data_18788 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of staphylococcal nuclease E43S mutant in the presence of ssDNA and Cd2+ ; _BMRB_accession_number 18788 _BMRB_flat_file_name bmr18788.str _Entry_type original _Submission_date 2012-10-14 _Accession_date 2012-10-14 _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 Xie Tao . . 2 Feng Yingang . . 3 Shan Lu . . 4 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" 784 "13C chemical shifts" 567 "15N chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-10 update BMRB 'update entry citation' 2013-02-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Modeling of the [E43S]SNase-ssDNA-Cd(2+) complex: structural insight into the action of nuclease on ssDNA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23416741 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xie Tao . . 2 Feng Yingang . . 3 Shan Lu . . 4 Wang Jinfeng . . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_name_full 'Archives of biochemistry and biophysics' _Journal_volume 532 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 103 _Page_last 113 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'staphylococcal nuclease E43S mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label staph_nuc_E43S $staph_nuc_E43S stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_staph_nuc_E43S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common staph_nuc_E43S _Molecular_mass 16776.459 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPSTKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT HEQLLRKSEAQAKKEKLNIW SEDNADSGQ ; 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 SER 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 144 ASN 145 ALA 146 ASP 147 SER 148 GLY 149 GLN 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 16585 SNase140 93.96 140 99.29 99.29 1.60e-95 BMRB 1704 "micrococcal nuclease" 95.97 143 99.30 99.30 6.17e-98 BMRB 17718 Staphylococcal_nuclease 100.00 149 99.33 99.33 6.89e-103 BMRB 18013 SNase_PHS 100.00 149 97.99 98.66 7.17e-101 BMRB 1874 "micrococcal nuclease" 95.97 143 99.30 99.30 6.17e-98 BMRB 1875 "micrococcal nuclease" 95.97 143 99.30 99.30 6.17e-98 BMRB 1876 "micrococcal nuclease" 95.97 143 99.30 99.30 6.17e-98 BMRB 1877 "micrococcal nuclease" 95.97 143 99.30 99.30 6.17e-98 BMRB 1878 "micrococcal nuclease" 95.97 143 99.30 99.30 6.17e-98 BMRB 4010 SNOB 69.13 103 97.09 98.06 1.80e-64 BMRB 4052 "staphylococcal nuclease" 100.00 149 99.33 99.33 6.89e-103 BMRB 4053 "staphylococcal nuclease" 100.00 149 99.33 99.33 6.89e-103 PDB 1A2T "Staphylococcal Nuclease, B-Mercaptoethanol Disulfide To V23c Variant" 100.00 149 97.99 97.99 6.49e-101 PDB 1A2U "Staphylococcal Nuclease, V23c Variant, Complex With 1-N- Butane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 97.99 97.99 6.49e-101 PDB 1A3T "Staphylococcal Nuclease, V23c Variant, Complex With 2- Fluoroethane Thiol And 3',5'-Thymidine Diphosphate" 100.00 149 97.99 97.99 6.49e-101 PDB 1A3U "Staphylococcal Nuclease, Cyclohexane Thiol Disulfide To V23c Variant" 100.00 149 97.99 97.99 6.49e-101 PDB 1A3V "Staphylococcal Nuclease, Cyclopentane Thiol Disulfide To V23c Variant" 100.00 149 97.99 97.99 6.49e-101 PDB 1AEX "Staphylococcal Nuclease, Methane Thiol Disulfide To V23c Variant" 100.00 149 97.99 97.99 6.49e-101 PDB 1ENA "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 90.60 135 97.78 98.52 1.80e-90 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 97.99 98.66 3.41e-101 PDB 1EY0 "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" 100.00 149 98.66 98.66 1.11e-101 PDB 1EY4 "Structure Of S. Nuclease