data_6907 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for V66W110 fragment of Staphylococcal Nuclease ; _BMRB_accession_number 6907 _BMRB_flat_file_name bmr6907.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" 431 "15N chemical shifts" 91 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 'V66W110 fragment of staphylococcal nuclease' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'V66W110 fragment of staphylococcal nuclease' $V66W110_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_V66W110_fragment_of_staphylococcal_nuclease _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'V66W110 fragment of staphylococcal nuclease' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMWENAKKIEVEFDKGQ 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 TRP 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 98.18 99.09 2.10e-70 BMRB 15357 "SNase complex -subdomain" 100.00 156 99.09 99.09 6.92e-71 BMRB 1581 "micrococcal nuclease" 95.45 156 98.10 99.05 6.81e-67 BMRB 1582 "micrococcal nuclease" 95.45 156 97.14 99.05 2.28e-66 BMRB 16585 SNase140 100.00 140 99.09 99.09 5.44e-71 BMRB 1704 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 17718 Staphylococcal_nuclease 100.00 149 99.09 99.09 3.39e-71 BMRB 18013 SNase_PHS 100.00 149 99.09 99.09 3.57e-71 BMRB 1874 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 1875 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 1876 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 1877 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 1878 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 18788 staph_nuc_E43S 100.00 149 98.18 98.18 1.89e-70 BMRB 188 "micrococcal nuclease" 100.00 156 98.18 99.09 2.10e-70 BMRB 189 "micrococcal nuclease" 100.00 156 98.18 99.09 2.10e-70 BMRB 2784 "micrococcal nuclease" 100.00 156 98.18 99.09 2.10e-70 BMRB 2785 "micrococcal nuclease" 100.00 156 98.18 99.09 2.10e-70 BMRB 4010 SNOB 93.64 103 98.06 98.06 4.11e-65 BMRB 4052 staph-nucl-H124L 100.00 149 99.09 99.09 3.39e-71 BMRB 4053 staph-nucl-H124L 100.00 149 99.09 99.09 3.39e-71 BMRB 4905 Snase 100.00 110 98.18 98.18 8.96e-70 BMRB 494 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 495 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 496 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 497 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 530 "micrococcal nuclease" 100.00 143 99.09 99.09 3.96e-71 BMRB 5536 G88W110_Snase 100.00 110 98.18 98.18 8.96e-70 BMRB 6250 G88W121 100.00 121 98.18 98.18 1.35e-69 BMRB 6251 V66W121 100.00 121 100.00 100.00 6.82e-73 BMRB 644 "micrococcal nuclease" 100.00 156 98.18 99.09 2.10e-70 BMRB 6908 SNase110_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 98.18 98.18 3.16e-70 PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N- Butane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 98.18 98.18 3.16e-70 PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2- Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 98.18 98.18 3.16e-70 PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" 100.00 149 98.18 98.18 3.16e-70 PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" 100.00 149 98.18 98.18 3.16e-70 PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" 100.00 149 98.18 98.18 3.16e-70 PDB 1ENA "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 94.55 135 98.08 99.04 1.89e-66 PDB 1ENC "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 100.00 149 98.18 99.09 1.81e-70 PDB 1EQV "Simplification Of A Protein Loop In Staphylococcal Nuclease" 95.45 136 99.05 99.05 4.70e-68 PDB 1EY0 "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" 100.00 149 99.09 99.09 3.86e-71 PDB 1EY4 "Structure Of S. Nuclease Stabilizing Mutant S59a" 100.00 149 98.18 99.09 1.49e-70 PDB 1EY5 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 98.18 98.18 1.94e-70 PDB 1EY6 "Structure Of S. Nuclease Stabilizing Mutant T41i" 100.00 149 98.18 98.18 2.80e-70 PDB 1EY7 "Structure Of S. Nuclease Stabilizing Mutant S128a" 100.00 149 99.09 99.09 4.75e-71 PDB 1EY8 "Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" 100.00 149 99.09 99.09 3.57e-71 PDB 1EY9 "Structure Of S. Nuclease Stabilizing Quadruple Mutant T41iP117GH124LS128A" 100.00 149 