data_1875 #Corrected using PDB structure: 1F2MA # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 1.45 N/A N/A N/A N/A # #bmr1875.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr1875.str file): #HA CA CB CO N HN #N/A +1.45 N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.02 +/-0.17 N/A N/A N/A N/A # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.926 0.980 N/A N/A N/A N/A # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.126 0.877 N/A N/A N/A N/A # ####################### # 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 ; 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_ _BMRB_accession_number 1875 _BMRB_flat_file_name bmr1875.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR 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 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 _MEDLINE_UI_code ? 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 _Page_first 921 _Page_last 936 _Year 1992 save_ ################################## # Molecular system description # ################################## save_system_micrococcal_nuclease _Saveframe_category molecular_system _Mol_system_name 'micrococcal nuclease' _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label 'micrococcal nuclease' $micrococcal_nuclease stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1SNO "Protein Stability In Staphylococcal Nuclease" . PDB 1EY0 "A Chain A, Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" . PDB 1EYD "A Chain A, Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" . PDB 1STN "Staphylococcal Nuclease (E.C.3.1.31.1)" . PDB 1STG "Staphylococcal Nuclease (E.C.3.1.31.1)" . PDB 1STH "Staphylococcal Nuclease (E.C.3.1.31.1) Complexed With Co(Ii) Ion And Thymidine 3',5'-Bisphosphate (Pdtp)" . PDB 1SNC "Staphylococcal Nuclease (E.C.3.1.31.1) Complex With A Calcium Ion And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" . PDB 1SNP "Protein Stability In Staphylococcal Nuclease" . PDB 1A2T "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" . PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N-Butane Thiol And 3',5'-Thymidine Diphosphate" . PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" . PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" . PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2-Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" . PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" . PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" . PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" . PDB 1NSN "S Chain S, Immunoglobulin, Staphylococcal Nuclease Mol_id: 1; Molecule: Igg Fab (Igg1, Kappa); Chain: L, H; Domain: Fragment N10; Synonym: N10 Fab Immunoglobulin; Mol_id: 2; Molecule: Staphylococcal Nuclease; Chain: S; Synonym: Staphylococcal Nuclease Ri>" . PDB 1EY6 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant T41i" . PDB 2SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Val 66 Replaced By Lys (V66k)" . PDB 1SYG "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Pro 117 Replaced By Ala (P117a)" . PDB 1SYF "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Pro 117 Replaced By Thr (P117t) Complexed With 2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" . PDB 1SYE "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Pro 117 Replaced By Thr (P117t)" . PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" . PDB 1NUC "Staphylococcal Nuclease, V23c Variant" . PDB 1EZ8 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant T33v" . PDB 1EY5 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant T33v" . PDB 1EY8 "A Chain A, Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" . PDB 1ENC "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant With Asp 21 Replaced By Glu (D21e) Complexed With A Calcium Ion And The Inhibitor Thymidine 3',5'-Diphosphate" . PDB 1SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant (Glu 43 Replaced By Asp) (E43D) Complex With A Calcium Ion And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" . PDB 1EY4 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant S59a" . PDB 1EY7 "A Chain A, Structure Of S. Nuclease Stabilizing Mutant S128a" . stop_ save_ ######################## # Monomeric polymers # ######################## save_micrococcal_nuclease _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'micrococcal nuclease' _Name_variant H124L _Abbreviation_common ? _Enzyme_commission_number 3.1.31.1 ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of StaphylococcalNuclease, Nmr, 10 Structures" 138.83 103 98 99 3e-52 PDB 1ENA "Staphylococcal Nuclease (E.C.3.1.31.1)Mutation With Asp 21 Replaced By Glu (D21e) ComplexedWith A Calcium Ion" 105.93 135 99 99 9e-72 PDB 2ENB "Staphylococcal Nuclease (E.C.3.1.31.1)Mutation With Asp 21 Replaced By Glu (D21e) ComplexedWith The Inhibitor Thymidine 3',5'-Diphosphate" 105.93 135 99 99 9e-72 PDB 1KAA "Staphylococcal Nuclease (E.C.3.1.33.1) MutantWith Lys 116 Replaced By Ala (K116a)" 105.15 136 99 99 4e-72 PDB 1KAB "Staphylococcal Nuclease (E.C.3.1.33.1) MutantWith Lys 116 Replaced By Gly (K116g)" 105.15 136 99 99 5e-72 PDB 1JOK "A Chain A, Averaged Structure ForStaphylococcal Nuclease-H124l In Ternary Complex WithCa2+ And Thymidine-3',5'-Bisphosphate" 95.97 149 100 100 10e-78 PDB 1JOO "A Chain A, Averaged Structure For UnligatedStaphylococcal Nuclease- H124l" 95.97 149 100 100 10e-78 PDB 1JOQ "A Chain A, Ensemble Structures ForStaphylococcal Nuclease-H124l In Ternary Complex WithCa2+ And Thymidine-3',5'-Bisphosphate" 95.97 149 100 100 10e-78 PDB 1JOR "A Chain A, Ensemble Structures For UnligatedStaphylococcal Nuclease- H124l" 95.97 149 100 100 10e-78 PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 95.97 149 100 100 10e-78 PDB 1EY0 "A Chain A, Structure Of Wild-Type S. NucleaseAt 1.6 A Resolution" 95.97 149 99 99 9e-77 PDB 1EYD "A Chain A, Structure Of Wild-Type S. NucleaseAt 1.7 A Resolution" 95.97 149 99 99 9e-77 PDB 1SNC "Staphylococcal Nuclease (E.C.3.1.31.1) ComplexWith A Calcium Ion And 3-Prime, 5-Prime-DeoxythymidineBisphosphate" 95.97 149 99 99 9e-77 PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 95.97 149 99 99 2e-76 PDB 1STG "Staphylococcal Nuclease (E.C.3.1.31.1)" 95.97 149 99 99 9e-77 PDB 1STH "Staphylococcal Nuclease (E.C.3.1.31.1)Complexed With Co(Ii) Ion And Thymidine3',5'-Bisphosphate (Pdtp)" 95.97 149 99 99 9e-77 PDB 1STN "Staphylococcal Nuclease (E.C.3.1.31.1)" 95.97 149 99 99 9e-77 PDB 1A2T "Staphylococcal Nuclease, B-MercaptoethanolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 PDB 1A2U "Staphylococcal Nuclease, V23c Variant,Complex With 1-N-Butane Thiol And 3',5'-ThymidineDiphosphate" 95.97 149 99 99 3e-76 PDB 1A3T "Staphylococcal Nuclease, V23c Variant,Complex With 2-Fluoroethane Thiol And 3',5'-ThymidineDiphosphate" 95.97 149 99 99 3e-76 PDB 1A3U "Staphylococcal Nuclease, Cyclohexane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 PDB 1A3V "Staphylococcal Nuclease, Cyclopentane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 PDB 1AEX "Staphylococcal Nuclease, Methane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 PDB 1ENC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Asp 21 Replaced By Glu (D21e) Complexed With ACalcium Ion And The Inhibitor Thymidine3',5'-Diphosphate" 95.97 149 99 99 3e-76 PDB 1EY4 "A Chain A, Structure Of S. NucleaseStabilizing Mutant S59a" 95.97 149 99 99 2e-76 PDB 1EY5 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T33v" 95.97 149 99 99 3e-76 PDB 1EY6 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T41i" 95.97 149 99 99 5e-76 PDB 1EY7 "A Chain A, Structure Of S. NucleaseStabilizing Mutant S128a" 95.97 149 99 99 2e-76 PDB 1EY8 "A Chain A, Structure Of S. NucleaseStabilizing Triple Mutant P117gH124LS128A" 95.97 149 99 99 3e-76 PDB 1EZ8 "A Chain A, Structure Of S. NucleaseStabilizing Mutant T33v" 95.97 149 99 99 3e-76 PDB 1NSN "S Chain S, Immunoglobulin, StaphylococcalNuclease Mol_id: 1; Molecule: Igg Fab (Igg1, Kappa);Chain: L, H; Domain: Fragment N10; Synonym: N10 FabImmunoglobulin; Mol_id: 2; Molecule: StaphylococcalNuclease; Chain: S; Synonym: Staphylococcal NucleaseRibonucleate,(Deoxyribonucleate)-3'-Nucleotidohydrolase; Ec:3.1.31.1; Engineered: Yes" 95.97 149 99 99 3e-76 PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 95.97 149 99 99 3e-76 PDB 1SNM "Staphylococcal Nuclease (E.C.3.1.31.1) Mutant(Glu 43 Replaced By Asp) (E43D) Complex With A CalciumIon And 3-Prime, 5-Prime-Deoxythymidine Bisphosphate" 95.97 149 99 99 2e-76 PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 95.97 149 99 99 2e-75 PDB 1SYC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Gly (P117g)" 95.97 149 99 99 1e-75 PDB 1SYD "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Gly (P117g) Complexed With2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" 95.97 149 99 99 1e-75 PDB 1SYE "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Thr (P117t)" 95.97 149 99 99 8e-76 PDB 1SYF "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Thr (P117t) Complexed With2'-Deoxy-3'-5'-Diphosphothymidine And Calcium" 95.97 149 99 99 8e-76 PDB 1SYG "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Pro 117 Replaced By Ala (P117a)" 95.97 149 99 99 8e-76 PDB 2NUC "Staphlococcal Nuclease, Ethane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 PDB 2SNM "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Val 66 Replaced By Lys (V66k)" 95.97 149 99 99 5e-76 PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane ThiolDisulfide To V23c Variant" 95.97 149 99 99 3e-76 PDB 1EY9 "A Chain A, Structure Of S. NucleaseStabilizing Quadruple Mutant T41iP117GH124LS128A" 95.97 149 98 99 2e-75 PDB 1F2M "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 95.97 149 98 98 1e-75 PDB 1F2Y "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 95.97 149 98 98 5e-75 PDB 1F2Z "A Chain A, Simplification Of A Protein Loop InStaphylococcal Nuclease" 95.97 149 98 98 5e-75 PDB 1KDA "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Asp (K116d)" 95.97 149 98 99 2e-75 PDB 1KDB "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Glu (K116e)" 95.97 149 98 99 1e-75 PDB 1KDC "Staphylococcal Nuclease (E.C.3.1.31.1) MutantWith Lys 116 Replaced By Asn (K116n)" 95.97 149 98 99 1e-75 PDB 2SNS "Staphylococcal Nuclease (E.C.3.1.33.1) ComplexWith 2(Prime)-Deoxy-3(Prime)-5(Prime)-Diphosphothymidine" 95.97 149 98 99 1e-75 PDB 1STB "Staphylococcal Nuclease (E.C.3.1.31.1)Insertion Mutant With Leu Inserted At The End Of TheThird Beta-Strand Between Leu 36 And Leu 37 (Ins(L36-L))Complexed With Thymidine 3',5'-Diphosphate And Calcium" 95.33 150 99 99 2e-75 PDB 1STY "Staphylococcal Nuclease (E.C.3.1.31.1)Insertion Mutant With Glycine Residue Inserted In AnAlpha Helix, Between Arg126 And Lys127 (126g127) ComplexWith Calcium And Inhibitor Thymidine 3',5'-Bisphosphate)" 95.33 150 99 99 2e-75 PDB 1STA "Staphylococcal Nuclease (E.C.3.1.31.1) DoubleInsertion Mutant With Two Glycine Residues Inserted InThe First Beta Strand Between Pro 11 And Ala 12(Ins(P11-Gg)) Complexed With Calcium And The InhibitorThymidine 3',5'-Diphosphate" 94.70 151 98 98 3e-75 DBJ BAB94634.