Stabilizing Mutant S59a" 100.00 149 97.99 98.66 3.09e-101 PDB 1EY5 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 97.99 97.99 5.00e-101 PDB 1EY6 "Structure Of S. Nuclease Stabilizing Mutant T41i" 100.00 149 97.99 97.99 5.82e-101 PDB 1EY7 "Structure Of S. Nuclease Stabilizing Mutant S128a" 100.00 149 97.99 98.66 3.09e-101 PDB 1EY8 "Structure Of S. Nuclease Stabilizing Triple Mutant P117gH124LS128A" 100.00 149 97.99 98.66 7.17e-101 PDB 1EY9 "Structure Of S. Nuclease Stabilizing Quadruple Mutant T41iP117GH124LS128A" 100.00 149 97.32 97.99 4.85e-100 PDB 1EYD "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" 100.00 149 98.66 98.66 1.11e-101 PDB 1EZ8 "Structure Of S. Nuclease Stabilizing Mutant T33v" 100.00 149 97.99 97.99 5.00e-101 PDB 1F2M "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 97.32 97.32 2.00e-100 PDB 1F2Y "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 97.32 97.32 7.93e-100 PDB 1F2Z "Simplification Of A Protein Loop In Staphylococcal Nuclease" 100.00 149 97.32 97.32 7.93e-100 PDB 1JOK "Averaged Structure For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 99.33 99.33 6.89e-103 PDB 1JOO "Averaged Structure For Unligated Staphylococcal Nuclease- H124l" 100.00 149 99.33 99.33 6.89e-103 PDB 1JOQ "Ensemble Structures For Staphylococcal Nuclease-H124l In Ternary Complex With Ca2+ And Thymidine-3',5'-Bisphosphate" 100.00 149 99.33 99.33 6.89e-103 PDB 1JOR "Ensemble Structures For Unligated Staphylococcal Nuclease- H124l" 100.00 149 99.33 99.33 6.89e-103 PDB 1KAA "Stress And Strain In Staphylococcal Nuclease" 91.28 136 97.79 97.79 7.50e-91 PDB 1KAB "Stress And Strain In Staphylococcal Nuclease" 91.28 136 97.79 97.79 1.27e-90 PDB 1NSN "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" 100.00 149 97.32 98.66 3.34e-100 PDB 1NUC "Staphylococcal Nuclease, V23c Variant" 100.00 149 97.99 97.99 2.59e-101 PDB 1RKN "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" 73.83 110 98.18 98.18 4.35e-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 98.66 98.66 1.11e-101 PDB 1SNM "Active Site Mutant Glu-43 (right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" 100.00 149 98.66 98.66 1.30e-101 PDB 1SNO "Protein Stability In Staphylococcal Nuclease" 100.00 149 99.33 99.33 6.89e-103 PDB 1SNP "Protein Stability In Staphylococcal Nuclease" 100.00 149 98.66 98.66 2.08e-101 PDB 1SNQ "Protein Stability In Staphylococcal Nuclease" 100.00 149 97.99 97.99 2.97e-100 PDB 1STA "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 101.34 151 97.35 97.35 1.24e-99 PDB 1STB "Accommodation Of Insertion Mutations On The Surface And In The Interior Of Staphylococcal Nuclease" 100.67 150 98.00 98.00 7.11e-100 PDB 1STG "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 98.66 98.66 1.11e-101 PDB 1STH "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" 100.00 149 98.66 98.66 1.11e-101 PDB 1STN "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" 100.00 149 98.66 98.66 1.11e-101 PDB 1STY "The Alpha Aneurism: A Structural Motif Revealed In An Insertion Mutant Of Staphylococcal Nuclease" 100.67 150 98.00 98.00 7.51e-100 PDB 1SYC "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 97.99 97.99 2.31e-100 PDB 1SYD "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 97.99 97.99 2.31e-100 PDB 1SYE "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 97.99 97.99 1.47e-100 PDB 1SYF "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 97.99 97.99 1.47e-100 PDB 1SYG "Engineering Alternative Beta-Turn Types In Staphylococcal Nuclease" 100.00 149 97.99 97.99 1.25e-100 PDB 1U9R "Crystal Structure Of Staphylococcal