data_1875 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Studies of Staphylococcal Nuclease H124L. 2. 1H, 13C, and 15N Chemical Shift Assignments for the Unligated Enzyme and Analysis of Chemical Shift Changes That Accompany Formation of the Nuclease-Thymidine 3',5'-Bisphosphate-Calcium ; _BMRB_accession_number 1875 _BMRB_flat_file_name bmr1875.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Jinfeng . . 2 Hinck Andrew P. . 3 Loh Stewart N. . 4 LeMaster David M. . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 445 "13C chemical shifts" 270 "15N chemical shifts" 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Wang, Jinfeng, Hinck, Andrew P., Loh, Stewart N., LeMaster, David M., Markley, John L., "Solution Studies of Staphylococcal Nuclease H124L. 2. 1H, 13C, and 15N Chemical Shift Assignments for the Unligated Enzyme and Analysis of Chemical Shift Changes That Accompany Formation of the Nuclease-Thymidine 3',5'-Bisphosphate-Calcium," Biochemistry 31 (3), 921-936 (1992). ; _Citation_title ; Solution Studies of Staphylococcal Nuclease H124L. 2. 1H, 13C, and 15N Chemical Shift Assignments for the Unligated Enzyme and Analysis of Chemical Shift Changes That Accompany Formation of the Nuclease-Thymidine 3',5'-Bisphosphate-Calcium ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Jinfeng . . 2 Hinck Andrew P. . 3 Loh Stewart N. . 4 LeMaster David M. . 5 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 31 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 921 _Page_last 936 _Year 1992 _Details . save_ ################################## # Molecular system description # ################################## save_system_micrococcal_nuclease _Saveframe_category molecular_system _Mol_system_name 'micrococcal nuclease' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'micrococcal nuclease' $micrococcal_nuclease stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_micrococcal_nuclease _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'micrococcal nuclease' _Name_variant H124L _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT HEQLLRKSEAQAKKEKLNIW SED ; 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 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR 116 LYS 117 PRO 118 ASN 119 ASN 120 THR 121 HIS 122 GLU 123 GLN 124 LEU 125 LEU 126 ARG 127 LYS 128 SER 129 GLU 130 ALA 131 GLN 132 ALA 133 LYS 134 LYS 135 GLU 136 LYS 137 LEU 138 ASN 139 ILE 140 TRP 141 SER 142 GLU 143 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 97.90 99.30 6.89e-96 BMRB 1581 "micrococcal nuclease" 96.50 156 97.83 99.28 2.43e-92 BMRB 1582 "micrococcal nuclease" 96.50 156 97.10 99.28 9.93e-92 BMRB 16585 SNase140 97.90 140 100.00 100.00 3.32e-96 BMRB 1704 "micrococcal nuclease" 100.00 143 100.00 100.00 1.47e-98 BMRB 17718 Staphylococcal_nuclease 100.00 149 100.00 100.00 1.35e-98 BMRB 18013 SNase_PHS 100.00 149 98.60 99.30 1.21e-96 BMRB 1874 "micrococcal nuclease" 100.00 143 100.00 100.00 1.47e-98 BMRB 1876 "micrococcal nuclease" 100.00 143 100.00 100.00 1.47e-98 BMRB 1877 "micrococcal nuclease" 100.00 143 100.00 100.00 1.47e-98 BMRB 1878 "micrococcal nuclease" 100.00 143 100.00 100.00 1.47e-98 BMRB 18788 staph_nuc_E43S 100.00 149 99.30 99.30 5.92e-98 BMRB 188 "micrococcal nuclease" 100.00 156 97.90 99.30 6.89e-96 BMRB 189 "micrococcal nuclease" 100.00 156 97.90 99.30 6.89e-96 BMRB 2784 "micrococcal nuclease" 100.00 156 97.90 99.30 6.89e-96 BMRB 2785 "micrococcal nuclease" 100.00 156 97.90 99.30 6.89e-96 BMRB 4010 SNOB 72.03 103 98.06 99.03 4.36e-65 BMRB 4052 "staphylococcal nuclease" 100.00 149 100.00 100.00 1.35e-98 BMRB 4053 "staphylococcal nuclease" 100.00 149 100.00 100.00 1.35e-98 PDB 1A2T "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" 100.00 149 98.60 98.60 1.14e-96 PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N- Butane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 98.60 98.60 1.14e-96 PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2- Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 98.60 98.60 1.14e-96 PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" 100.00 149 98.60 98.60 1.14e-96 PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" 100.00 149 98.60 98.60 1.14e-96 PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" 100.00 149 98.60 98.60 1.14e-96 PDB 1ENA "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 94.41 135 98.52 99.26 5.46e-91 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 98.60 99.30 9.19e-97 PDB 1EY0 "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" 100.00 149 99.30 99.30 1.95e-97 PDB 1EY4 "Structure Of S. Nuclease Stabilizing Mutant S59a" 100.00 149 98.60 99.30 6.48e-97 PDB 1EY5 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 98.60 98.60 9.39e-97 PDB 1EY6 "Structure Of S. Nuclease