98.18 98.18 2.28e-70 PDB 1EYA "Structure Of S. Nuclease Stabilizing Quintuple Mutant T33vT41IP117GH124LS128A" 100.00 149 97.27 97.27 1.08e-69 PDB 1EYC "Structure Of S. Nuclease Stabilizing Quintuple Mutant T41iS59AP117GH124LS128A" 100.00 149 97.27 98.18 7.73e-70 PDB 1EYD "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" 100.00 149 99.09 99.09 3.86e-71 PDB 1EZ8 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 98.18 98.18 1.94e-70 PDB 1F2M "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 99.09 99.09 3.00e-71 PDB 1F2Y "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 99.09 99.09 2.39e-71 PDB 1F2Z "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 99.09 99.09 2.39e-71 PDB 1JOK "Averaged Structure For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 99.09 99.09 3.39e-71 PDB 1JOO "Averaged Structure For Unligated Staphylococcal Nuclease- H124l" 100.00 149 99.09 99.09 3.39e-71 PDB 1JOQ "Ensemble Structures For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 99.09 99.09 3.39e-71 PDB 1JOR "Ensemble Structures For Unligated Staphylococcal Nuclease- H124l" 100.00 149 99.09 99.09 3.39e-71 PDB 1KAA "Stress And Strain In Staphylococcal Nuclease" 95.45 136 99.05 99.05 1.08e-67 PDB 1KAB "Stress And Strain In Staphylococcal Nuclease" 95.45 136 99.05 99.05 1.63e-67 PDB 1KDA "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 99.09 99.09 4.90e-71 PDB 1KDB "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 99.09 99.09 3.77e-71 PDB 1KDC "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 99.09 99.09 3.50e-71 PDB 1NSN "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" 100.00 149 99.09 99.09 3.86e-71 PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 100.00 149 98.18 98.18 1.52e-70 PDB 1RKN "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" 100.00 110 98.18 98.18 8.96e-70 PDB 1SNC "The Crystal Structure Of The Ternary Complex Of Staphylococcal Nuclease, Ca2+, And The Inhibitor PdTp, Refined At 1.65 Angstrom" 100.00 149 99.09 99.09 3.86e-71 PDB 1SND "Staphylococcal Nuclease Dimer Containing A Deletion Of Residues 114- 119 Complexed With Calcium Chloride And The Competitive In" 100.00 143 99.09 99.09 2.76e-71 PDB 1SNM "Active Site Mutant Glu-43 (Right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" 100.00 149 98.18 99.09 1.43e-70 PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 100.00 149 99.09 99.09 3.39e-71 PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 100.00 149 99.09 99.09 3.24e-71 PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 100.00 149 98.18 98.18 6.49e-70 PDB 1STA "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 101.82 151 97.32 97.32 5.08e-69 PDB 1STB "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 100.91 150 98.20 98.20 2.59e-69 PDB 1STG "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 99.09 99.09 3.86e-71 PDB 1STH "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 99.09 99.09 3.86e-71 PDB 1STN "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" 100.00 149 99.09 99.09 3.86e-71 PDB 1STY "The Alpha Aneurism: A Structural Motif Revealed In An Insertion Mutant Of Staphylococcal Nuclease" 100.00 150 99.09 99.09 3.94e-71 PDB 1SYC "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 99.09 99.09 2.78e-71 PDB 1SYD "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 99.09 99.09 2.78e-71 PDB 1SYE "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 99.09 99.09 2.55e-71 PDB 1SYF "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 99.09 99.09 2.55e-71 PDB 1SYG "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 99.09 99.09 2.49e-71 PDB 1U9R "Crystal Structure Of Staphylococcal Nuclease Mutant V66eP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 99.09 99.09 3.65e-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 98.08 99.04 1.89e-66 PDB 2EXZ "Crystal Structure Of Staphylococcal Nuclease Mutant T22c" 100.00 149 98.18 98.18 2.18e-70 PDB 2EY1 "Crystal Structure Of Staphylococcal Nuclease Mutant T22v" 100.00 149 98.18 98.18 1.94e-70 PDB 2EY2 "Crystal Structure Of Staphylococcal Nuclease Mutant T41c" 100.00 149 98.18 98.18 2.18e-70 PDB 2EY5 "Crystal Structure Of Staphylococcal Nuclease Mutant T41s" 100.00 149 98.18 99.09 