Nuclease Mutant V66eP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.32 97.99 8.10e-100 PDB 2ENB "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" 90.60 135 97.78 98.52 1.80e-90 PDB 2EXZ "Crystal Structure Of Staphylococcal Nuclease Mutant T22c" 100.00 149 97.99 97.99 3.72e-101 PDB 2EY1 "Crystal Structure Of Staphylococcal Nuclease Mutant T22v" 100.00 149 97.99 97.99 5.00e-101 PDB 2EY2 "Crystal Structure Of Staphylococcal Nuclease Mutant T41c" 100.00 149 97.99 97.99 3.72e-101 PDB 2EY5 "Crystal Structure Of Staphylococcal Nuclease Mutant T41s" 100.00 149 97.99 98.66 2.33e-101 PDB 2EY6 "Crystal Structure Of Staphylococcal Nuclease Mutant T41v" 100.00 149 97.99 97.99 5.00e-101 PDB 2EYF "Crystal Structure Of Staphylococcal Nuclease Mutant T44v" 100.00 149 97.99 97.99 5.00e-101 PDB 2EYH "Crystal Structure Of Staphylococcal Nuclease Mutant T62s" 100.00 149 97.99 98.66 2.33e-101 PDB 2EYJ "Crystal Structure Of Staphylococcal Nuclease Mutant T62v" 100.00 149 97.99 97.99 5.00e-101 PDB 2EYL "Crystal Structure Of Staphylococcal Nuclease Mutant T82s" 100.00 149 97.99 98.66 2.33e-101 PDB 2EYM "Crystal Structure Of Staphylococcal Nuclease Mutant T120c" 100.00 149 97.99 97.99 3.72e-101 PDB 2EYO "Crystal Structure Of Staphylococcal Nuclease Mutant T120s" 100.00 149 97.99 98.66 2.33e-101 PDB 2EYP "Crystal Structure Of Staphylococcal Nuclease Mutant T120v" 100.00 149 97.99 97.99 5.00e-101 PDB 2F0D "Crystal Structure Of Staphylococcal Nuclease Mutant I92v" 100.00 149 97.99 98.66 1.60e-101 PDB 2F0E "Crystal Structure Of Staphylococcal Nuclease Mutant V23l" 100.00 149 97.99 98.66 2.93e-101 PDB 2F0F "Crystal Structure Of Staphylococcal Nuclease Mutant L25i" 100.00 149 97.99 98.66 2.08e-101 PDB 2F0G "Crystal Structure Of Staphylococcal Nuclease Mutant V66i" 100.00 149 97.99 98.66 1.42e-101 PDB 2F0H "Crystal Structure Of Staphylococcal Nuclease Mutant V66l" 100.00 149 97.99 98.66 2.93e-101 PDB 2F0I "Crystal Structure Of Staphylococcal Nuclease Mutant I72l" 100.00 149 97.99 98.66 2.51e-101 PDB 2F0J "Crystal Structure Of Staphylococcal Nuclease Mutant I72v" 100.00 149 97.99 98.66 1.60e-101 PDB 2F0K "Crystal Structure Of Staphylococcal Nuclease Mutant V23iL25I" 100.00 149 97.32 98.66 3.60e-101 PDB 2F0L "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72L" 100.00 149 97.32 98.66 7.32e-101 PDB 2F0M "Crystal Structure Of Staphylococcal Nuclease Mutant V23lI72V" 100.00 149 97.32 98.66 5.28e-101 PDB 2F0N "Crystal Structure Of Staphylococcal Nuclease Mutant L25iI72L" 100.00 149 97.32 98.66 6.93e-101 PDB 2F0O "Crystal Structure Of Staphylococcal Nuclease Mutant V66iI72V" 100.00 149 97.32 98.66 3.06e-101 PDB 2F0P "Crystal Structure Of Staphylococcal Nuclease Mutant V66iV99I" 100.00 149 97.32 98.66 2.23e-101 PDB 2F0Q "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92L" 100.00 149 97.32 98.66 7.32e-101 PDB 2F0S "Crystal Structure Of Staphylococcal Nuclease Mutant V66lI92V" 100.00 149 97.32 98.66 5.28e-101 PDB 2F0T "Crystal Structure Of Staphylococcal Nuclease Mutant V66lV99I" 100.00 149 97.32 98.66 4.24e-101 PDB 2F3V "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" 73.83 110 98.18 98.18 3.42e-70 PDB 2F3W "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" 73.83 110 99.09 99.09 1.65e-71 PDB 2KHS "Solution Structure Of Snase121:snase(111-143) Complex" 81.21 121 99.17 99.17 6.70e-81 PDB 2KQ3 "Solution Structure Of Snase140" 93.96 140 99.29 99.29 1.60e-95 PDB 2LKV "Staphylococcal Nuclease Phs Variant" 100.00 149 97.99 98.66 7.17e-101 PDB 2M00 "Solution Structure Of Staphylococcal Nuclease E43s Mutant In The Presence Of Ssdna And Cd2+" 100.00 149 