Stabilizing Mutant T41i" 100.00 149 98.60 98.60 1.38e-96 PDB 1EY7 "Structure Of S. Nuclease Stabilizing Mutant S128a" 100.00 149 98.60 99.30 6.48e-97 PDB 1EY8 "Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" 100.00 149 98.60 99.30 1.21e-96 PDB 1EY9 "Structure Of S. Nuclease Stabilizing Quadruple Mutant T41iP117GH124LS128A" 100.00 149 97.90 98.60 8.62e-96 PDB 1EYA "Structure Of S. Nuclease Stabilizing Quintuple Mutant T33vT41IP117GH124LS128A" 100.00 149 97.20 97.90 3.98e-95 PDB 1EYC "Structure Of S. Nuclease Stabilizing Quintuple Mutant T41iS59AP117GH124LS128A" 100.00 149 97.20 98.60 1.89e-95 PDB 1EYD "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" 100.00 149 99.30 99.30 1.95e-97 PDB 1EZ8 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 98.60 98.60 9.39e-97 PDB 1F2M "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 97.90 97.90 4.68e-96 PDB 1F2Y "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 97.90 97.90 1.64e-95 PDB 1F2Z "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 97.90 97.90 1.64e-95 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 1.35e-98 PDB 1JOO "Averaged Structure For Unligated Staphylococcal Nuclease- H124l" 100.00 149 100.00 100.00 1.35e-98 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 1.35e-98 PDB 1JOR "Ensemble Structures For Unligated Staphylococcal Nuclease- H124l" 100.00 149 100.00 100.00 1.35e-98 PDB 1KAA "Stress And Strain In Staphylococcal Nuclease" 95.10 136 98.53 98.53 1.61e-91 PDB 1KAB "Stress And Strain In Staphylococcal Nuclease" 95.10 136 98.53 98.53 3.38e-91 PDB 1KDA "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 97.90 98.60 5.82e-96 PDB 1KDB "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 97.90 99.30 3.93e-96 PDB 1KDC "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" 100.00 149 97.90 98.60 4.38e-96 PDB 1NSN "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" 100.00 149 98.60 99.30 1.05e-96 PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 100.00 149 98.60 98.60 5.93e-97 PDB 1RKN "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" 76.92 110 99.09 99.09 9.52e-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 99.30 99.30 1.95e-97 PDB 1SNM "Active Site Mutant Glu-43 (right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" 100.00 149 98.60 99.30 7.22e-97 PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.35e-98 PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 100.00 149 99.30 99.30 3.83e-97 PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 100.00 149 98.60 98.60 4.89e-96 PDB 1STA "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 101.40 151 97.93 97.93 3.06e-95 PDB 1STB "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 100.70 150 98.61 98.61 1.61e-95 PDB 1STG "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 99.30 99.30 1.95e-97 PDB 1STH "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 99.30 99.30 1.95e-97 PDB 1STN "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" 100.00 149 99.30 99.30 1.95e-97 PDB 1STY "The Alpha Aneurism: A Structural Motif Revealed In An Insertion Mutant Of Staphylococcal Nuclease" 100.70 150 98.61 98.61 1.75e-95 PDB 1SYC "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.60 98.60 4.99e-96 PDB 1SYD "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.60 98.60 4.99e-96 PDB 1SYE "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.60 98.60 2.74e-96 PDB 1SYF "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.60 98.60 2.74e-96 PDB 1SYG "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 98.60 98.60 2.25e-96 PDB 1U9R "Crystal Structure Of Staphylococcal Nuclease Mutant V66eP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.90 98.60 1.26e-95 PDB 2ENB "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 94.41 135 98.52 99.26 5.46e-91 PDB 2EXZ "Crystal Structure Of Staphylococcal Nuclease Mutant T22c" 100.00 149 98.60 98.60 6.76e-97 PDB 2EY1 "Crystal Structure Of Staphylococcal Nuclease Mutant T22v" 100.00 149 98.60 98.60 9.39e-97 PDB 2EY2 "Crystal Structure Of Staphylococcal Nuclease Mutant T41c" 100.00 149 98.60 98.60 6.76e-97 PDB 2EY5 "Crystal Structure Of Staphylococcal Nuclease Mutant T41s" 100.00 149 98.60 99.30 4.93e-97 PDB 2EY6 "Crystal Structure Of Staphylococcal Nuclease Mutant T41v" 100.00 149 98.60 98.60 9.39e-97 PDB 2EYF "Crystal Structure Of Staphylococcal Nuclease Mutant T44v" 100.00 149 98.60 98.60 9.39e-97 PDB 2EYH "Crystal Structure Of Staphylococcal Nuclease Mutant T62s" 100.00 149 98.60 99.30 4.93e-97 PDB 2EYJ "Crystal Structure Of Staphylococcal Nuclease Mutant T62v" 100.00 149 98.60 98.60 9.39e-97 PDB 2EYL "Crystal Structure Of Staphylococcal Nuclease Mutant T82s" 100.00 149 98.60 99.30 4.93e-97 PDB 2EYM "Crystal Structure Of Staphylococcal Nuclease Mutant T120c" 100.00 149 98.60 