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus MW2]" 62.72 228 100 100 10e-78 DBJ BAB41979.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus N315]" 62.72 228 99 99 5e-77 DBJ BAB56977.1 "staphylococcal nuclease [Staphylococcusaureus subsp. aureus Mu50]" 62.72 228 99 99 5e-77 EMBL CAG39855.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MRSA252]" 62.72 228 100 100 10e-78 EMBL CAG42530.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MSSA476]" 62.72 228 100 100 10e-78 EMBL CAA24594.1 "nuclease [Staphylococcus aureus]" 61.90 231 99 99 9e-77 GenBank AAC14660.1 "deltaSP-Nuc [Cloning vector pFUN]" 92.26 155 99 99 9e-77 PIR H89852 "staphylococcal nuclease [imported] -Staphylococcus aureus (strain N315)" 62.72 228 99 99 5e-77 PIR NCSAF "micrococcal nuclease (EC 3.1.31.1) precursor -Staphylococcus aureus" 61.90 231 99 99 9e-77 PRF 710414A nuclease 95.97 149 99 99 9e-77 PRF 1109959A nuclease,staphylococcal 59.09 242 99 99 9e-77 REF NP_645586.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus MW2]" 62.72 228 100 100 10e-78 REF YP_040271.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MRSA252]" 62.72 228 100 100 10e-78 REF YP_042882.1 "thermonuclease precursor[Staphylococcus aureus subsp. aureus MSSA476]" 62.72 228 100 100 10e-78 REF NP_371339.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus Mu50]" 62.72 228 99 99 5e-77 REF NP_374001.1 "staphylococcal nuclease[Staphylococcus aureus subsp. aureus N315]" 62.72 228 99 99 5e-77 SWISS-PROT P00644 "NUC_STAAU Thermonuclease precursor (TNase)(Micrococcal nuclease) (Staphylococcal nuclease)" 61.90 231 99 99 9e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species ? ? ? ? ? stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $micrococcal_nuclease 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions 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 loop_ _Mol_common_name _Atom_type _Chem_shift_value TSP H 0 TMS C 0 'liquid ammonia' N 0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts 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' loop_ _Atom_shift_assign_ID _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 54.75 . 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 0.93 . 2 8 8 HIS CA C 54.85 . 1 9 8 HIS HA H 5.03 . 1 11 8 HIS CG C 131.35 . 1 12 8 HIS HB2 H 3.34 . 2 13 8 HIS HB3 H 3.26 . 2 14 8 HIS CD2 C 120.15 . 1 15 8 HIS CE1 C 136.55 . 1 16 8 HIS HD2 H 7.34 . 1 17 8 HIS HE1 H 8.65 . 1 18 9 LYS CA C 55.75 . 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 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 63.15 . 1 27 11 PRO HB2 H 2.54 . 1 28 11 PRO HB3 H 2.54 . 1 29 11 PRO CD C 50.65 . 1 30 12 ALA CA C 51.45 . 1 31 12 ALA HA H 5.02 . 1 33 12 ALA HB H 1.34 . 1 35 13 THR HA H 4.73 . 1 37 13 THR CG2 C 22.15 . 1 38 13 THR HB H 4.12 . 1 39 13 THR HG2 H 1.30 . 1 40 14 LEU CA C 56.65 . 1 41 14 LEU HA H 4.15 . 1 42 14 LEU CG C 26.85 . 1 43 14 LEU HB2 H 1.95 . 1 44 14 LEU HB3 H 1.95 . 1 45 14 LEU CD1 C 24.85 . 2 46 14 LEU CD2 C 23.25 . 2 47 14 LEU HG H 1.25 . 1 48 14 LEU HD1 H 0.89 . 2 49 14 LEU HD2 H 0.73 . 2 51 15 ILE HA H 4.25 . 1 52 15 ILE CG2 C 16.75 . 1 53 15 ILE HB H 1.37 . 1 54 15 ILE CD C 14.25 . 1 55 15 ILE HG2 H 0.92 . 1 56 15 ILE HD1 H 0.83 . 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 52.25 . 