100.00 100.00 1.24e-103 PDB 2NUC "Staphlococcal Nuclease, Ethane Thiol Disulfide To V23c Variant" 100.00 149 97.99 97.99 6.49e-101 PDB 2OXP "Crystal Structure Of Staphylococcal Nuclease Mutant V66dP117GH124LS128A" 100.00 149 97.32 97.99 1.24e-99 PDB 2PW5 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.32 97.99 6.10e-100 PDB 2PW7 "Crystal Structure Of Staphylococcal Nuclease Variant V66yP117GH124LS128A AT 100K" 100.00 149 97.32 97.99 6.10e-100 PDB 2PYK "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.32 97.99 7.34e-100 PDB 2PZT "Crystal Structure Of Staphylococcal Nuclease Variant V66qP117GH124LS128A AT 100 K" 100.00 149 97.32 97.99 7.34e-100 PDB 2PZU "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT CRYOGENIC TEMPERATURE" 100.00 149 97.32 97.99 9.86e-100 PDB 2PZW "Crystal Structure Of Staphylococcal Nuclease Variant V66nP117GH124LS128A AT ROOM TEMPERATURE" 100.00 149 97.32 97.99 9.86e-100 PDB 2RKS "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38k At Cryogenic Temperature" 100.00 149 97.32 97.99 9.04e-100 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 97.99 97.99 1.10e-100 PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of Staphylococcal Nuclease, Nmr, 10 Structures" 69.13 103 97.09 98.06 1.80e-64 PDB 3D6C "Crystal Structure Of Staphylococcal Nuclease Variant Phs L38e At Cryogenic Temperature" 100.00 149 97.32 97.99 7.50e-100 PDB 3DMU "Crystal Structure Of Staphylococcal Nuclease Variant Phs T62k At Cryogenic Temperature" 100.00 149 97.32 97.99 6.88e-100 PDB 3NUC "Staphlococcal Nuclease, 1-N-Propane Thiol Disulfide To V23c Variant" 100.00 149 97.99 97.99 6.49e-101 PDB 4G57 "Staphylococcal Nuclease Double Mutant I72l, I92l" 90.60 135 97.04 98.52 3.38e-90 PDB 4H7B "Crystal Structure Of Staphylococcal Nuclease Mutant I72vV99L" 100.00 149 97.32 98.66 5.28e-101 PDB 4ID6 "Crystal Structure Of Staphylococcal Nuclease Mutant V23i/i72l" 100.00 149 97.32 98.66 3.84e-101 PDB 4K14 "Crystal Structure Of Staphylococcal Nuclease Mutant V66i/v99l" 91.28 136 97.06 98.53 6.30e-91 PDB 4K5X "Crystal Structure Of Staphylococcal Nuclease Variant V23m/l36f At Cryogenic Temperature" 100.00 149 97.32 97.99 9.62e-101 PDB 4K6D "Crystal Structure Of Staphylococcal Nuclease Variant V23m/t62f At Cryogenic Temperature" 100.00 149 97.32 97.99 3.49e-100 PDB 4K8I "Crystal Structure Of Staphylococcal Nuclease Mutant I92v/v99l" 90.60 135 97.04 98.52 2.69e-90 PDB 4K8J "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/v66i" 90.60 135 97.04 98.52 2.39e-90 PDB 4WOR "Staphylococcal Nuclease In Complex With Ca2+ And Thymidine-3'-5'- Diphosphate (pdtp) At Room Temperature" 100.00 149 98.66 98.66 1.11e-101 PDB 5NUC "Staphylococcal Nuclease, 1-N-Pentane Thiol Disulfide To V23c Variant" 100.00 149 97.99 97.99 6.49e-101 DBJ BAB41979 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus N315]" 100.00 228 98.66 98.66 9.23e-103 DBJ BAB56977 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu50]" 100.00 228 98.66 98.66 9.23e-103 DBJ BAB94634 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus MW2]" 100.00 228 99.33 99.33 2.31e-103 DBJ BAF67032 "thermonuclease precursor [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 228 99.33 99.33 2.66e-103 DBJ BAF77694 "staphylococcal nuclease [Staphylococcus aureus subsp. aureus Mu3]" 100.00 228 98.66 98.66 9.23e-103 EMBL CAA24594 "nuclease [Staphylococcus aureus]" 100.00 231 98.66 98.66 3.78e-102 EMBL CAG39855 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 228 99.33 99.33 2.02e-103 EMBL CAG42530 "thermonuclease precursor [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 228 