98.60 6.76e-97 PDB 2EYO "Crystal Structure Of Staphylococcal Nuclease Mutant T120s" 100.00 149 98.60 99.30 4.93e-97 PDB 2EYP "Crystal Structure Of Staphylococcal Nuclease Mutant T120v" 100.00 149 98.60 98.60 9.39e-97 PDB 2F0D "Crystal Structure Of Staphylococcal Nuclease Mutant I92v" 100.00 149 98.60 99.30 3.29e-97 PDB 2F0E "Crystal Structure Of Staphylococcal Nuclease Mutant V23l" 100.00 149 98.60 99.30 6.99e-97 PDB 2F0F "Crystal Structure Of Staphylococcal Nuclease Mutant L25i" 100.00 149 98.60 99.30 3.88e-97 PDB 2F0G "Crystal Structure Of Staphylococcal Nuclease Mutant V66i" 100.00 149 98.60 99.30 2.92e-97 PDB 2F0H "Crystal Structure Of Staphylococcal Nuclease Mutant V66l" 100.00 149 98.60 99.30 6.99e-97 PDB 2F0I "Crystal Structure Of Staphylococcal Nuclease Mutant I72l" 100.00 149 98.60 99.30 5.04e-97 PDB 2F0J "Crystal Structure Of Staphylococcal Nuclease Mutant I72v" 100.00 149 98.60 99.30 3.29e-97 PDB 2F0K "Crystal Structure Of Staphylococcal Nuclease Mutant V23iL25I" 100.00 149 97.90 99.30 6.84e-97 PDB 2F0L "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72L" 100.00 149 97.90 99.30 1.89e-96 PDB 2F0M "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72V" 100.00 149 97.90 99.30 1.07e-96 PDB 2F0N "Crystal Structure Of Staphylococcal Nuclease Mutant L25iI72L" 100.00 149 97.90 99.30 1.21e-96 PDB 2F0O "Crystal Structure Of Staphylococcal Nuclease Mutant V66iI72V" 100.00 149 97.90 99.30 5.38e-97 PDB 2F0P "Crystal Structure Of Staphylococcal Nuclease Mutant V66iV99I" 100.00 149 97.90 99.30 4.82e-97 PDB 2F0Q "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92L" 100.00 149 97.90 99.30 1.89e-96 PDB 2F0S "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92V" 100.00 149 97.90 99.30 1.07e-96 PDB 2F0T "Crystal Structure Of Staphylococcal Nuclease Mutant V66lV99I" 100.00 149 97.90 99.30 1.06e-96 PDB 2F0U "Crystal Structure Of Staphylococcal Nuclease Mutant V23iL25II72V" 100.00 149 97.20 99.30 1.08e-96 PDB 2F0V "Crystal Structure Of Staphylococcal Nuclease Mutant V23lV66LI72L" 100.00 149 97.20 99.30 5.63e-96 PDB 2F3V "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" 76.92 110 99.09 99.09 6.86e-71 PDB 2F3W "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" 76.92 110 100.00 100.00 3.50e-72 PDB 2KHS "Solution Structure Of Snase121:snase(111-143) Complex" 84.62 121 100.00 100.00 1.37e-81 PDB 2KQ3 "Solution Structure Of Snase140" 97.90 140 100.00 100.00 3.32e-96 PDB 2LKV "Staphylococcal Nuclease Phs Variant" 100.00 149 98.60 99.30 1.21e-96 PDB 2M00 "Solution Structure Of Staphylococcal Nuclease E43s Mutant In The Presence Of Ssdna And Cd2+" 100.00 149 99.30 99.30 5.92e-98 PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" 100.00 149 98.60 98.60 1.14e-96 PDB 2OXP "Crystal Structure Of Staphylococcal Nuclease Mutant V66dP117GH124LS128A" 100.00 149 97.90 98.60 1.47e-95 PDB 2PW5 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.90 98.60 1.07e-95 PDB 2PW7 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT 100K" 100.00 149 97.90 98.60 1.07e-95 PDB 2PYK "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.90 98.60 1.06e-95 PDB 2PZT "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT 100 K" 100.00 149 97.90 98.60 1.06e-95 PDB 2PZU "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT CRYOGENIC TEMPERATURE" 100.00 149 97.90 98.60 1.22e-95 PDB 2PZW "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.90 98.60 1.22e-95 PDB 2RKS "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38k At Cryogenic Temperature" 100.00 149 97.90 98.60 1.59e-95 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 98.60 98.60 2.51e-96 PDB 2SNS "Staphylococcal Nuclease. Proposed Mechanism Of Action Based On Structure Of Enzyme-Thymidine 3(Prime),5(Prime)-Biphosphate-Calc" 100.00 149 97.90 99.30 4.89e-96 PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of Staphylococcal Nuclease, Nmr, 10 Structures" 72.03 103 98.06 99.03 4.36e-65 PDB 3D6C "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38e At Cryogenic Temperature" 100.00 149 97.90 98.60 1.61e-95 PDB 3DMU "Crystal Structure Of Staphylococcal Nuclease Variant Phs T62k At Cryogenic Temperature" 100.00 149 97.90 98.60 1.13e-95 PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" 100.00 149 98.60 98.60 1.14e-96 PDB 4G57 "Staphylococcal Nuclease Double Mutant I72l, I92l" 94.41 135 97.78 99.26 8.74e-91 PDB 4H7B "Crystal Structure Of Staphylococcal Nuclease Mutant I72vV99L" 100.00 149 97.90 99.30 1.07e-96 PDB 4ID6 "Crystal Structure Of Staphylococcal Nuclease Mutant V23i/i72l" 100.00 149 97.90 99.30 9.19e-97 PDB 4K14 "Crystal Structure Of Staphylococcal Nuclease Mutant V66i/v99l" 95.10 136 97.79 99.26 1.74e-91 PDB 4K5W "Crystal Structure Of Staphylococcal Nuclease Variant V23m/l25f/t62f At Cryogenic Temperature" 100.00 149 