1.04e-70 PDB 2EY6 "Crystal Structure Of Staphylococcal Nuclease Mutant T41v" 100.00 149 98.18 98.18 1.94e-70 PDB 2EYF "Crystal Structure Of Staphylococcal Nuclease Mutant T44v" 100.00 149 98.18 98.18 1.94e-70 PDB 2EYH "Crystal Structure Of Staphylococcal Nuclease Mutant T62s" 100.00 149 98.18 99.09 1.04e-70 PDB 2EYJ "Crystal Structure Of Staphylococcal Nuclease Mutant T62v" 100.00 149 98.18 98.18 1.94e-70 PDB 2EYL "Crystal Structure Of Staphylococcal Nuclease Mutant T82s" 100.00 149 98.18 99.09 1.04e-70 PDB 2EYM "Crystal Structure Of Staphylococcal Nuclease Mutant T120c" 100.00 149 99.09 99.09 5.18e-71 PDB 2EYO "Crystal Structure Of Staphylococcal Nuclease Mutant T120s" 100.00 149 99.09 99.09 3.65e-71 PDB 2EYP "Crystal Structure Of Staphylococcal Nuclease Mutant T120v" 100.00 149 99.09 99.09 3.90e-71 PDB 2F0D "Crystal Structure Of Staphylococcal Nuclease Mutant I92v" 100.00 149 98.18 99.09 7.75e-71 PDB 2F0E "Crystal Structure Of Staphylococcal Nuclease Mutant V23l" 100.00 149 98.18 99.09 1.43e-70 PDB 2F0F "Crystal Structure Of Staphylococcal Nuclease Mutant L25i" 100.00 149 98.18 99.09 9.64e-71 PDB 2F0G "Crystal Structure Of Staphylococcal Nuclease Mutant V66i" 100.00 149 99.09 99.09 3.82e-71 PDB 2F0H "Crystal Structure Of Staphylococcal Nuclease Mutant V66l" 100.00 149 99.09 99.09 2.94e-71 PDB 2F0I "Crystal Structure Of Staphylococcal Nuclease Mutant I72l" 100.00 149 98.18 99.09 1.10e-70 PDB 2F0J "Crystal Structure Of Staphylococcal Nuclease Mutant I72v" 100.00 149 98.18 99.09 7.75e-71 PDB 2F0K "Crystal Structure Of Staphylococcal Nuclease Mutant V23iL25I" 100.00 149 97.27 99.09 1.31e-70 PDB 2F0L "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72L" 100.00 149 97.27 99.09 3.81e-70 PDB 2F0M "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72V" 100.00 149 97.27 99.09 2.30e-70 PDB 2F0N "Crystal Structure Of Staphylococcal Nuclease Mutant L25iI72L" 100.00 149 97.27 99.09 2.41e-70 PDB 2F0O "Crystal Structure Of Staphylococcal Nuclease Mutant V66iI72V" 100.00 149 98.18 99.09 6.03e-71 PDB 2F0P "Crystal Structure Of Staphylococcal Nuclease Mutant V66iV99I" 100.00 149 98.18 99.09 5.97e-71 PDB 2F0Q "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92L" 100.00 149 98.18 99.09 7.67e-71 PDB 2F0S "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92V" 100.00 149 98.18 99.09 4.75e-71 PDB 2F0T "Crystal Structure Of Staphylococcal Nuclease Mutant V66lV99I" 100.00 149 98.18 99.09 4.59e-71 PDB 2F0V "Crystal Structure Of Staphylococcal Nuclease Mutant V23lV66LI72L" 100.00 149 97.27 99.09 2.38e-70 PDB 2F3V "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" 100.00 110 100.00 100.00 4.98e-73 PDB 2F3W "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" 100.00 110 99.09 99.09 2.53e-71 PDB 2KHS "Solution Structure Of Snase121:snase(111-143) Complex" 100.00 121 99.09 99.09 3.42e-71 PDB 2KQ3 "Solution Structure Of Snase140" 100.00 140 99.09 99.09 5.44e-71 PDB 2LKV "Staphylococcal Nuclease Phs Variant" 100.00 149 99.09 99.09 3.57e-71 PDB 2M00 "Solution Structure Of Staphylococcal Nuclease E43s Mutant In The Presence Of Ssdna And Cd2+" 100.00 149 98.18 98.18 1.89e-70 PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" 100.00 149 98.18 98.18 3.16e-70 PDB 2OXP "Crystal Structure Of Staphylococcal Nuclease Mutant V66dP117GH124LS128A" 100.00 149 99.09 99.09 5.53e-71 PDB 2PW5 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 99.09 100.00 7.36e-72 PDB 2PW7 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT 100K" 100.00 149 99.09 100.00 7.36e-72 PDB 2PYK "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 99.09 99.09 2.72e-71 PDB 2PZT "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT 100 K" 100.00 149 99.09 99.09 2.72e-71 PDB 2PZU "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT CRYOGENIC TEMPERATURE" 100.00 149 99.09 99.09 3.73e-71 PDB 2PZW "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 99.09 99.09 3.73e-71 PDB 2RKS "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38k At Cryogenic Temperature" 100.00 149 98.18 98.18 4.02e-70 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 5.35e-71 PDB 2SNS "Staphylococcal Nuclease. Proposed Mechanism Of Action Based On Structure Of Enzyme-Thymidine 