1 61 17 ALA HA H 4.49 . 1 63 17 ALA HB H 1.41 . 1 64 18 ILE CA C 63.25 . 1 65 18 ILE HA H 4.11 . 1 66 18 ILE CG2 C 16.75 . 1 67 18 ILE HB H 1.64 . 1 68 18 ILE CD C 13.35 . 1 69 18 ILE HG12 H 1.45 . 2 70 18 ILE HG13 H 1.08 . 2 71 18 ILE HG2 H 0.84 . 1 72 18 ILE HD1 H 0.78 . 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 47.45 . 1 77 20 GLY HA2 H 3.60 . 2 78 20 GLY HA3 H 3.82 . 2 79 21 ASP HA H 4.96 . 1 80 22 THR CA C 61.55 . 1 81 22 THR HA H 5.65 . 1 83 22 THR CG2 C 22.05 . 1 84 22 THR HB H 3.77 . 1 85 22 THR HG2 H 1.10 . 1 86 23 VAL CA C 59.95 . 1 87 23 VAL HA H 4.67 . 1 88 23 VAL CG1 C 22.05 . 2 89 23 VAL CG2 C 20.05 . 2 90 23 VAL HB H 1.92 . 1 91 23 VAL HG1 H 0.85 . 2 92 23 VAL HG2 H 0.79 . 2 93 24 LYS CA C 55.75 . 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 52.95 . 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 25.45 . 1 102 25 LEU CD2 C 25.45 . 1 103 25 LEU HG H 1.52 . 1 104 25 LEU HD1 H 0.03 . 1 105 25 LEU HD2 H 0.03 . 1 106 26 MET CA C 54.85 . 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 16.75 . 1 111 26 MET HE H 1.97 . 1 112 27 TYR CA C 56.75 . 1 113 27 TYR HA H 5.07 . 1 114 27 TYR CG C 128.85 . 1 115 27 TYR HB2 H 3.18 . 2 116 27 TYR HB3 H 3.01 . 2 117 27 TYR CD1 C 133.65 . 1 118 27 TYR CD2 C 133.65 . 1 119 27 TYR CE1 C 118.25 . 1 120 27 TYR HD1 H 7.35 . 1 121 27 TYR CE2 C 118.25 . 1 122 27 TYR HD2 H 7.35 . 1 123 27 TYR CZ C 158.35 . 1 124 27 TYR HE1 H 6.93 . 1 125 27 TYR HE2 H 6.93 . 1 126 28 LYS CA C 57.25 . 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 45.45 . 1 131 29 GLY HA2 H 3.58 . 2 132 29 GLY HA3 H 4.14 . 2 133 30 GLN CA C 52.25 . 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 62.55 . 1 138 31 PRO HB2 H 1.94 . 1 139 31 PRO HB3 H 1.94 . 1 140 31 PRO CD C 50.75 . 1 141 32 MET CA C 55.75 . 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 16.85 . 1 146 32 MET HE H 1.89 . 1 147 33 THR CA C 63.65 . 1 148 33 THR HA H 4.58 . 1 150 33 THR HB H 3.99 . 1 151 33 THR HG2 H 1.03 . 1 153 34 PHE HA H 4.99 . 1 155 34 PHE HB2 H 2.87 . 1 156 34 PHE HB3 H 2.87 . 1 157 34 PHE CD1 C 131.15 . 1 158 34 PHE CD2 C 131.15 . 1 159 34 PHE CE1 C 131.15 . 1 160 34 PHE HD1 H 6.92 . 1 161 34 PHE CE2 C 131.15 . 1 162 34 PHE HD2 H 6.92 . 1 163 34 PHE CZ C 129.55 . 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 52.55 . 1 168 35 ARG HA H 5.25 . 1 169 35 ARG HB2 H 1.85 . 1 170 35 ARG HB3 H 1.85 . 1 172 36 LEU CG C 28.05 . 1 173 36 LEU CD1 C 26.45 . 2 174 36 LEU CD2 C 24.25 . 2 175 36 LEU HG H 1.65 . 1 176 36 LEU HD1 H 0.79 . 2 177 36 LEU HD2 H 0.72 . 2 179 37 LEU CG C 27.65 . 1 180 37 LEU CD1 C 26.75 . 2 181 37 LEU CD2 C 25.35 . 2 182 37 LEU HG H 1.29 . 1 183 37 LEU HD1 H 0.92 . 2 184 37 LEU HD2 H 0.57 . 2 185 38 LEU CA C 57.15 . 1 186 38 LEU CD1 C 26.95 . 2 187 38 LEU CD2 C 24.65 . 2 188 38 LEU HG H 1.80 . 1 189 38 LEU HD1 H 1.11 . 2 190 38 LEU HD2 H 1.06 . 2 192 39 VAL HA H 5.23 . 1 193 39 VAL CG1 C 21.75 . 2 194 39 VAL CG2 C 20.05 . 2 195 39 VAL HB H 1.88 . 1 196 39 VAL HG1 H 0.90 . 2 197 39 VAL HG2 H 0.82 . 2 198 40 ASP HA H 5.15 . 1 199 40 ASP HB2 H 2.52 . 2 200 40 ASP HB3 H 2.35 . 2 202 41 THR HA H 4.84 . 1 204 41 THR CG2 C 22.75 . 1 205 41 THR HB H 4.19 . 1 206 41 THR HG2 H 1.15 . 1 207 42 PRO CD C 50.55 . 1 208 44 THR CA C 62.35 . 1 209 44 THR HA H 4.42 . 1 211 44 THR CG2 C 22.05 . 1 212 44 THR HB H 4.30 . 1 213 44 THR HG2 H 1.16 . 1 215 46 HIS HA H 4.94 . 1 217 46 HIS CG C 131.65 . 1 218 46 HIS HB2 H 3.18 . 2 219 46 HIS HB3 H 3.11 . 2 220 46 HIS CD2 C 120.05 . 1 221 46 HIS CE1 C 137.05 . 1 222 46 HIS HD2 H 7.28 . 1 223 46 HIS HE1 H 8.33 . 1 224 47 PRO CD C 50.55 . 