97.20 97.90 2.43e-95 PDB 4K5X "Crystal Structure Of Staphylococcal Nuclease Variant V23m/l36f At Cryogenic Temperature" 100.00 149 97.90 98.60 2.20e-96 PDB 4K6D "Crystal Structure Of Staphylococcal Nuclease Variant V23m/t62f At Cryogenic Temperature" 100.00 149 97.90 98.60 8.07e-96 PDB 4K8I "Crystal Structure Of Staphylococcal Nuclease Mutant I92v/v99l" 94.41 135 97.78 99.26 6.80e-91 PDB 4K8J "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/v66i" 94.41 135 97.78 99.26 6.23e-91 PDB 4QB4 "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/l25v/v66l" 95.10 136 97.06 99.26 1.09e-90 PDB 4QF4 "Crystal Structure Of Staphylococcal Nuclease Variant V23m At Cryogenic Temperature" 100.00 149 97.20 97.90 9.12e-95 PDB 4WOR "Staphylococcal Nuclease In Complex With Ca2+ And Thymidine-3'-5'- Diphosphate (pdtp) At Room Temperature" 100.00 149 99.30 99.30 1.95e-97 PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" 100.00 149 98.60 98.60 1.14e-96 DBJ BAB41979 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 99.30 99.30 1.31e-98 DBJ BAB56977 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 99.30 99.30 1.31e-98 DBJ BAB94634 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 100.00 100.00 4.27e-99 DBJ BAF67032 "thermonuclease precursor [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 228 100.00 100.00 4.05e-99 DBJ BAF77694 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu3]" 100.00 228 99.30 99.30 1.31e-98 EMBL CAA24594 "nuclease [Staphylococcus aureus]" 100.00 231 99.30 99.30 7.96e-98 EMBL CAG39855 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 228 100.00 100.00 3.15e-99 EMBL CAG42530 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 228 100.00 100.00 4.27e-99 EMBL CAI80436 "staphylococcal thermonuclease precursor [Staphylococcus aureus RF122]" 100.00 228 99.30 100.00 2.15e-98 EMBL CAQ49298 "thermonuclease (TNase) (Micrococcal nuclease)(Staphylococcal nuclease) [Staphylococcus aureus subsp. aureus ST398]" 100.00 228 100.00 100.00 3.11e-99 GB AAC14660 "deltaSP-Nuc [Cloning vector pFUN]" 100.00 155 99.30 99.30 2.63e-97 GB AAW36415 "thermonuclease precursor [Staphylococcus aureus subsp. aureus COL]" 100.00 228 100.00 100.00 4.05e-99 GB ABD22328 "thermonuclease precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 228 100.00 100.00 4.05e-99 GB ABD29945 "thermonuclease precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 228 100.00 100.00 4.05e-99 GB ABE02272 "nuclease [Staphylococcus aureus]" 100.00 227 99.30 99.30 1.90e-98 PRF 1109959A nuclease,staphylococcal 100.00 242 99.30 99.30 9.23e-98 PRF 710414A nuclease 100.00 149 99.30 99.30 1.95e-97 REF WP_000141556 "thermonuclease [Staphylococcus aureus]" 100.00 228 100.00 100.00 4.56e-99 REF WP_000141557 "thermonuclease [Staphylococcus aureus]" 100.00 228 99.30 99.30 1.31e-98 REF WP_001548082 "thermonuclease [Staphylococcus aureus]" 100.00 228 100.00 100.00 4.05e-99 REF WP_001566557 "thermonuclease [Staphylococcus aureus]" 100.00 228 100.00 100.00 3.92e-99 REF WP_001574556 "thermonuclease [Staphylococcus aureus]" 100.00 228 100.00 100.00 3.11e-99 SP P00644 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains:" 100.00 231 99.30 99.30 7.96e-98 SP Q5HHM4 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 4.05e-99 SP Q6GB41 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 4.27e-99 SP Q6GIK1 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 100.00 100.00 3.15e-99 SP Q7A6P2 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.30 99.30 1.31e-98 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $micrococcal_nuclease . 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 $micrococcal_nuclease 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . na temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TMS C . . . 0 . . . . . $entry_citation $entry_citation TSP H . . . 0 . . . . . $entry_citation $entry_citation 'liquid ammonia' N . . . 0 . . . . . $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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'micrococcal 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 . 7 LEU CA C 53.3 . 1 2 . 7 LEU HA H 4.56 . 1 3 . 7 LEU HB2 H 1.78 . 1 4 . 7 LEU HB3 H 1.78 . 1 5 . 7 LEU HG H 1.84 . 1 6 . 7 LEU HD1 H 1.01 . 2 7 . 7 LEU HD2 H .93 . 2 8 . 8 HIS CA C 53.4 . 1 9 . 8 HIS HA H 5.03 . 1 10 . 8 HIS CB C 29.5 . 1 11 . 8 HIS CG C 129.9 . 1 12 . 8 HIS HB2 H 3.34 . 2 13 . 8 HIS HB3 H 3.26 . 2 14 . 8 HIS CD2 C 118.7 . 1 15 . 8 HIS CE1 C 135.1 . 1 16 . 8 HIS HD2 H 7.34 . 1 17 . 8 HIS HE1 H 8.65 . 1 18 . 9 LYS CA C 54.3 . 1 19 . 9 LYS HA H 4.82 . 1 20 . 9 LYS HB2 H 1.53 . 1 21 . 9 LYS HB3 H 1.53 . 1 22 . 10 GLU CA C 51.9 . 1 23 . 10 GLU HA H 5.08 . 1 24 . 10 GLU HB2 H 2.16 . 1 25 . 10 GLU HB3 H 2.16 . 1 26 . 11 PRO CA C 61.7 . 1 27 . 11 PRO HB2 H 2.54 . 