3(Prime),5(Prime)-Biphosphate-Calc" 100.00 149 98.18 99.09 1.17e-70 PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of Staphylococcal Nuclease, Nmr, 10 Structures" 93.64 103 98.06 98.06 4.11e-65 PDB 3D6C "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38e At Cryogenic Temperature" 100.00 149 98.18 98.18 4.63e-70 PDB 3DMU "Crystal Structure Of Staphylococcal Nuclease Variant Phs T62k At Cryogenic Temperature" 100.00 149 98.18 98.18 2.66e-70 PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" 100.00 149 98.18 98.18 3.16e-70 PDB 4G57 "Staphylococcal Nuclease Double Mutant I72l, I92l" 94.55 135 97.12 99.04 3.45e-66 PDB 4H7B "Crystal Structure Of Staphylococcal Nuclease Mutant I72vV99L" 100.00 149 97.27 99.09 2.30e-70 PDB 4ID6 "Crystal Structure Of Staphylococcal Nuclease Mutant V23i/i72l" 100.00 149 97.27 99.09 1.89e-70 PDB 4K14 "Crystal Structure Of Staphylococcal Nuclease Mutant V66i/v99l" 95.45 136 98.10 99.05 3.85e-67 PDB 4K5X "Crystal Structure Of Staphylococcal Nuclease Variant V23m/l36f At Cryogenic Temperature" 100.00 149 97.27 98.18 5.45e-70 PDB 4K6D "Crystal Structure Of Staphylococcal Nuclease Variant V23m/t62f At Cryogenic Temperature" 100.00 149 97.27 98.18 1.81e-69 PDB 4K8I "Crystal Structure Of Staphylococcal Nuclease Mutant I92v/v99l" 94.55 135 97.12 99.04 2.68e-66 PDB 4K8J "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/v66i" 94.55 135 98.08 99.04 1.38e-66 PDB 4QB4 "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/l25v/v66l" 95.45 136 97.14 99.05 9.12e-67 PDB 4WOR "Staphylococcal Nuclease In Complex With Ca2+ And Thymidine-3'-5'- Diphosphate (pdtp) At Room Temperature" 100.00 149 99.09 99.09 3.86e-71 PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" 100.00 149 98.18 98.18 3.16e-70 DBJ BAB41979 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 98.18 98.18 6.58e-71 DBJ BAB56977 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 98.18 98.18 6.58e-71 DBJ BAB94634 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 99.09 99.09 2.17e-71 DBJ BAF67032 "thermonuclease precursor [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 228 99.09 99.09 2.17e-71 DBJ BAF77694 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu3]" 100.00 228 98.18 98.18 6.58e-71 EMBL CAA24594 "nuclease [Staphylococcus aureus]" 100.00 231 99.09 99.09 2.02e-71 EMBL CAG39855 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 228 99.09 99.09 1.75e-71 EMBL CAG42530 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 228 99.09 99.09 2.17e-71 EMBL CAI80436 "staphylococcal thermonuclease precursor [Staphylococcus aureus RF122]" 100.00 228 98.18 99.09 1.28e-70 EMBL CAQ49298 "thermonuclease (TNase) (Micrococcal nuclease)(Staphylococcal nuclease) [Staphylococcus aureus subsp. aureus ST398]" 100.00 228 99.09 99.09 1.89e-71 GB AAC14660 "deltaSP-Nuc [Cloning vector pFUN]" 100.00 155 99.09 99.09 6.63e-71 GB AAW36415 "thermonuclease precursor [Staphylococcus aureus subsp. aureus COL]" 100.00 228 99.09 99.09 2.17e-71 GB ABD22328 "thermonuclease precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 228 99.09 99.09 2.17e-71 GB ABD29945 "thermonuclease precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 228 99.09 99.09 2.17e-71 GB ABE02272 "nuclease [Staphylococcus aureus]" 100.00 227 98.18 98.18 1.16e-70 PRF 1109959A nuclease,staphylococcal 100.00 242 99.09 99.09 2.50e-71 PRF 710414A nuclease 100.00 149 99.09 99.09 3.86e-71 REF NP_371339 "nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 98.18 98.18 6.58e-71 REF NP_374001 "nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 98.18 98.18 6.58e-71 REF NP_645586 "nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 99.09 99.09 2.17e-71 REF WP_000141556 "thermonuclease [Staphylococcus aureus]" 100.00 228 99.09 99.09 2.70e-71 REF WP_000141557 "thermonuclease [Staphylococcus aureus]" 100.00 228 98.18 98.18 6.58e-71 SP P00644 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains:" 100.00 231 99.09 99.09 2.02e-71 SP Q5HHM4 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.09 99.09 2.17e-71 SP Q6GB41 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.09 99.09 2.17e-71 SP Q6GIK1 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.09 99.09 