1 226 50 GLY HA2 H 3.81 . 2 227 50 GLY HA3 H 4.14 . 2 229 51 VAL HG1 H 0.98 . 2 230 51 VAL HG2 H 0.96 . 2 231 54 TYR CG C 131.35 . 1 232 54 TYR CD1 C 132.35 . 1 233 54 TYR CD2 C 132.35 . 1 234 54 TYR CE1 C 118.45 . 1 235 54 TYR HD1 H 6.89 . 1 236 54 TYR CE2 C 118.45 . 1 237 54 TYR HD2 H 6.89 . 1 238 54 TYR CZ C 157.35 . 1 239 54 TYR HE1 H 6.76 . 1 240 54 TYR HE2 H 6.76 . 1 241 55 GLY CA C 48.55 . 1 242 55 GLY HA2 H 3.87 . 1 243 55 GLY HA3 H 3.87 . 1 244 56 PRO CD C 49.55 . 1 245 58 ALA CA C 55.75 . 1 246 58 ALA HA H 4.18 . 1 248 58 ALA HB H 1.73 . 1 249 59 SER CA C 59.55 . 1 251 60 ALA CA C 54.95 . 1 252 60 ALA HA H 4.08 . 1 254 60 ALA HB H 1.54 . 1 256 61 PHE HA H 4.06 . 1 258 61 PHE CG C 137.85 . 1 259 61 PHE HB2 H 3.34 . 2 260 61 PHE HB3 H 3.17 . 2 261 61 PHE CD1 C 132.25 . 1 262 61 PHE CD2 C 132.25 . 1 263 61 PHE CE1 C 130.55 . 1 264 61 PHE HD1 H 7.14 . 1 265 61 PHE CE2 C 130.55 . 1 266 61 PHE HD2 H 7.14 . 1 267 61 PHE CZ C 129.85 . 1 268 61 PHE HE1 H 7.23 . 1 269 61 PHE HE2 H 7.23 . 1 270 61 PHE HZ H 7.23 . 1 272 62 THR HA H 3.58 . 1 274 62 THR CG2 C 22.15 . 1 275 62 THR HB H 4.14 . 1 276 62 THR HG2 H 1.03 . 1 277 63 LYS CA C 60.25 . 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 59.15 . 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 59.55 . 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 17.75 . 1 290 65 MET HE H 1.95 . 1 291 66 VAL CA C 64.25 . 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 0.90 . 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 51.35 . 1 304 69 ALA HB H 1.34 . 1 305 70 LYS CA C 57.75 . 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 55.35 . 1 310 71 LYS HA H 4.68 . 1 311 71 LYS HB2 H 1.84 . 2 312 71 LYS HB3 H 1.70 . 2 313 72 ILE CA C 58.55 . 1 314 72 ILE HA H 5.27 . 1 315 72 ILE CG2 C 17.55 . 1 316 72 ILE HB H 1.89 . 1 317 72 ILE CD C 12.75 . 1 318 72 ILE HG12 H 1.17 . 1 319 72 ILE HG13 H 1.17 . 1 320 72 ILE HG2 H 0.67 . 1 321 72 ILE HD1 H 0.89 . 1 322 73 GLU CA C 53.75 . 1 323 73 GLU HA H 5.26 . 1 324 73 GLU HB2 H 1.74 . 1 325 73 GLU HB3 H 1.74 . 1 327 74 VAL HA H 4.59 . 1 328 74 VAL CG1 C 21.45 . 2 329 74 VAL CG2 C 20.35 . 2 330 74 VAL HB H 1.32 . 1 331 74 VAL HG1 H 0.27 . 2 332 74 VAL HG2 H 0.13 . 2 333 75 GLU CA C 54.45 . 1 334 75 GLU HA H 5.15 . 1 335 75 GLU HB2 H 2.90 . 1 336 75 GLU HB3 H 2.90 . 1 337 76 PHE CA C 59.35 . 1 338 76 PHE HA H 4.81 . 1 339 76 PHE CB C 38.40 . 1 340 76 PHE CG C 140.05 . 1 341 76 PHE HB2 H 2.93 . 1 342 76 PHE HB3 H 2.93 . 1 343 76 PHE CD1 C 132.65 . 1 344 76 PHE CD2 C 132.65 . 1 345 76 PHE CE1 C 131.15 . 1 346 76 PHE HD1 H 7.70 . 1 347 76 PHE CE2 C 131.15 . 1 348 76 PHE HD2 H 7.70 . 1 349 76 PHE CZ C 128.75 . 1 350 76 PHE HE1 H 7.30 . 1 351 76 PHE HE2 H 7.30 . 1 352 76 PHE HZ H 6.82 . 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 57.75 . 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 44.55 . 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 57.05 . 1 366 81 ARG HA H 4.17 . 1 367 82 THR CA C 58.15 . 1 368 82 THR HA H 5.60 . 1 370 82 THR CG2 C 21.25 . 1 371 82 THR HB H 3.91 . 1 372 82 THR HG2 H 0.96 . 1 373 83 ASP HA H 4.72 . 1 374 84 LYS CA C 58.05 . 1 375 84 LYS HB2 H 1.64 . 1 376 84 LYS HB3 H 1.64 . 1 377 84 LYS HG2 H 0.56 . 1 378 84 LYS HG3 H 0.56 . 1 379 84 LYS HD2 H 1.04 . 1 380 84 LYS HD3 H 1.04 . 1 381 85 TYR CA C 56.95 . 1 382 85 TYR HA H 4.62 . 1 383 85 TYR CG C 130.85 . 1 384 85 TYR HB2 H 2.81 . 1 385 85 TYR HB3 H 2.81 . 1 386 85 TYR CD1 C 133.05 . 1 387 85 TYR CD2 C 133.05 . 1 388 85 TYR CE1 C 118.15 . 1 389 85 TYR HD1 H 7.07 . 1 390 85 TYR CE2 C 118.15 . 1 391 85 TYR HD2 H 7.07 . 1 392 85 TYR CZ C 157.15 . 