1 28 . 11 PRO HB3 H 2.54 . 1 29 . 11 PRO CD C 49.2 . 1 30 . 12 ALA CA C 50 . 1 31 . 12 ALA HA H 5.02 . 1 32 . 12 ALA CB C 18 . 1 33 . 12 ALA HB H 1.34 . 1 34 . 13 THR CA C 59.1 . 1 35 . 13 THR HA H 4.73 . 1 36 . 13 THR CB C 70 . 1 37 . 13 THR CG2 C 20.7 . 1 38 . 13 THR HB H 4.12 . 1 39 . 13 THR HG2 H 1.3 . 1 40 . 14 LEU CA C 55.2 . 1 41 . 14 LEU HA H 4.15 . 1 42 . 14 LEU CG C 25.4 . 1 43 . 14 LEU HB2 H 1.95 . 1 44 . 14 LEU HB3 H 1.95 . 1 45 . 14 LEU CD1 C 23.4 . 2 46 . 14 LEU CD2 C 21.8 . 2 47 . 14 LEU HG H 1.25 . 1 48 . 14 LEU HD1 H .89 . 2 49 . 14 LEU HD2 H .73 . 2 50 . 15 ILE CA C 62.6 . 1 51 . 15 ILE HA H 4.25 . 1 52 . 15 ILE CG2 C 15.3 . 1 53 . 15 ILE HB H 1.37 . 1 54 . 15 ILE CD1 C 12.8 . 1 55 . 15 ILE HG2 H .92 . 1 56 . 15 ILE HD1 H .83 . 1 57 . 16 LYS HA H 4.42 . 1 58 . 16 LYS HB2 H 1.88 . 2 59 . 16 LYS HB3 H 1.76 . 2 60 . 17 ALA CA C 50.8 . 1 61 . 17 ALA HA H 4.49 . 1 62 . 17 ALA CB C 17 . 1 63 . 17 ALA HB H 1.41 . 1 64 . 18 ILE CA C 61.8 . 1 65 . 18 ILE HA H 4.11 . 1 66 . 18 ILE CG2 C 15.3 . 1 67 . 18 ILE HB H 1.64 . 1 68 . 18 ILE CD1 C 11.9 . 1 69 . 18 ILE HG12 H 1.45 . 2 70 . 18 ILE HG13 H 1.08 . 2 71 . 18 ILE HG2 H .84 . 1 72 . 18 ILE HD1 H .78 . 1 73 . 19 ASP HA H 4.26 . 1 74 . 19 ASP HB2 H 2.08 . 1 75 . 19 ASP HB3 H 2.08 . 1 76 . 20 GLY CA C 46 . 1 77 . 20 GLY HA2 H 3.6 . 2 78 . 20 GLY HA3 H 3.82 . 2 79 . 21 ASP HA H 4.96 . 1 80 . 22 THR CA C 60.1 . 1 81 . 22 THR HA H 5.65 . 1 82 . 22 THR CB C 68.9 . 1 83 . 22 THR CG2 C 20.6 . 1 84 . 22 THR HB H 3.77 . 1 85 . 22 THR HG2 H 1.1 . 1 86 . 23 VAL CA C 58.5 . 1 87 . 23 VAL HA H 4.67 . 1 88 . 23 VAL CG1 C 20.6 . 2 89 . 23 VAL CG2 C 18.6 . 2 90 . 23 VAL HB H 1.92 . 1 91 . 23 VAL HG1 H .85 . 2 92 . 23 VAL HG2 H .79 . 2 93 . 24 LYS CA C 54.3 . 1 94 . 24 LYS HA H 5.45 . 1 95 . 24 LYS HB2 H 1.99 . 1 96 . 24 LYS HB3 H 1.99 . 1 97 . 25 LEU CA C 51.5 . 1 98 . 25 LEU HA H 5.24 . 1 99 . 25 LEU HB2 H 1.78 . 1 100 . 25 LEU HB3 H 1.78 . 1 101 . 25 LEU CD1 C 24 . 1 102 . 25 LEU CD2 C 24 . 1 103 . 25 LEU HG H 1.52 . 1 104 . 25 LEU HD1 H .03 . 1 105 . 25 LEU HD2 H .03 . 1 106 . 26 MET CA C 53.4 . 1 107 . 26 MET HA H 4.89 . 1 108 . 26 MET HB2 H 2.27 . 2 109 . 26 MET HB3 H 1.76 . 2 110 . 26 MET CE C 15.3 . 1 111 . 26 MET HE H 1.97 . 1 112 . 27 TYR CA C 55.3 . 1 113 . 27 TYR HA H 5.07 . 1 114 . 27 TYR CG C 127.4 . 1 115 . 27 TYR HB2 H 3.18 . 2 116 . 27 TYR HB3 H 3.01 . 2 117 . 27 TYR CD1 C 132.2 . 1 118 . 27 TYR CD2 C 132.2 . 1 119 . 27 TYR CE1 C 116.8 . 1 120 . 27 TYR HD1 H 7.35 . 1 121 . 27 TYR CE2 C 116.8 . 1 122 . 27 TYR HD2 H 7.35 . 1 123 . 27 TYR CZ C 156.9 . 1 124 . 27 TYR HE1 H 6.93 . 1 125 . 27 TYR HE2 H 6.93 . 1 126 . 28 LYS CA C 55.8 . 1 127 . 28 LYS HA H 3.62 . 1 128 . 28 LYS HB2 H 1.41 . 1 129 . 28 LYS HB3 H 1.41 . 1 130 . 29 GLY CA C 44 . 1 131 . 29 GLY HA2 H 3.58 . 2 132 . 29 GLY HA3 H 4.14 . 2 133 . 30 GLN CA C 50.8 . 1 134 . 30 GLN HA H 5.06 . 1 135 . 30 GLN HB2 H 2.19 . 2 136 . 30 GLN HB3 H 2.08 . 2 137 . 31 PRO CA C 61.1 . 1 138 . 31 PRO HB2 H 1.94 . 1 139 . 31 PRO HB3 H 1.94 . 1 140 . 31 PRO CD C 49.3 . 1 141 . 32 MET CA C 54.3 . 1 142 . 32 MET HA H 4.68 . 1 143 . 32 MET HB2 H 2.12 . 2 144 . 32 MET HB3 H 2.01 . 2 145 . 32 MET CE C 15.4 . 1 146 . 32 MET HE H 1.89 . 1 147 . 33 THR CA C 62.2 . 1 148 . 33 THR HA H 4.58 . 1 149 . 33 THR CB C 67.1 . 1 150 . 33 THR HB H 3.99 . 1 151 . 33 THR HG2 H 1.03 . 1 152 . 34 PHE CA C 55.8 . 1 153 . 34 PHE HA H 4.99 . 1 154 . 34 PHE CB C 40.9 . 1 155 . 34 PHE HB2 H 2.87 . 1 156 . 34 PHE HB3 H 2.87 . 1 157 . 34 PHE CD1 C 129.7 . 1 158 . 34 PHE CD2 C 129.7 . 1 159 . 34 PHE CE1 C 129.7 . 1 160 . 34 PHE HD1 H 6.92 . 1 161 . 34 PHE CE2 C 129.7 . 1 162 . 34 PHE HD2 H 6.92 . 1 163 . 34 PHE CZ C 128.1 . 1 164 . 34 PHE HE1 H 6.92 . 1 165 . 34 PHE HE2 H 6.92 . 1 166 . 34 PHE HZ H 6.64 . 1 167 . 35 ARG CA C 51.1 . 1 168 . 35 ARG HA H 5.25 . 1 169 . 35 ARG HB2 H 1.85 . 1 170 . 35 ARG HB3 H 1.85 . 1 171 . 36 LEU CA C 53.8 . 1 172 . 36 LEU CG C 26.6 . 1 173 . 36 LEU CD1 C 25 . 2 174 . 36 LEU CD2 C 22.8 . 2 175 . 36 LEU HG H 1.65 . 1 176 . 36 LEU HD1 H .79 . 2 177 . 36 LEU HD2 H .72 . 2 178 . 37 LEU CA C 54.6 . 1 179 . 37 LEU CG C 26.2 . 1 180 . 37 LEU CD1 C 25.3 . 2 181 . 37 LEU CD2 C 23.9 . 2 182 . 37 LEU HG H 1.29 . 1 183 . 37 LEU HD1 H .92 . 2 184 . 37 LEU HD2 H .57 . 2 185 . 38 LEU CA C 55.7 . 1 186 . 38 LEU CD1 C 25.5 . 2 187 . 38 LEU CD2 C 23.2 . 2 188 . 38 LEU HG H 1.8 . 1 189 . 38 LEU HD1 H 1.11 . 2 190 . 38 LEU HD2 H 1.06 . 2 191 . 39 VAL CA C 57.5 . 1 192 . 39 VAL HA H 5.23 . 1 193 . 39 VAL CG1 C 20.3 . 2 194 . 39 VAL CG2 C 18.6 . 2 195 . 39 VAL HB H 1.88 . 1 196 . 39 VAL HG1 H .9 . 2 197 . 39 VAL HG2 H .82 . 2 198 . 40 ASP HA H 5.15 . 1 199 . 40 ASP HB2 H 2.52 . 2 200 . 40 ASP HB3 H 2.35 . 2 201 . 41 THR CA C 57.1 . 1 202 . 41 THR HA H 4.84 . 1 203 . 41 THR CB C 66.7 . 1 204 . 41 THR CG2 C 21.3 . 