1.75e-71 SP Q7A6P2 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 98.18 98.18 6.58e-71 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $V66W110_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 $V66W110_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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $V66W110_fragment_of_staphylococcal_nuclease . mM 1 2.5 '[U-95% 15N]' 'deuterated acetate' 50 mM . . '[U-99% 2H]' 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 '600MHz spectrometer with cryo-probe' 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_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.9 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 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 'V66W110 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 H H 8.64 0.01 1 2 2 2 THR HA H 4.79 0.01 1 3 2 2 THR N N 116.1 0.2 1 4 3 3 SER H H 8.54 0.01 1 5 3 3 SER HA H 4.57 0.01 1 6 3 3 SER HB2 H 3.87 0.01 1 7 3 3 SER HB3 H 3.87 0.01 1 8 3 3 SER N N 119.8 0.2 1 9 4 4 THR H H 8.34 0.01 1 10 4 4 THR HA H 4.33 0.01 1 11 4 4 THR HB H 4.25 0.01 1 12 4 4 THR HG2 H 1.2 0.01 1 13 4 4 THR N N 117.8 0.2 1 14 5 5 LYS H H 8.32 0.01 1 15 5 5 LYS HA H 4.31 0.01 1 16 5 5 LYS HB2 H 1.73 0.01 1 17 5 5 LYS HB3 H 1.73 0.01 1 18 5 5 LYS N N 125 0.2 1 19 6 6 LYS H H 8.27 0.01 1 20 6 6 LYS HA H 4.32 0.01 1 21 6 6 LYS HB2 H 1.37 0.01 1 22 6 6 LYS HB3 H 1.37 0.01 1 23 6 6 LYS N N 126.4 0.2 1 24 7 7 LEU H H 8.27 0.01 1 25 7 7 LEU HA H 4.45 0.01 1 26 7 7 LEU HB2 H 1.62 0.01 1 27 7 7 LEU HB3 H 1.62 0.01 1 28 7 7 LEU HG H 1.45 0.01 1 29 7 7 LEU HD1 H 0.89 0.01 2 30 7 7 LEU N N 124.5 0.2 1 31 8 8 HIS H H 8.78 0.01 1 32 8 8 HIS HA H 4.8 0.01 1 33 8 8 HIS HB2 H 3.28 0.01 2 34 8 8 HIS HB3 H 3.21 0.01 2 35 8 8 HIS N N 120.8 0.2 1 36 9 9 LYS H H 8.34 0.01 1 37 9 9 LYS HA H 4.45 0.01 1 38 9 9 LYS HB2 H 1.43 0.01 1 39 9 9 LYS HB3 H 1.43 0.01 1 40 9 9 LYS HG2 H 0.85 0.01 1 41 9 9 LYS HG3 H 0.85 0.01 1 42 9 9 LYS N N 124.6 0.2 1 43 10 10 GLU H H 8.81 0.01 1 44 10 10 GLU HA H 5.05 0.01 1 45 10 10 GLU HB2 H 2.36 0.01 2 46 10 10 GLU HB3 H 2.17 0.01 2 47 10 10 GLU N N 124.6 0.2 1 48 11 11 PRO HA H 4.89 0.01 1 49 11 11 PRO HB2 H 2.08 0.01 2 50 11 11 PRO HB3 H 2.42 0.01 2 51 12 12 ALA H H 8.35 0.01 1 52 12 12 ALA HA H 5.26 0.01 1 53 12 12 ALA HB H 1.31 0.01 1 54 12 12 ALA N N 122.7 0.2 1 55 13 13 THR H H 8.02 0.01 1 56 13 13 THR HA H 4.67 0.01 1 57 13 13 THR HB H 4.07 0.01 1 58 13 13 THR HG2 H 1.3 0.01 1 59 13 13 THR N N 111.1 0.2 1 60 14 14 LEU H H 9.25 0.01 1 61 14 14 LEU HA H 4.1 0.01 1 62 14 14 LEU HB2 H 1.73 0.01 2 63 14 14 LEU HB3 H 1.33 0.01 2 64 14 14 LEU N N 126.7 0.2 1 65 15 15 ILE HA H 4.15 0.01 1 66 15 15 ILE HG12 H 0 0.01 1 67 15 15 ILE HG13 H 0 0.01 1 68 16 16 LYS H H 7.72 0.01 1 69 16 16 LYS HA H 4.32 0.01 1 70 16 16 LYS HB2 H 1.64 0.01 2 71 16 16 LYS HB3 H 1.8 0.01 2 72 16 16 LYS N N 116.3 0.2 1 73 17 17 ALA H H 9.48 0.01 1 74 17 17 ALA HA H 4.62 0.01 1 75 17 17 ALA HB H 1.43 0.01 1 76 17 17 ALA N N 132 0.2 1 77 18 18 ILE H H 7.85 0.01 1 78 18 18 ILE HA H 3.96 0.01 1 79 18 18 ILE HB H 1.54 0.01 1 80 18 18 ILE HG13 H 1.37 0.01 2 81 18 18 ILE HG2 H 0.86 0.01 1 82 18 18 ILE N N 126.2 0.2 1 83 19 19 ASP H H 8.36 0.01 1 84 19 19 ASP HA H 4.49 0.01 1 85 19 19 ASP HB2 H 3.02 0.01 1 86 19 19 ASP HB3 H 3.02 0.01 1 87 19 19 ASP N N 118.5 0.2 1 88 20 20 GLY H H 8.69 0.01 1 89 20 20 GLY HA2 H 3.96 0.01 1 90 20 20 GLY HA3 H 3.96 0.01 1 91 20 20 GLY N N 106.1 0.2 1 92 21 21 ASP H H 8.25 0.01 1 93 21 21 ASP HA H 5.01 0.01 1 94 21 21 ASP HB2 H 2.75 0.01 2 95 21 21 ASP HB3 H 2.99 0.01 2 96 21 21 ASP N N 116.8 0.2 1 97 22 22 THR H H 7.52 0.01 1 98 22 22 THR HA H 5.3 0.01 1 99 22 22 THR HB H 3.78 0.01 1 100 22 22 THR HG2 H 0.99 0.01 1 101 22 22 THR N N 117.5 0.2 1 102 23 23 VAL HA H 4.58 0.01 1 103 24 24 LYS H H 8.86 0.01 1 104 24 24 LYS HA H 5.43 0.01 1 105 24 24 LYS HB2 H 1.61 0.01 2 106 24 24 LYS HB3 H 1.3 0.01 2 107 24 24 LYS HG2 H 1.79 0.01 1 108 24 24 LYS HG3 H 1.79 0.01 1 109 24 24 LYS N N 127.3 0.2 1 110 25 25 LEU H H 9.28 0.01 1 111 25 25 LEU HA H 5.21 0.01 1 112 25 25 LEU HD1 H 0.82 0.01 2 113 25 25 LEU HD2 H 0.63 0.01 2 114 25 25 LEU N N 126.7 0.2 1 115 26 26 MET H H 9.6 0.01 1 116 26 26 MET HA H 4.85 0.01 1 117 26 26 MET