1 393 85 TYR HE1 H 6.84 . 1 394 85 TYR HE2 H 6.84 . 1 395 86 GLY CA C 45.35 . 1 396 86 GLY HA2 H 3.63 . 2 397 86 GLY HA3 H 4.23 . 2 398 87 ARG CA C 55.15 . 1 399 87 ARG HA H 4.47 . 1 400 88 GLY CA C 44.85 . 1 401 88 GLY HA2 H 2.73 . 2 402 88 GLY HA3 H 4.48 . 2 404 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 25.35 . 1 408 89 LEU CD2 C 25.35 . 1 409 89 LEU HG H 1.51 . 1 410 89 LEU HD1 H 0.70 . 1 411 89 LEU HD2 H 0.70 . 1 412 90 ALA CA C 50.65 . 1 413 90 ALA HA H 4.85 . 1 415 90 ALA HB H 0.81 . 1 416 91 TYR CA C 57.75 . 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 118.65 . 1 421 91 TYR HD1 H 7.30 . 1 422 91 TYR CE2 C 118.65 . 1 423 91 TYR HD2 H 7.30 . 1 424 91 TYR HE1 H 6.58 . 1 425 91 TYR HE2 H 6.58 . 1 426 92 ILE CA C 58.55 . 1 427 92 ILE HA H 4.95 . 1 428 92 ILE CG2 C 16.55 . 1 429 92 ILE HB H 1.49 . 1 430 92 ILE CD C 12.15 . 1 431 92 ILE HG12 H 1.08 . 2 432 92 ILE HG13 H 0.97 . 2 433 92 ILE HG2 H 0.66 . 1 434 92 ILE HD1 H 0.34 . 1 435 93 TYR CA C 56.25 . 1 436 93 TYR HA H 5.10 . 1 437 93 TYR HB2 H 2.84 . 1 438 93 TYR HB3 H 2.84 . 1 439 93 TYR CD1 C 132.35 . 1 440 93 TYR CD2 C 132.35 . 1 441 93 TYR CE1 C 117.85 . 1 442 93 TYR HD1 H 6.65 . 1 443 93 TYR CE2 C 117.85 . 1 444 93 TYR HD2 H 6.65 . 1 445 93 TYR CZ C 158.05 . 1 446 93 TYR HE1 H 6.74 . 1 447 93 TYR HE2 H 6.74 . 1 449 94 ALA HA H 4.99 . 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 45.15 . 1 456 96 GLY HA2 H 3.66 . 2 457 96 GLY HA3 H 4.23 . 2 458 97 LYS CA C 54.25 . 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 55.95 . 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 14.35 . 1 467 98 MET HE H 1.40 . 1 468 99 VAL CA C 61.95 . 1 469 99 VAL HA H 3.74 . 1 470 99 VAL CG1 C 20.75 . 1 471 99 VAL CG2 C 20.75 . 1 472 99 VAL HB H 1.86 . 1 473 99 VAL HG1 H 1.07 . 2 474 99 VAL HG2 H 0.98 . 2 475 100 ASN HA H 4.06 . 1 476 100 ASN HB2 H 2.90 . 2 477 100 ASN HB3 H 2.74 . 2 478 101 GLU CA C 59.45 . 1 479 101 GLU HA H 3.70 . 1 480 101 GLU HB2 H 2.26 . 2 481 101 GLU HB3 H 1.94 . 2 482 102 ALA CA C 55.25 . 1 484 102 ALA HB H 1.70 . 1 485 103 LEU CA C 57.95 . 1 486 103 LEU HA H 3.34 . 1 487 103 LEU HB2 H 1.70 . 1 488 103 LEU HB3 H 1.70 . 1 489 103 LEU CD1 C 24.55 . 1 490 103 LEU CD2 C 24.55 . 1 491 103 LEU HG H 1.59 . 1 492 103 LEU HD1 H 0.81 . 1 493 103 LEU HD2 H 0.81 . 1 494 104 VAL CA C 64.95 . 1 495 104 VAL HA H 3.92 . 1 496 104 VAL CG1 C 21.65 . 1 497 104 VAL CG2 C 21.65 . 1 498 104 VAL HB H 2.10 . 1 499 104 VAL HG1 H 1.04 . 2 500 104 VAL HG2 H 1.01 . 2 501 105 ARG CA C 56.95 . 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 2.00 . 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 46.35 . 1 511 107 GLY HA2 H 4.01 . 2 512 107 GLY HA3 H 4.28 . 2 513 108 LEU CA C 53.35 . 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 25.75 . 2 518 108 LEU CD2 C 22.75 . 2 519 108 LEU HG H 1.23 . 1 520 108 LEU HD1 H 0.78 . 2 521 108 LEU HD2 H 0.48 . 2 522 109 ALA CA C 50.25 . 1 523 109 ALA HA H 4.44 . 1 525 109 ALA HB H 1.08 . 1 526 110 LYS CA C 53.95 . 1 527 110 LYS HA H 5.11 . 1 528 110 LYS HB2 H 1.88 . 1 529 110 LYS HB3 H 1.88 . 1 531 111 VAL HB H 2.00 . 1 532 111 VAL HG1 H 0.98 . 2 533 111 VAL HG2 H 0.92 . 2 534 112 ALA CA C 51.05 . 1 535 112 ALA HA H 4.23 . 1 537 112 ALA HB H 1.01 . 1 538 113 TYR CA C 58.25 . 1 539 113 TYR HA H 3.97 . 1 540 113 TYR CG C 131.35 . 1 541 113 TYR HB2 H 3.04 . 1 542 113 TYR HB3 H 3.04 . 1 543 113 TYR CD1 C 133.15 . 1 544 113 TYR CD2 C 133.15 . 1 545 113 TYR CE1 C 118.05 . 1 546 113 TYR HD1 H 6.97 . 1 547 113 TYR CE2 C 118.05 . 1 548 113 TYR HD2 H 6.97 . 1 549 113 TYR CZ C 156.95 . 1 550 113 TYR HE1 H 6.76 . 