1 205 . 41 THR HB H 4.19 . 1 206 . 41 THR HG2 H 1.15 . 1 207 . 42 PRO CD C 49.1 . 1 208 . 44 THR CA C 60.9 . 1 209 . 44 THR HA H 4.42 . 1 210 . 44 THR CB C 68.1 . 1 211 . 44 THR CG2 C 20.6 . 1 212 . 44 THR HB H 4.3 . 1 213 . 44 THR HG2 H 1.16 . 1 214 . 46 HIS CA C 52.5 . 1 215 . 46 HIS HA H 4.94 . 1 216 . 46 HIS CB C 28.2 . 1 217 . 46 HIS CG C 130.2 . 1 218 . 46 HIS HB2 H 3.18 . 2 219 . 46 HIS HB3 H 3.11 . 2 220 . 46 HIS CD2 C 118.6 . 1 221 . 46 HIS CE1 C 135.6 . 1 222 . 46 HIS HD2 H 7.28 . 1 223 . 46 HIS HE1 H 8.33 . 1 224 . 47 PRO CD C 49.1 . 1 225 . 50 GLY CA C 44.1 . 1 226 . 50 GLY HA2 H 3.81 . 2 227 . 50 GLY HA3 H 4.14 . 2 228 . 51 VAL CA C 60.8 . 1 229 . 51 VAL HG1 H .98 . 2 230 . 51 VAL HG2 H .96 . 2 231 . 54 TYR CG C 129.9 . 1 232 . 54 TYR CD1 C 130.9 . 1 233 . 54 TYR CD2 C 130.9 . 1 234 . 54 TYR CE1 C 117 . 1 235 . 54 TYR HD1 H 6.89 . 1 236 . 54 TYR CE2 C 117 . 1 237 . 54 TYR HD2 H 6.89 . 1 238 . 54 TYR CZ C 155.9 . 1 239 . 54 TYR HE1 H 6.76 . 1 240 . 54 TYR HE2 H 6.76 . 1 241 . 55 GLY CA C 47.1 . 1 242 . 55 GLY HA2 H 3.87 . 1 243 . 55 GLY HA3 H 3.87 . 1 244 . 56 PRO CD C 48.1 . 1 245 . 58 ALA CA C 54.3 . 1 246 . 58 ALA HA H 4.18 . 1 247 . 58 ALA CB C 16.7 . 1 248 . 58 ALA HB H 1.73 . 1 249 . 59 SER CA C 58.1 . 1 250 . 59 SER CB C 64.4 . 1 251 . 60 ALA CA C 53.5 . 1 252 . 60 ALA HA H 4.08 . 1 253 . 60 ALA CB C 16.8 . 1 254 . 60 ALA HB H 1.54 . 1 255 . 61 PHE CA C 60.3 . 1 256 . 61 PHE HA H 4.06 . 1 257 . 61 PHE CB C 38.3 . 1 258 . 61 PHE CG C 136.4 . 1 259 . 61 PHE HB2 H 3.34 . 2 260 . 61 PHE HB3 H 3.17 . 2 261 . 61 PHE CD1 C 130.8 . 1 262 . 61 PHE CD2 C 130.8 . 1 263 . 61 PHE CE1 C 129.1 . 1 264 . 61 PHE HD1 H 7.14 . 1 265 . 61 PHE CE2 C 129.1 . 1 266 . 61 PHE HD2 H 7.14 . 1 267 . 61 PHE CZ C 128.4 . 1 268 . 61 PHE HE1 H 7.23 . 1 269 . 61 PHE HE2 H 7.23 . 1 270 . 61 PHE HZ H 7.23 . 1 271 . 62 THR CA C 66.1 . 1 272 . 62 THR HA H 3.58 . 1 273 . 62 THR CB C 66.7 . 1 274 . 62 THR CG2 C 20.7 . 1 275 . 62 THR HB H 4.14 . 1 276 . 62 THR HG2 H 1.03 . 1 277 . 63 LYS CA C 58.8 . 1 278 . 63 LYS HA H 3.58 . 1 279 . 63 LYS HB2 H 1.78 . 1 280 . 63 LYS HB3 H 1.78 . 1 281 . 64 LYS CA C 57.7 . 1 282 . 64 LYS HA H 3.94 . 1 283 . 64 LYS HB2 H 1.74 . 1 284 . 64 LYS HB3 H 1.74 . 1 285 . 65 MET CA C 58.1 . 1 286 . 65 MET HA H 3.93 . 1 287 . 65 MET HB2 H 1.79 . 1 288 . 65 MET HB3 H 1.79 . 1 289 . 65 MET CE C 16.3 . 1 290 . 65 MET HE H 1.95 . 1 291 . 66 VAL CA C 62.8 . 1 292 . 66 VAL HA H 4.16 . 1 293 . 66 VAL HB H 2.17 . 1 294 . 66 VAL HG1 H 1.16 . 2 295 . 66 VAL HG2 H .9 . 2 296 . 67 GLU HA H 3.97 . 1 297 . 67 GLU HB2 H 2.07 . 1 298 . 67 GLU HB3 H 2.07 . 1 299 . 68 ASN HA H 4.71 . 1 300 . 68 ASN HB2 H 2.81 . 2 301 . 68 ASN HB3 H 2.76 . 2 302 . 69 ALA CA C 49.9 . 1 303 . 69 ALA CB C 18 . 1 304 . 69 ALA HB H 1.34 . 1 305 . 70 LYS CA C 56.3 . 1 306 . 70 LYS HA H 4.38 . 1 307 . 70 LYS HB2 H 2.04 . 1 308 . 70 LYS HB3 H 2.04 . 1 309 . 71 LYS CA C 53.9 . 1 310 . 71 LYS HA H 4.68 . 1 311 . 71 LYS HB2 H 1.84 . 2 312 . 71 LYS HB3 H 1.7 . 2 313 . 72 ILE CA C 57.1 . 1 314 . 72 ILE HA H 5.27 . 1 315 . 72 ILE CG2 C 16.1 . 1 316 . 72 ILE HB H 1.89 . 1 317 . 72 ILE CD1 C 11.3 . 1 318 . 72 ILE HG12 H 1.17 . 1 319 . 72 ILE HG13 H 1.17 . 1 320 . 72 ILE HG2 H .67 . 1 321 . 72 ILE HD1 H .89 . 1 322 . 73 GLU CA C 52.3 . 1 323 . 73 GLU HA H 5.26 . 1 324 . 73 GLU HB2 H 1.74 . 1 325 . 73 GLU HB3 H 1.74 . 1 326 . 74 VAL CA C 58.2 . 1 327 . 74 VAL HA H 4.59 . 1 328 . 74 VAL CG1 C 20 . 2 329 . 74 VAL CG2 C 18.9 . 2 330 . 74 VAL HB H 1.32 . 1 331 . 74 VAL HG1 H .27 . 2 332 . 74 VAL HG2 H .13 . 2 333 . 75 GLU CA C 53 . 1 334 . 75 GLU HA H 5.15 . 1 335 . 75 GLU HB2 H 2.9 . 1 336 . 75 GLU HB3 H 2.9 . 1 337 . 76 PHE CA C 57.9 . 1 338 . 76 PHE HA H 4.81 . 1 339 . 76 PHE CB C 38.4 . 1 340 . 76 PHE CG C 138.6 . 1 341 . 76 PHE HB2 H 2.93 . 1 342 . 76 PHE HB3 H 2.93 . 1 343 . 76 PHE CD1 C 131.2 . 1 344 . 76 PHE CD2 C 131.2 . 1 345 . 76 PHE CE1 C 129.7 . 1 346 . 76 PHE HD1 H 7.7 . 1 347 . 76 PHE CE2 C 129.7 . 1 348 . 76 PHE HD2 H 7.7 . 1 349 . 76 PHE CZ C 127.3 . 1 350 . 76 PHE HE1 H 7.3 . 1 351 . 76 PHE HE2 H 7.3 . 1 352 . 76 PHE HZ H 6.82 . 1 353 . 77 ASP CA C 50.4 . 1 354 . 77 ASP HA H 5.29 . 1 355 . 77 ASP HB2 H 3.78 . 1 356 . 77 ASP HB3 H 3.78 . 1 357 . 78 LYS CA C 56.3 . 1 358 . 78 LYS HA H 4.25 . 1 359 . 78 LYS HB2 H 1.93 . 1 360 . 78 LYS HB3 H 1.93 . 1 361 . 79 GLY CA C 43.1 . 1 362 . 79 GLY HA2 H 3.31 . 2 363 . 79 GLY HA3 H 4.38 . 2 364 . 80 GLN HA H 4.17 . 1 365 . 81 ARG CA C 55.6 . 1 366 . 81 ARG HA H 4.17 . 1 367 . 82 THR CA C 56.7 . 1 368 . 82 THR HA H 5.6 . 1 369 . 82 THR CB C 71.1 . 1 370 . 82 THR CG2 C 19.8 . 1 371 . 82 THR HB H 3.91 . 1 372 . 82 THR HG2 H .96 . 1 373 . 83 ASP HA H 4.72 . 1 374 . 84 LYS CA C 56.6 . 1 375 . 84 LYS HB2 H 1.64 . 1 376 . 84 LYS HB3 H 1.64 . 1 377 . 84 LYS HG2 H .56 . 1 378 . 84 LYS HG3 H .56 . 