HB2 H 1.65 0.01 2 118 26 26 MET HB3 H 1.29 0.01 2 119 26 26 MET HG2 H 2.34 0.01 1 120 26 26 MET HG3 H 2.34 0.01 1 121 26 26 MET N N 123.5 0.2 1 122 27 27 TYR H H 8.99 0.01 1 123 27 27 TYR HA H 4.96 0.01 1 124 27 27 TYR HB2 H 3.17 0.01 2 125 27 27 TYR HB3 H 2.8 0.01 2 126 27 27 TYR HD1 H 7.19 0.01 1 127 27 27 TYR HD2 H 7.19 0.01 1 128 27 27 TYR HE1 H 6.82 0.01 1 129 27 27 TYR HE2 H 6.82 0.01 1 130 27 27 TYR N N 131 0.2 1 131 28 28 LYS H H 9.32 0.01 1 132 28 28 LYS HA H 3.57 0.01 1 133 28 28 LYS HB2 H 1.73 0.01 2 134 28 28 LYS HB3 H 1.43 0.01 2 135 28 28 LYS HG2 H 0.44 0.01 2 136 28 28 LYS HG3 H 0.82 0.01 2 137 28 28 LYS N N 128.5 0.2 1 138 29 29 GLY H H 8.47 0.01 1 139 29 29 GLY HA2 H 3.57 0.01 2 140 29 29 GLY HA3 H 4.09 0.01 2 141 29 29 GLY N N 103.4 0.2 1 142 30 30 GLN H H 7.93 0.01 1 143 30 30 GLN HA H 4.99 0.01 1 144 30 30 GLN HB2 H 2.11 0.01 1 145 30 30 GLN HB3 H 2.11 0.01 1 146 30 30 GLN HG2 H 2.35 0.01 1 147 30 30 GLN HG3 H 2.35 0.01 1 148 30 30 GLN N N 120.9 0.2 1 149 31 31 PRO HA H 4.84 0.01 1 150 32 32 MET H H 9.48 0.01 1 151 32 32 MET HA H 4.68 0.01 1 152 32 32 MET HB2 H 1.69 0.01 2 153 32 32 MET HB3 H 1.98 0.01 2 154 32 32 MET HG2 H 2.27 0.01 2 155 32 32 MET HG3 H 2.53 0.01 2 156 32 32 MET N N 126.6 0.2 1 157 33 33 THR H H 8.68 0.01 1 158 33 33 THR HA H 4.6 0.01 1 159 33 33 THR HB H 3.9 0.01 1 160 33 33 THR HG2 H 0.99 0.01 1 161 33 33 THR N N 121.7 0.2 1 162 34 34 PHE H H 9.32 0.01 1 163 34 34 PHE HA H 4.74 0.01 1 164 34 34 PHE HB2 H 2.29 0.01 2 165 34 34 PHE HB3 H 2.8 0.01 2 166 34 34 PHE HD1 H 6.84 0.01 1 167 34 34 PHE HD2 H 6.84 0.01 1 168 34 34 PHE N N 127.7 0.2 1 169 35 35 ARG H H 9.19 0.01 1 170 35 35 ARG HA H 5.18 0.01 1 171 35 35 ARG HB2 H 1.18 0.01 1 172 35 35 ARG HB3 H 1.18 0.01 1 173 35 35 ARG HG2 H 1.41 0.01 1 174 35 35 ARG HG3 H 1.41 0.01 1 175 35 35 ARG N N 124.3 0.2 1 176 36 36 LEU H H 8.8 0.01 1 177 36 36 LEU HA H 4.14 0.01 1 178 36 36 LEU N N 128.9 0.2 1 179 37 37 LEU H H 8.66 0.01 1 180 37 37 LEU HA H 4.44 0.01 1 181 37 37 LEU HB2 H 1.57 0.01 2 182 37 37 LEU HB3 H 1.8 0.01 2 183 37 37 LEU N N 128.7 0.2 1 184 38 38 LEU HG H 1.54 0.01 1 185 38 38 LEU H H 8.4 0.01 1 186 38 38 LEU HA H 4.49 0.01 1 187 38 38 LEU HB2 H 1.65 0.01 1 188 38 38 LEU HB3 H 1.65 0.01 1 189 38 38 LEU N N 124.8 0.2 1 190 39 39 VAL H H 8.15 0.01 1 191 39 39 VAL HA H 4.19 0.01 1 192 39 39 VAL HB H 2.06 0.01 1 193 39 39 VAL HG1 H 0.89 0.01 2 194 39 39 VAL N N 121.4 0.2 1 195 40 40 ASP H H 8.45 0.01 1 196 40 40 ASP HA H 4.71 0.01 1 197 40 40 ASP N N 125.1 0.2 1 198 41 41 THR H H 8.16 0.01 1 199 41 41 THR HA H 4.69 0.01 1 200 41 41 THR HB H 4.31 0.01 1 201 41 41 THR HG2 H 1.22 0.01 1 202 41 41 THR N N 116.8 0.2 1 203 42 42 PRO HA H 4.37 0.01 1 204 42 42 PRO HD2 H 3.8 0.01 1 205 43 43 GLU H H 8.47 0.01 1 206 43 43 GLU HA H 4.27 0.01 1 207 43 43 GLU HB2 H 1.98 0.01 1 208 43 43 GLU HB3 H 1.98 0.01 1 209 43 43 GLU HG2 H 2.29 0.01 1 210 43 43 GLU HG3 H 2.29 0.01 1 211 43 43 GLU N N 119.6 0.2 1 212 44 44 THR H H 7.96 0.01 1 213 44 44 THR HA H 4.25 0.01 1 214 44 44 THR HG2 H 1.16 0.01 1 215 44 44 THR N N 115.5 0.2 1 216 45 45 LYS H H 8.17 0.01 1 217 45 45 LYS HA H 4.24 0.01 1 218 45 45 LYS HB2 H 1.67 0.01 1 219 45 45 LYS HB3 H 1.67 0.01 1 220 45 45 LYS HG2 H 1.34 0.01 1 221 45 45 LYS HG3 H 1.34 0.01 1 222 45 45 LYS HE2 H 3.02 0.01 1 223 45 45 LYS HE3 H 3.02 0.01 1 224 45 45 LYS N N 124 0.2 1 225 46 46 HIS H H 8.36 0.01 1 226 46 46 HIS HA H 4.98 0.01 1 227 46 46 HIS HB2 H 3.14 0.01 1 228 46 46 HIS HB3 H 3.14 0.01 1 229 46 46 HIS N N 119.8 0.2 1 230 47 47 PRO HA H 4.43 0.01 1 231 48 48 LYS H H 8.55 0.01 1 232 48 48 LYS HA H 4.3 0.01 1 233 48 48 LYS HB2 H 1.76 0.01 1 234 48 48 LYS HB3 H 1.76 0.01 1 235 48 48 LYS HG2 H 1.45 0.01 1 236 48 48 LYS HG3 H 1.45 0.01 1 237 48 48 LYS HE2 H 3.02 0.01 1 238 48 48 LYS HE3 H 3.02 0.01 1 239 48 48 LYS N N 123 0.2 1 240 49 49 LYS H H 8.41 0.01 1 241 49 49 LYS HA H 4.3 0.01 1 242 49 49 LYS HB2 H 1.79 0.01 1 243 49 49 LYS HB3 H 1.79 0.01 1 244 49 49 LYS HG2 H 1.41 0.01 1 245 49 49 LYS HG3 H 1.41 0.01 1 246 49 49 LYS HE2 H 3.02 0.01 1 247 49 49 LYS HE3 H 3.02 0.01 1 248 49 49 LYS N N 123.5 0.2 1 249 50 50 GLY H H 8.55 0.01 1 250 50 50 GLY HA2 H 3.99 0.01 1 251 50 50 GLY HA3 H 3.99 0.01 1 252 50 50 GLY N N 