1.64 0.01 2 432 84 84 LYS HB3 H 1.47 0.01 2 433 84 84 LYS HG2 H 1 0.01 2 434 84 84 LYS HG3 H 0.54 0.01 2 435 84 84 LYS N N 117.7 0.2 1 436 85 85 TYR H H 7.98 0.01 1 437 85 85 TYR HA H 4.58 0.01 1 438 85 85 TYR HB2 H 3.34 0.01 2 439 85 85 TYR HB3 H 2.75 0.01 2 440 85 85 TYR HD1 H 7.07 0.01 1 441 85 85 TYR HD2 H 7.07 0.01 1 442 85 85 TYR HE1 H 6.81 0.01 1 443 85 85 TYR HE2 H 6.81 0.01 1 444 85 85 TYR N N 119.2 0.2 1 445 86 86 GLY H H 8.11 0.01 1 446 86 86 GLY HA2 H 3.66 0.01 2 447 86 86 GLY HA3 H 4.17 0.01 2 448 86 86 GLY N N 108.9 0.2 1 449 87 87 ARG H H 8.57 0.01 1 450 87 87 ARG HA H 4.39 0.01 1 451 87 87 ARG N N 122.2 0.2 1 452 88 88 GLY H H 8.64 0.01 1 453 88 88 GLY HA2 H 3.23 0.01 2 454 88 88 GLY HA3 H 4.26 0.01 2 455 88 88 GLY N N 110.2 0.2 1 456 89 89 LEU H H 8.24 0.01 1 457 89 89 LEU HA H 5.11 0.01 1 458 89 89 LEU N N 125.9 0.2 1 459 90 90 ALA HA H 4.82 0.01 1 460 90 90 ALA HB H 0.84 0.01 1 461 91 91 TYR H H 8.88 0.01 1 462 91 91 TYR HA H 4.51 0.01 1 463 91 91 TYR HB2 H 3.05 0.01 2 464 91 91 TYR HB3 H 2.71 0.01 2 465 91 91 TYR N N 121.7 0.2 1 466 92 92 ILE HA H 4.85 0.01 1 467 93 93 TYR H H 9.51 0.01 1 468 93 93 TYR HA H 5.02 0.01 1 469 93 93 TYR HB2 H 2.36 0.01 2 470 93 93 TYR HB3 H 2.84 0.01 2 471 93 93 TYR HD1 H 6.66 0.01 1 472 93 93 TYR HD2 H 6.66 0.01 1 473 93 93 TYR HE1 H 6.77 0.01 1 474 93 93 TYR HE2 H 6.77 0.01 1 475 93 93 TYR CA C 56.5 0.3 1 476 93 93 TYR N N 126.5 0.2 1 477 94 94 ALA H H 9.32 0.01 1 478 94 94 ALA HA H 4.95 0.01 1 479 94 94 ALA HB H 1.12 0.01 1 480 94 94 ALA CA C 49.8 0.3 1 481 94 94 ALA N N 126.9 0.2 1 482 95 95 ASP H H 9.76 0.01 1 483 95 95 ASP HA H 4.38 0.01 1 484 95 95 ASP HB2 H 2.9 0.01 2 485 95 95 ASP HB3 H 2.73 0.01 2 486 95 95 ASP CA C 56.5 0.3 1 487 95 95 ASP N N 127.9 0.2 1 488 96 96 GLY H H 9.41 0.01 1 489 96 96 GLY HA2 H 3.63 0.01 2 490 96 96 GLY HA3 H 4.22 0.01 2 491 96 96 GLY CA C 45.3 0.3 1 492 96 96 GLY N N 103.8 0.2 1 493 97 97 LYS H H 7.86 0.01 1 494 97 97 LYS HA H 4.63 0.01 1 495 97 97 LYS HB2 H 1.87 0.01 1 496 97 97 LYS HB3 H 1.87 0.01 1 497 97 97 LYS HG2 H 1.45 0.01 2 498 97 97 LYS HE2 H 3.04 0.01 1 499 97 97 LYS HE3 H 3.04 0.01 1 500 97 97 LYS CA C 54.4 0.3 1 501 97 97 LYS N N 121.9 0.2 1 502 99 99 VAL HA H 3.77 0.01 1 503 99 99 VAL HG2 H 0.93 0.01 2 504 101 101 GLU HA H 4.02 0.01 1 505 101 101 GLU HB2 H 2.12 0.01 1 506 101 101 GLU HB3 H 2.12 0.01 1 507 102 102 ALA H H 7.61 0.01 1 508 102 102 ALA HA H 4.13 0.01 1 509 102 102 ALA HB H 1.68 0.01 1 510 102 102 ALA N N 123.4 0.2 1 511 103 103 LEU H H 8.16 0.01 1 512 103 103 LEU HA H 3.48 0.01 1 513 103 103 LEU HG H 1.49 0.01 1 514 103 103 LEU HD2 H 0.8 0.01 2 515 103 103 LEU N N 118.4 0.2 1 516 104 104 VAL H H 7.09 0.01 1 517 104 104 VAL HA H 3.82 0.01 1 518 104 104 VAL HB H 2.16 0.01 1 519 104 104 VAL HG2 H 1.05 0.01 2 520 104 104 VAL N N 117.7 0.2 1 521 106 106 GLN H H 7.72 0.01 1 522 106 106 GLN HA H 4.07 0.01 1 523 106 106 GLN HB2 H 1.71 0.01 2 524 106 106 GLN HB3 H 1.88 0.01 2 525 106 106 GLN HG2 H 2.16 0.01 1 526 106 106 GLN HG3 H 2.16 0.01 1 527 106 106 GLN CA C 55.5 0.3 1 528 106 106 GLN N N 116.5 0.2 1 529 107 107 GLY H H 7.87 0.01 1 530 107 107 GLY HA2 H 3.85 0.01 2 531 107 107 GLY CA C 45.8 0.3 1 532 107 107 GLY N N 107.6 0.2 1 533 108 108 LEU H H 7.55 0.01 1 534 108 108 LEU HA H 4.27 0.01 1 535 108 108 LEU HB2 H 1.52 0.01 1 536 108 108 LEU HB3 H 1.52 0.01 1 537 108 108 LEU HD1 H 0.67 0.01 2 538 108 108 LEU HD2 H 0.58 0.01 2 539 108 108 LEU CA C 54.4 0.3 1 540 108 108 LEU N N 118.5 0.2 1 541 109 109 ALA H H 7.69 0.01 1 542 109 109 ALA HA H 4.32 0.01 1 543 109 109 ALA HB H 1.18 0.01 1 544 109 109 ALA CA C 51.5 0.3 1 545 109 109 ALA N N 122.8 0.2 1 546 110 110 LYS H H 7.78 0.01 1 547 110 110 LYS HA H 4.09 0.01 1 548 110 110 LYS HB2 H 1.78 0.01 2 549 110 110 LYS HB3 H 1.67 0.01 2 550 110 110 LYS HG2 H 1.32 0.01 1 551 110 110 LYS HG3 H 1.32 0.01 1 552 110 110 LYS CA C 57.5 0.3 1 553 110 110 LYS N N 125.6 0.2 1 stop_ save_