1 379 . 84 LYS HD2 H 1.04 . 1 380 . 84 LYS HD3 H 1.04 . 1 381 . 85 TYR CA C 55.5 . 1 382 . 85 TYR HA H 4.62 . 1 383 . 85 TYR CG C 129.4 . 1 384 . 85 TYR HB2 H 2.81 . 1 385 . 85 TYR HB3 H 2.81 . 1 386 . 85 TYR CD1 C 131.6 . 1 387 . 85 TYR CD2 C 131.6 . 1 388 . 85 TYR CE1 C 116.7 . 1 389 . 85 TYR HD1 H 7.07 . 1 390 . 85 TYR CE2 C 116.7 . 1 391 . 85 TYR HD2 H 7.07 . 1 392 . 85 TYR CZ C 155.7 . 1 393 . 85 TYR HE1 H 6.84 . 1 394 . 85 TYR HE2 H 6.84 . 1 395 . 86 GLY CA C 43.9 . 1 396 . 86 GLY HA2 H 3.63 . 2 397 . 86 GLY HA3 H 4.23 . 2 398 . 87 ARG CA C 53.7 . 1 399 . 87 ARG HA H 4.47 . 1 400 . 88 GLY CA C 43.4 . 1 401 . 88 GLY HA2 H 2.73 . 2 402 . 88 GLY HA3 H 4.48 . 2 403 . 89 LEU CA C 51.6 . 1 404 . 89 LEU HA H 5.13 . 1 405 . 89 LEU HB2 H 1.77 . 1 406 . 89 LEU HB3 H 1.77 . 1 407 . 89 LEU CD1 C 23.9 . 1 408 . 89 LEU CD2 C 23.9 . 1 409 . 89 LEU HG H 1.51 . 1 410 . 89 LEU HD1 H .7 . 1 411 . 89 LEU HD2 H .7 . 1 412 . 90 ALA CA C 49.2 . 1 413 . 90 ALA HA H 4.85 . 1 414 . 90 ALA CB C 22.6 . 1 415 . 90 ALA HB H .81 . 1 416 . 91 TYR CA C 56.3 . 1 417 . 91 TYR HA H 4.65 . 1 418 . 91 TYR HB2 H 3.43 . 1 419 . 91 TYR HB3 H 3.43 . 1 420 . 91 TYR CE1 C 117.2 . 1 421 . 91 TYR HD1 H 7.3 . 1 422 . 91 TYR CE2 C 117.2 . 1 423 . 91 TYR HD2 H 7.3 . 1 424 . 91 TYR HE1 H 6.58 . 1 425 . 91 TYR HE2 H 6.58 . 1 426 . 92 ILE CA C 57.1 . 1 427 . 92 ILE HA H 4.95 . 1 428 . 92 ILE CG2 C 15.1 . 1 429 . 92 ILE HB H 1.49 . 1 430 . 92 ILE CD1 C 10.7 . 1 431 . 92 ILE HG12 H 1.08 . 2 432 . 92 ILE HG13 H .97 . 2 433 . 92 ILE HG2 H .66 . 1 434 . 92 ILE HD1 H .34 . 1 435 . 93 TYR CA C 54.8 . 1 436 . 93 TYR HA H 5.1 . 1 437 . 93 TYR HB2 H 2.84 . 1 438 . 93 TYR HB3 H 2.84 . 1 439 . 93 TYR CD1 C 130.9 . 1 440 . 93 TYR CD2 C 130.9 . 1 441 . 93 TYR CE1 C 116.4 . 1 442 . 93 TYR HD1 H 6.65 . 1 443 . 93 TYR CE2 C 116.4 . 1 444 . 93 TYR HD2 H 6.65 . 1 445 . 93 TYR CZ C 156.6 . 1 446 . 93 TYR HE1 H 6.74 . 1 447 . 93 TYR HE2 H 6.74 . 1 448 . 94 ALA CA C 48.3 . 1 449 . 94 ALA HA H 4.99 . 1 450 . 94 ALA CB C 19.4 . 1 451 . 94 ALA HB H 1.14 . 1 452 . 95 ASP HA H 4.44 . 1 453 . 95 ASP HB2 H 2.75 . 1 454 . 95 ASP HB3 H 2.75 . 1 455 . 96 GLY CA C 43.7 . 1 456 . 96 GLY HA2 H 3.66 . 2 457 . 96 GLY HA3 H 4.23 . 2 458 . 97 LYS CA C 52.8 . 1 459 . 97 LYS HA H 4.67 . 1 460 . 97 LYS HB2 H 1.86 . 2 461 . 97 LYS HB3 H 1.75 . 2 462 . 98 MET CA C 54.5 . 1 463 . 98 MET HA H 3.85 . 1 464 . 98 MET HB2 H 1.99 . 1 465 . 98 MET HB3 H 1.99 . 1 466 . 98 MET CE C 12.9 . 1 467 . 98 MET HE H 1.4 . 1 468 . 99 VAL CA C 60.5 . 1 469 . 99 VAL HA H 3.74 . 1 470 . 99 VAL CG1 C 19.3 . 1 471 . 99 VAL CG2 C 19.3 . 1 472 . 99 VAL HB H 1.86 . 1 473 . 99 VAL HG1 H 1.07 . 2 474 . 99 VAL HG2 H .98 . 2 475 . 100 ASN HA H 4.06 . 1 476 . 100 ASN HB2 H 2.9 . 2 477 . 100 ASN HB3 H 2.74 . 2 478 . 101 GLU CA C 58 . 1 479 . 101 GLU HA H 3.7 . 1 480 . 101 GLU HB2 H 2.26 . 2 481 . 101 GLU HB3 H 1.94 . 2 482 . 102 ALA CA C 53.8 . 1 483 . 102 ALA CB C 16.8 . 1 484 . 102 ALA HB H 1.7 . 1 485 . 103 LEU CA C 56.5 . 1 486 . 103 LEU HA H 3.34 . 1 487 . 103 LEU HB2 H 1.7 . 1 488 . 103 LEU HB3 H 1.7 . 1 489 . 103 LEU CD1 C 23.1 . 1 490 . 103 LEU CD2 C 23.1 . 1 491 . 103 LEU HG H 1.59 . 1 492 . 103 LEU HD1 H .81 . 1 493 . 103 LEU HD2 H .81 . 1 494 . 104 VAL CA C 63.5 . 1 495 . 104 VAL HA H 3.92 . 1 496 . 104 VAL CG1 C 20.2 . 1 497 . 104 VAL CG2 C 20.2 . 1 498 . 104 VAL HB H 2.1 . 1 499 . 104 VAL HG1 H 1.04 . 2 500 . 104 VAL HG2 H 1.01 . 2 501 . 105 ARG CA C 55.5 . 1 502 . 105 ARG HA H 4.13 . 1 503 . 105 ARG HB2 H 2.01 . 1 504 . 105 ARG HB3 H 2.01 . 1 505 . 106 GLN HA H 4.34 . 1 506 . 106 GLN HB2 H 2 . 2 507 . 106 GLN HB3 H 1.47 . 2 508 . 106 GLN HG2 H 2.38 . 1 509 . 106 GLN HG3 H 2.38 . 1 510 . 107 GLY CA C 44.9 . 1 511 . 107 GLY HA2 H 4.01 . 2 512 . 107 GLY HA3 H 4.28 . 2 513 . 108 LEU CA C 51.9 . 1 514 . 108 LEU HA H 4.36 . 1 515 . 108 LEU HB2 H 1.47 . 1 516 . 108 LEU HB3 H 1.47 . 1 517 . 108 LEU CD1 C 24.3 . 2 518 . 108 LEU CD2 C 21.3 . 2 519 . 108 LEU HG H 1.23 . 1 520 . 108 LEU HD1 H .78 . 2 521 . 108 LEU HD2 H .48 . 2 522 . 109 ALA CA C 48.8 . 1 523 . 109 ALA HA H 4.44 . 1 524 . 109 ALA CB C 20.2 . 1 525 . 109 ALA HB H 1.08 . 1 526 . 110 LYS CA C 52.5 . 1 527 . 110 LYS HA H 5.11 . 1 528 . 110 LYS HB2 H 1.88 . 1 529 . 110 LYS HB3 H 1.88 . 1 530 . 111 VAL CA C 61.9 . 1 531 . 111 VAL HB H 2 . 1 532 . 111 VAL HG1 H .98 . 2 533 . 111 VAL HG2 H .92 . 2 534 . 112 ALA CA C 49.6 . 1 535 . 112 ALA HA H 4.23 . 1 536 . 112 ALA CB C 20.8 . 1 537 . 112 ALA HB H 1.01 . 1 538 . 113 TYR CA C 56.8 . 1 539 . 113 TYR HA H 3.97 . 1 540 . 113 TYR CG C 129.9 . 1 541 . 113 TYR HB2 H 3.04 . 1 542 . 113 TYR HB3 H 3.04 . 1 543 . 113 TYR CD1 C 131.7 . 1 544 . 113 TYR CD2 C 131.7 . 1 545 . 113 TYR CE1 C 116.6 . 1 546 . 113 TYR HD1 H 6.97 . 1 547 . 113 TYR CE2 C 116.6 . 1 548 . 113 TYR HD2 H 6.97 . 1 549 . 113 TYR CZ C 155.5 . 