112 0.2 1 253 51 51 VAL H H 7.97 0.01 1 254 51 51 VAL HA H 4.11 0.01 1 255 51 51 VAL HB H 2.11 0.01 1 256 51 51 VAL HG1 H 0.91 0.01 1 257 51 51 VAL HG2 H 0.91 0.01 1 258 51 51 VAL N N 119.6 0.2 1 259 52 52 GLU H H 8.53 0.01 1 260 52 52 GLU HA H 4.26 0.01 1 261 52 52 GLU HB2 H 1.92 0.01 1 262 52 52 GLU HB3 H 1.92 0.01 1 263 52 52 GLU HG2 H 2.25 0.01 1 264 52 52 GLU HG3 H 2.25 0.01 1 265 52 52 GLU N N 125 0.2 1 266 53 53 LYS H H 8.21 0.01 1 267 53 53 LYS HA H 4.24 0.01 1 268 53 53 LYS HB2 H 1.6 0.01 1 269 53 53 LYS HB3 H 1.6 0.01 1 270 53 53 LYS HG2 H 1.3 0.01 1 271 53 53 LYS HG3 H 1.3 0.01 1 272 53 53 LYS HE2 H 2.94 0.01 1 273 53 53 LYS HE3 H 2.94 0.01 1 274 53 53 LYS N N 123 0.2 1 275 54 54 TYR H H 8.2 0.01 1 276 54 54 TYR HA H 4.65 0.01 1 277 54 54 TYR HB2 H 3.1 0.01 2 278 54 54 TYR HB3 H 2.9 0.01 2 279 54 54 TYR HD1 H 7.11 0.01 1 280 54 54 TYR HD2 H 7.11 0.01 1 281 54 54 TYR HE1 H 6.82 0.01 1 282 54 54 TYR HE2 H 6.82 0.01 1 283 54 54 TYR N N 121.4 0.2 1 284 55 55 GLY H H 8.21 0.01 1 285 55 55 GLY HA2 H 4.1 0.01 1 286 55 55 GLY HA3 H 4.09 0.01 1 287 55 55 GLY N N 111.3 0.2 1 288 59 59 SER H H 8.23 0.01 1 289 59 59 SER HA H 3.91 0.01 1 290 59 59 SER HB2 H 4.41 0.01 1 291 59 59 SER HB3 H 4.41 0.01 1 292 59 59 SER N N 115.5 0.2 1 293 60 60 ALA H H 8.2 0.01 1 294 60 60 ALA HA H 4.25 0.01 1 295 60 60 ALA HB H 1.36 0.01 1 296 60 60 ALA N N 126.4 0.2 1 297 62 62 THR H H 8.6 0.01 1 298 62 62 THR HB H 4.01 0.01 1 299 62 62 THR N N 122 0.2 1 300 63 63 LYS H H 7.56 0.01 1 301 63 63 LYS N N 116.2 0.2 1 302 64 64 LYS H H 7.92 0.01 1 303 64 64 LYS HA H 4.03 0.01 1 304 64 64 LYS HB2 H 1.7 0.01 1 305 64 64 LYS HB3 H 1.7 0.01 1 306 64 64 LYS HG2 H 1.43 0.01 1 307 64 64 LYS HG3 H 1.43 0.01 1 308 64 64 LYS N N 117.6 0.2 1 309 65 65 MET H H 7.49 0.01 1 310 65 65 MET HA H 3.75 0.01 1 311 65 65 MET HB2 H 1.42 0.01 1 312 65 65 MET HB3 H 1.42 0.01 1 313 65 65 MET HG2 H 2.23 0.01 1 314 65 65 MET HG3 H 2.23 0.01 1 315 65 65 MET N N 120 0.2 1 316 66 66 TRP H H 7.7 0.01 1 317 66 66 TRP HA H 4.39 0.01 1 318 66 66 TRP HB2 H 3.31 0.01 1 319 66 66 TRP HB3 H 3.31 0.01 1 320 66 66 TRP HD1 H 7.21 0.01 1 321 66 66 TRP HE1 H 10.13 0.01 1 322 66 66 TRP HZ2 H 6.63 0.01 1 323 66 66 TRP N N 120.2 0.2 1 324 66 66 TRP NE1 N 130 0.2 1 325 67 67 GLU H H 8.03 0.01 1 326 67 67 GLU HA H 3.98 0.01 1 327 67 67 GLU HB2 H 2.05 0.01 1 328 67 67 GLU HB3 H 2.04 0.01 1 329 67 67 GLU HG2 H 2.51 0.01 2 330 67 67 GLU HG3 H 2.3 0.01 2 331 67 67 GLU N N 117.6 0.2 1 332 68 68 ASN H H 7.8 0.01 1 333 68 68 ASN HA H 4.72 0.01 1 334 68 68 ASN HB2 H 2.65 0.01 2 335 68 68 ASN HB3 H 2.82 0.01 2 336 68 68 ASN N N 115.8 0.2 1 337 69 69 ALA H H 7.24 0.01 1 338 69 69 ALA HA H 4.41 0.01 1 339 69 69 ALA HB H 1.42 0.01 1 340 69 69 ALA N N 125.2 0.2 1 341 70 70 LYS H H 9.89 0.01 1 342 70 70 LYS HA H 4.41 0.01 1 343 70 70 LYS HB2 H 1.9 0.01 2 344 70 70 LYS HB3 H 2.08 0.01 2 345 70 70 LYS N N 126.7 0.2 1 346 71 71 LYS H H 8.79 0.01 1 347 71 71 LYS HA H 4.65 0.01 1 348 71 71 LYS HB2 H 1.68 0.01 2 349 71 71 LYS HB3 H 1.87 0.01 2 350 71 71 LYS HG2 H 1.22 0.01 2 351 71 71 LYS HG3 H 1.43 0.01 2 352 71 71 LYS HE2 H 2.91 0.01 1 353 71 71 LYS HE3 H 2.91 0.01 1 354 71 71 LYS N N 122.4 0.2 1 355 72 72 ILE H H 9.15 0.01 1 356 72 72 ILE HA H 5.23 0.01 1 357 72 72 ILE HB H 1.87 0.01 1 358 72 72 ILE HG2 H 0.87 0.01 1 359 72 72 ILE HD1 H 1.1 0.01 1 360 72 72 ILE N N 131 0.2 1 361 73 73 GLU H H 9.11 0.01 1 362 73 73 GLU HA H 5.29 0.01 1 363 73 73 GLU HB2 H 1.74 0.01 1 364 73 73 GLU HB3 H 1.74 0.01 1 365 73 73 GLU HG2 H 2 0.01 1 366 73 73 GLU HG3 H 2 0.01 1 367 73 73 GLU N N 125.5 0.2 1 368 74 74 VAL H H 9.46 0.01 1 369 74 74 VAL HA H 5.01 0.01 1 370 74 74 VAL HB H 1.68 0.01 1 371 74 74 VAL HG1 H 0.42 0.01 1 372 74 74 VAL HG2 H 0.42 0.01 1 373 74 74 VAL N N 119.8 0.2 1 374 75 75 GLU H H 9.13 0.01 1 375 75 75 GLU HA H 5.08 0.01 1 376 75 75 GLU HB2 H 2.4 0.01 2 377 75 75 GLU HB3 H 2.04 0.01 2 378 75 75 GLU HG2 H 2.22 0.01 1 379 75 75 GLU HG3 H 2.22 0.01 1 380 75 75 GLU N N 128.6 0.2 1 381 76 76 PHE H H 9.06 0.01 1 382 76 76 PHE HA H 4.84 0.01 1 383 76 76 PHE HB2 H 3.14 0.01 2 384 76 76 PHE HB3 H 2.91 0.01 2 385 76 76 PHE HD1 H 7.21 0.01 1 386 76 76 PHE HD2 H 7.21 0.01 1 387 76 76 PHE HE1 H 6.82 0.01 1 388 76 76 PHE HE2 