1 551 113 TYR HE2 H 6.76 . 1 552 114 VAL CA C 61.95 . 1 553 114 VAL HA H 3.75 . 1 554 114 VAL CG1 C 22.05 . 2 555 114 VAL CG2 C 20.55 . 2 556 114 VAL HB H 1.86 . 1 557 114 VAL HG1 H 0.75 . 2 558 114 VAL HG2 H 0.72 . 2 559 115 TYR CA C 54.95 . 1 560 115 TYR HA H 4.84 . 1 561 115 TYR CG C 131.05 . 1 562 115 TYR HB2 H 3.05 . 1 563 115 TYR HB3 H 3.05 . 1 564 115 TYR CD1 C 133.65 . 1 565 115 TYR CD2 C 133.65 . 1 566 115 TYR CE1 C 117.95 . 1 567 115 TYR HD1 H 7.20 . 1 568 115 TYR CE2 C 117.95 . 1 569 115 TYR HD2 H 7.20 . 1 570 115 TYR CZ C 157.05 . 1 571 115 TYR HE1 H 6.87 . 1 572 115 TYR HE2 H 6.87 . 1 573 116 LYS CA C 56.05 . 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 51.55 . 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 52.05 . 1 582 119 ASN HA H 4.91 . 1 583 120 THR CA C 68.95 . 1 584 120 THR HA H 3.88 . 1 586 120 THR CG2 C 21.55 . 1 587 120 THR HB H 3.81 . 1 588 120 THR HG2 H 0.76 . 1 589 121 HIS CA C 53.35 . 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 119.25 . 1 594 121 HIS CE1 C 137.75 . 1 595 121 HIS HD2 H 4.33 . 1 596 121 HIS HE1 H 7.91 . 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 58.15 . 1 605 124 LEU HA H 4.10 . 1 606 124 LEU CG C 27.05 . 1 607 124 LEU HB2 H 1.80 . 1 608 124 LEU HB3 H 1.80 . 1 609 124 LEU CD1 C 25.55 . 2 610 124 LEU CD2 C 23.85 . 2 611 124 LEU HG H 1.50 . 1 612 124 LEU HD1 H 0.89 . 2 613 124 LEU HD2 H 0.75 . 2 615 125 LEU HA H 4.03 . 1 616 125 LEU CG C 29.15 . 1 617 125 LEU HB2 H 1.88 . 1 618 125 LEU HB3 H 1.88 . 1 619 125 LEU CD1 C 24.05 . 1 620 125 LEU CD2 C 24.05 . 1 621 125 LEU HG H 1.81 . 1 622 125 LEU HD1 H 0.93 . 2 623 125 LEU HD2 H 0.79 . 2 624 126 ARG CA C 60.25 . 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 59.75 . 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 4.10 . 1 634 128 SER HB3 H 4.10 . 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 54.85 . 1 639 130 ALA HA H 3.86 . 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 . 1 646 132 ALA HA H 3.97 . 1 648 132 ALA HB H 1.77 . 1 649 133 LYS CA C 59.45 . 1 650 133 LYS HA H 3.42 . 1 651 133 LYS HB2 H 1.26 . 2 652 133 LYS HB3 H 0.78 . 2 653 133 LYS HG2 H 0.14 . 1 654 133 LYS HG3 H 0.14 . 1 655 133 LYS HD2 H 0.46 . 1 656 133 LYS HD3 H 0.46 . 1 657 134 LYS CA C 59.15 . 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 56.55 . 1 662 135 GLU HA H 4.07 . 1 663 135 GLU HB2 H 2.05 . 1 664 135 GLU HB3 H 2.05 . 1 666 136 LYS HA H 3.57 . 1 667 136 LYS HB2 H 2.08 . 1 668 136 LYS HB3 H 2.08 . 1 670 137 LEU HA H 4.21 . 1 671 137 LEU CG C 26.55 . 1 672 137 LEU HB2 H 1.54 . 1 673 137 LEU HB3 H 1.54 . 1 674 137 LEU CD1 C 25.25 . 2 675 137 LEU CD2 C 23.05 . 2 676 137 LEU HG H 1.67 . 1 677 137 LEU HD1 H 1.00 . 2 678 137 LEU HD2 H 0.85 . 2 679 138 ASN HA H 3.93 . 1 680 138 ASN HB2 H 2.85 . 1 681 138 ASN HB3 H 2.85 . 1 683 139 ILE HA H 3.35 . 1 684 139 ILE CG2 C 15.35 . 1 685 139 ILE HB H 1.10 . 1 686 139 ILE CD C 13.45 . 1 687 139 ILE HG12 H 0.51 . 1 688 139 ILE HG13 H 0.51 . 1 689 139 ILE HG2 H 0.17 . 1 690 139 ILE HD1 H 0.05 . 1 692 140 TRP HA H 4.91 . 1 694 140 TRP CG C 111.15 . 1 695 140 TRP HB2 H 3.71 . 2 696 140 TRP HB3 H 2.85 . 2 697 140 TRP CD1 C 127.95 . 1 698 140 TRP CD2 C 128.65 . 1 699 140 TRP HD1 H 7.01 . 1 700 140 TRP CE2 C 139.85 . 1 701 140 TRP CE3 C 121.15 . 1 702 140 TRP CZ2 C 114.75 . 1 703 140 TRP CZ3 C 121.15 . 1 704 140 TRP HE3 H 7.68 . 1 705 140 TRP CH2 C 123.85 . 1 706 140 TRP HZ2 H 7.51 . 1 707 140 TRP HZ3 H 7.09 . 1 708 140 TRP HH2 H 7.13 . 1 711 141 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 4.70 . 1 715 143 ASP HB2 H 2.70 . 1 716 143 ASP HB3 H 2.70 . 1 stop_ save_