1 550 . 113 TYR HE1 H 6.76 . 1 551 . 113 TYR HE2 H 6.76 . 1 552 . 114 VAL CA C 60.5 . 1 553 . 114 VAL HA H 3.75 . 1 554 . 114 VAL CG1 C 20.6 . 2 555 . 114 VAL CG2 C 19.1 . 2 556 . 114 VAL HB H 1.86 . 1 557 . 114 VAL HG1 H .75 . 2 558 . 114 VAL HG2 H .72 . 2 559 . 115 TYR CA C 53.5 . 1 560 . 115 TYR HA H 4.84 . 1 561 . 115 TYR CG C 129.6 . 1 562 . 115 TYR HB2 H 3.05 . 1 563 . 115 TYR HB3 H 3.05 . 1 564 . 115 TYR CD1 C 132.2 . 1 565 . 115 TYR CD2 C 132.2 . 1 566 . 115 TYR CE1 C 116.5 . 1 567 . 115 TYR HD1 H 7.2 . 1 568 . 115 TYR CE2 C 116.5 . 1 569 . 115 TYR HD2 H 7.2 . 1 570 . 115 TYR CZ C 155.6 . 1 571 . 115 TYR HE1 H 6.87 . 1 572 . 115 TYR HE2 H 6.87 . 1 573 . 116 LYS CA C 54.6 . 1 574 . 116 LYS HA H 3.97 . 1 575 . 116 LYS HB2 H 1.76 . 1 576 . 116 LYS HB3 H 1.76 . 1 577 . 118 ASN CA C 50.1 . 1 578 . 118 ASN HA H 5.29 . 1 579 . 118 ASN HB2 H 3.08 . 1 580 . 118 ASN HB3 H 3.08 . 1 581 . 119 ASN CA C 50.6 . 1 582 . 119 ASN HA H 4.91 . 1 583 . 120 THR CA C 67.5 . 1 584 . 120 THR HA H 3.88 . 1 585 . 120 THR CB C 65.1 . 1 586 . 120 THR CG2 C 20.1 . 1 587 . 120 THR HB H 3.81 . 1 588 . 120 THR HG2 H .76 . 1 589 . 121 HIS CA C 51.9 . 1 590 . 121 HIS HA H 5.48 . 1 591 . 121 HIS HB2 H 3.26 . 2 592 . 121 HIS HB3 H 2.35 . 2 593 . 121 HIS CD2 C 117.8 . 1 594 . 121 HIS CE1 C 136.3 . 1 595 . 121 HIS HD2 H 4.33 . 1 596 . 121 HIS HE1 H 7.91 . 1 597 . 122 GLU CA C 59.7 . 1 598 . 122 GLU HA H 3.71 . 1 599 . 122 GLU HB2 H 2.21 . 1 600 . 122 GLU HB3 H 2.21 . 1 601 . 123 GLN HA H 4.01 . 1 602 . 123 GLN HB2 H 2.14 . 2 603 . 123 GLN HB3 H 1.99 . 2 604 . 124 LEU CA C 56.7 . 1 605 . 124 LEU HA H 4.1 . 1 606 . 124 LEU CG C 25.6 . 1 607 . 124 LEU HB2 H 1.8 . 1 608 . 124 LEU HB3 H 1.8 . 1 609 . 124 LEU CD1 C 24.1 . 2 610 . 124 LEU CD2 C 22.4 . 2 611 . 124 LEU HG H 1.5 . 1 612 . 124 LEU HD1 H .89 . 2 613 . 124 LEU HD2 H .75 . 2 614 . 125 LEU CA C 57.2 . 1 615 . 125 LEU HA H 4.03 . 1 616 . 125 LEU CG C 27.7 . 1 617 . 125 LEU HB2 H 1.88 . 1 618 . 125 LEU HB3 H 1.88 . 1 619 . 125 LEU CD1 C 22.6 . 1 620 . 125 LEU CD2 C 22.6 . 1 621 . 125 LEU HG H 1.81 . 1 622 . 125 LEU HD1 H .93 . 2 623 . 125 LEU HD2 H .79 . 2 624 . 126 ARG CA C 58.8 . 1 625 . 126 ARG HA H 4.04 . 1 626 . 126 ARG HB2 H 1.98 . 1 627 . 126 ARG HB3 H 1.98 . 1 628 . 127 LYS CA C 58.3 . 1 629 . 127 LYS HA H 4.16 . 1 630 . 127 LYS HB2 H 2.04 . 1 631 . 127 LYS HB3 H 2.04 . 1 632 . 128 SER HA H 4.32 . 1 633 . 128 SER HB2 H 4.1 . 1 634 . 128 SER HB3 H 4.1 . 1 635 . 129 GLU HA H 3.93 . 1 636 . 129 GLU HB2 H 2.21 . 1 637 . 129 GLU HB3 H 2.21 . 1 638 . 130 ALA CA C 53.4 . 1 639 . 130 ALA HA H 3.86 . 1 640 . 130 ALA CB C 16.2 . 1 641 . 130 ALA HB H 1.51 . 1 642 . 131 GLN HA H 4.01 . 1 643 . 131 GLN HB2 H 2.21 . 1 644 . 131 GLN HB3 H 2.21 . 1 645 . 132 ALA CA C 54.2 . 1 646 . 132 ALA HA H 3.97 . 1 647 . 132 ALA CB C 17 . 1 648 . 132 ALA HB H 1.77 . 1 649 . 133 LYS CA C 58 . 1 650 . 133 LYS HA H 3.42 . 1 651 . 133 LYS HB2 H 1.26 . 2 652 . 133 LYS HB3 H .78 . 2 653 . 133 LYS HG2 H .14 . 1 654 . 133 LYS HG3 H .14 . 1 655 . 133 LYS HD2 H .46 . 1 656 . 133 LYS HD3 H .46 . 1 657 . 134 LYS CA C 57.7 . 1 658 . 134 LYS HA H 3.98 . 1 659 . 134 LYS HB2 H 1.96 . 1 660 . 134 LYS HB3 H 1.96 . 1 661 . 135 GLU CA C 55.1 . 1 662 . 135 GLU HA H 4.07 . 1 663 . 135 GLU HB2 H 2.05 . 1 664 . 135 GLU HB3 H 2.05 . 1 665 . 136 LYS CA C 55.2 . 1 666 . 136 LYS HA H 3.57 . 1 667 . 136 LYS HB2 H 2.08 . 1 668 . 136 LYS HB3 H 2.08 . 1 669 . 137 LEU CA C 53.5 . 1 670 . 137 LEU HA H 4.21 . 1 671 . 137 LEU CG C 25.1 . 1 672 . 137 LEU HB2 H 1.54 . 1 673 . 137 LEU HB3 H 1.54 . 1 674 . 137 LEU CD1 C 23.8 . 2 675 . 137 LEU CD2 C 21.6 . 2 676 . 137 LEU HG H 1.67 . 1 677 . 137 LEU HD1 H 1 . 2 678 . 137 LEU HD2 H .85 . 2 679 . 138 ASN HA H 3.93 . 1 680 . 138 ASN HB2 H 2.85 . 1 681 . 138 ASN HB3 H 2.85 . 1 682 . 139 ILE CA C 64.2 . 1 683 . 139 ILE HA H 3.35 . 1 684 . 139 ILE CG2 C 13.9 . 1 685 . 139 ILE HB H 1.1 . 1 686 . 139 ILE CD1 C 12 . 1 687 . 139 ILE HG12 H .51 . 1 688 . 139 ILE HG13 H .51 . 1 689 . 139 ILE HG2 H .17 . 1 690 . 139 ILE HD1 H .05 . 1 691 . 140 TRP CA C 53.2 . 1 692 . 140 TRP HA H 4.91 . 1 693 . 140 TRP CB C 28.4 . 1 694 . 140 TRP CG C 109.7 . 1 695 . 140 TRP HB2 H 3.71 . 2 696 . 140 TRP HB3 H 2.85 . 2 697 . 140 TRP CD1 C 126.5 . 1 698 . 140 TRP CD2 C 127.2 . 1 699 . 140 TRP HD1 H 7.01 . 1 700 . 140 TRP CE2 C 138.4 . 1 701 . 140 TRP CE3 C 119.7 . 1 702 . 140 TRP CZ2 C 113.3 . 1 703 . 140 TRP CZ3 C 119.7 . 1 704 . 140 TRP HE3 H 7.68 . 1 705 . 140 TRP CH2 C 122.4 . 1 706 . 140 TRP HZ2 H 7.51 . 1 707 . 140 TRP HZ3 H 7.09 . 1 708 . 140 TRP HH2 H 7.13 . 1 709 . 140 TRP N N 120.8 . 1 710 . 141 SER CA C 58.3 . 1 711 . 141 SER HA H 4.24 . 1 712 . 142 GLU HB2 H 1.97 . 1 713 . 142 GLU HB3 H 1.97 . 1 714 . 143 ASP HA H 4.7 . 1 715 . 143 ASP HB2 H 2.7 . 1 716 . 143 ASP HB3 H 2.7 . 1 stop_ save_