H 6.82 0.01 1 389 76 76 PHE N N 126.2 0.2 1 390 77 77 ASP H H 8.82 0.01 1 391 77 77 ASP HA H 4.79 0.01 1 392 77 77 ASP HB2 H 2.88 0.01 2 393 77 77 ASP HB3 H 2.55 0.01 2 394 77 77 ASP N N 124.6 0.2 1 395 78 78 LYS H H 8.61 0.01 1 396 78 78 LYS HA H 4.27 0.01 1 397 78 78 LYS HB2 H 1.9 0.01 1 398 78 78 LYS HB3 H 1.9 0.01 1 399 78 78 LYS HG2 H 1.48 0.01 1 400 78 78 LYS HG3 H 1.48 0.01 1 401 78 78 LYS HD2 H 1.66 0.01 1 402 78 78 LYS HD3 H 1.66 0.01 1 403 78 78 LYS N N 125.3 0.2 1 404 79 79 GLY H H 8.62 0.01 1 405 79 79 GLY HA2 H 3.9 0.01 2 406 79 79 GLY HA3 H 4.09 0.01 2 407 79 79 GLY N N 109.6 0.2 1 408 80 80 GLN H H 7.88 0.01 1 409 80 80 GLN HA H 4.35 0.01 1 410 80 80 GLN HB2 H 2.11 0.01 2 411 80 80 GLN HB3 H 2.33 0.01 2 412 80 80 GLN N N 120.1 0.2 1 413 81 81 ARG H H 8.49 0.01 1 414 81 81 ARG HA H 4.36 0.01 1 415 81 81 ARG N N 122.7 0.2 1 416 82 82 THR H H 8.17 0.01 1 417 82 82 THR HA H 4.56 0.01 1 418 82 82 THR HB H 4.13 0.01 1 419 82 82 THR HG2 H 1.11 0.01 1 420 82 82 THR N N 114.7 0.2 1 421 83 83 ASP H H 8.38 0.01 1 422 83 83 ASP HA H 4.63 0.01 1 423 83 83 ASP HB2 H 2.78 0.01 2 424 83 83 ASP HB3 H 3.14 0.01 2 425 83 83 ASP N N 122.7 0.2 1 426 84 84 LYS H H 8.32 0.01 1 427 84 84 LYS HA H 4.06 0.01 1 428 84 84 LYS HB2 H 1.59 0.01 2 429 84 84 LYS HB3 H 1.47 0.01 2 430 84 84 LYS N N 119.4 0.2 1 431 85 85 TYR H H 8.03 0.01 1 432 85 85 TYR HA H 4.65 0.01 1 433 85 85 TYR HB2 H 3.32 0.01 2 434 85 85 TYR HB3 H 2.8 0.01 2 435 85 85 TYR HD1 H 7.1 0.01 1 436 85 85 TYR HD2 H 7.1 0.01 1 437 85 85 TYR HE1 H 6.79 0.01 1 438 85 85 TYR HE2 H 6.79 0.01 1 439 85 85 TYR N N 119.4 0.2 1 440 86 86 GLY H H 8.16 0.01 1 441 86 86 GLY HA2 H 3.83 0.01 2 442 86 86 GLY HA3 H 4.12 0.01 2 443 86 86 GLY N N 109.6 0.2 1 444 87 87 ARG H H 8.56 0.01 1 445 87 87 ARG HA H 4.51 0.01 1 446 87 87 ARG HB2 H 1.67 0.01 2 447 87 87 ARG HB3 H 2 0.01 2 448 87 87 ARG HD2 H 2.8 0.01 1 449 87 87 ARG HD3 H 3.24 0.01 1 450 87 87 ARG N N 121.4 0.2 1 451 88 88 GLY H H 8.66 0.01 1 452 88 88 GLY HA2 H 3.85 0.01 2 453 88 88 GLY HA3 H 4.35 0.01 2 454 88 88 GLY N N 110.8 0.2 1 455 89 89 LEU HA H 4.92 0.01 1 456 90 90 ALA H H 9.13 0.01 1 457 90 90 ALA HA H 4.92 0.01 1 458 90 90 ALA HB H 0.79 0.01 1 459 90 90 ALA N N 126.9 0.2 1 460 91 91 TYR H H 8.86 0.01 1 461 91 91 TYR HA H 4.75 0.01 1 462 91 91 TYR HB2 H 3.04 0.01 1 463 91 91 TYR HB3 H 3.04 0.01 1 464 91 91 TYR HD1 H 7.1 0.01 1 465 91 91 TYR HD2 H 7.1 0.01 1 466 91 91 TYR HE1 H 6.7 0.01 1 467 91 91 TYR HE2 H 6.7 0.01 1 468 91 91 TYR N N 119.6 0.2 1 469 92 92 ILE HA H 4.72 0.01 1 470 93 93 TYR H H 9.48 0.01 1 471 93 93 TYR HA H 5.21 0.01 1 472 93 93 TYR HB2 H 2.46 0.01 2 473 93 93 TYR HB3 H 2.8 0.01 2 474 93 93 TYR HD1 H 6.68 0.01 1 475 93 93 TYR HD2 H 6.68 0.01 1 476 93 93 TYR N N 127.4 0.2 1 477 94 94 ALA H H 8.95 0.01 1 478 94 94 ALA HA H 5.19 0.01 1 479 94 94 ALA HB H 1.06 0.01 1 480 94 94 ALA N N 124 0.2 1 481 95 95 ASP H H 9.77 0.01 1 482 95 95 ASP HA H 4.38 0.01 1 483 95 95 ASP HB2 H 2.88 0.01 2 484 95 95 ASP HB3 H 2.66 0.01 2 485 95 95 ASP N N 126.3 0.2 1 486 96 96 GLY H H 9.41 0.01 1 487 96 96 GLY HA2 H 3.64 0.01 2 488 96 96 GLY HA3 H 4.22 0.01 2 489 96 96 GLY N N 104.4 0.2 1 490 97 97 LYS H H 7.82 0.01 1 491 97 97 LYS HA H 4.66 0.01 1 492 97 97 LYS HB2 H 1.74 0.01 1 493 97 97 LYS HB3 H 1.74 0.01 1 494 97 97 LYS HD2 H 1.38 0.01 1 495 97 97 LYS HD3 H 1.38 0.01 1 496 97 97 LYS HE2 H 3 0.01 1 497 97 97 LYS HE3 H 3 0.01 1 498 97 97 LYS N N 122.5 0.2 1 499 98 98 MET H H 8.95 0.01 1 500 98 98 MET HA H 4.42 0.01 1 501 98 98 MET N N 127.6 0.2 1 502 104 104 VAL H H 7.56 0.01 1 503 104 104 VAL HA H 4.41 0.01 1 504 104 104 VAL N N 116.2 0.2 1 505 105 105 ARG H H 8.64 0.01 1 506 105 105 ARG HA H 4.28 0.01 1 507 105 105 ARG N N 121.1 0.2 1 508 107 107 GLY H H 8.48 0.01 1 509 107 107 GLY HA2 H 3.94 0.01 1 510 107 107 GLY HA3 H 3.94 0.01 1 511 107 107 GLY N N 111.2 0.2 1 512 109 109 ALA H H 8.2 0.01 1 513 109 109 ALA HA H 4.28 0.01 1 514 109 109 ALA HB H 1.4 0.01 1 515 109 109 ALA N N 125.4 0.2 1 516 110 110 LYS H H 7.85 0.01 1 517 110 110 LYS HA H 4.1 0.01 1 518 110 110 LYS HB2 H 1.78 0.01 2 519 110 110 LYS HB3 H 1.66 0.01 2 520 110 110 LYS HG2 H 1.38 0.01 1 521 110 110 LYS HG3 H 1.38 0.01 1 522 110 110 LYS N N 126.7 0.2 1 stop_ save_