99.33 99.33 2.31e-103 EMBL CAI80436 "staphylococcal thermonuclease precursor [Staphylococcus aureus RF122]" 100.00 228 98.66 99.33 1.16e-102 EMBL CAQ49298 "thermonuclease (TNase) (Micrococcal nuclease)(Staphylococcal nuclease) [Staphylococcus aureus subsp. aureus ST398]" 100.00 228 99.33 99.33 2.33e-103 GB AAC14660 "deltaSP-Nuc [Cloning vector pFUN]" 100.00 155 98.66 98.66 1.46e-101 GB AAW36415 "thermonuclease precursor [Staphylococcus aureus subsp. aureus COL]" 100.00 228 99.33 99.33 2.66e-103 GB ABD22328 "thermonuclease precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 228 99.33 99.33 2.66e-103 GB ABD29945 "thermonuclease precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 228 99.33 99.33 2.66e-103 GB ABE02272 "nuclease [Staphylococcus aureus]" 97.32 227 98.62 98.62 3.09e-99 PRF 1109959A nuclease,staphylococcal 100.00 242 98.66 98.66 5.01e-102 PRF 710414A nuclease 100.00 149 98.66 98.66 1.11e-101 REF WP_000141556 "thermonuclease [Staphylococcus aureus]" 100.00 228 99.33 99.33 3.17e-103 REF WP_000141557 "thermonuclease [Staphylococcus aureus]" 100.00 228 98.66 98.66 9.23e-103 REF WP_001548082 "thermonuclease [Staphylococcus aureus]" 100.00 228 99.33 99.33 2.66e-103 REF WP_001566557 "thermonuclease [Staphylococcus aureus]" 100.00 228 99.33 99.33 2.72e-103 REF WP_001574556 "thermonuclease [Staphylococcus aureus]" 100.00 228 99.33 99.33 2.33e-103 SP P00644 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains:" 100.00 231 98.66 98.66 3.78e-102 SP Q5HHM4 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.33 99.33 2.66e-103 SP Q6GB41 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.33 99.33 2.31e-103 SP Q6GIK1 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 99.33 99.33 2.02e-103 SP Q7A6P2 "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Flags: Pr" 100.00 228 98.66 98.66 9.23e-103 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $staph_nuc_E43S '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 $staph_nuc_E43S 'recombinant technology' . Escherichia coli . pET-3d 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 $staph_nuc_E43S . mM 1.0 1.5 '[U-13C; U-15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'potassium chloride' 150 mM . . 'natural abundance' CdCl2 10 mM . . 'natural abundance' 'sodium azide' 0.2% w/v . . 'natural abundance' '8-mer ssDNA(5'-CACTTCAT-3')' . mM 1.5 2.25 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 210 . mM pH 6.6 . pH pressure 1 . atm temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HBHANH' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name staph_nuc_E43S _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 8.32 0.02 1 2 2 2 THR HA H 4.43 0.02 1 3 2 2 THR HB H 4.23 0.02 1 4 2 2 THR HG2 H 1.25 0.02 1 5 2 2 THR C C 174.4 0.3 1 6 2 2 THR CA C 62.1 0.3 1 7 2 2 THR CB C 69.9 0.3 1 8 2 2 THR CG2 C 21.6 0.3 1 9 2 2 THR N N 120.3 0.2 1 10 3 3 SER H H 8.52 0.02 1 11 3 3 SER HA H 5 0.02 1 12 3 3 SER HB2 H 4.16 0.02 1 13 3 3 SER HB3 H 4.16 0.02 1 14 3 3 SER CA C 58.4 0.3 1 15 3 3 SER CB C 68.8 0.3 1 16 3 3 SER N N 118.7 0.2 1 17 4 4 THR HA H 4.38 0.02 1 18 4 4 THR HB H 4.28 0.02 1 19 4 4 THR HG2 H 1.24 0.02 1 20 4 4 THR C C 174.4 0.3 1 21 4 4 THR CA C 62 0.3 1 22 4 4 THR CB C 69.7 0.3 1 23 4 4 THR CG2 C 21.6 0.3 1 24 5 5 LYS H H 8.32 0.02 1 25 5 5 LYS HA H 4.37 0.02 1 26 5 5 LYS HB2 H 1.78 0.02 2 27 5 5 LYS HB3 H 1.87 0.02 2 28 5 5 LYS HG2 H 1.47 0.02 1 29 5 5 LYS HG3 H 1.47 0.02 1 30 5 5 LYS HD2 H 1.73 0.02 1 31 5 5 LYS HD3 H 1.73 0.02 1 32 5 5 LYS HE2 H 3.03 0.02 1 33 5 5 LYS HE3 H 3.03 0.02 1 34 5 5 LYS C C 176.1 0.3 1 35 5 5 LYS CA C 56.5 0.3 1 36 5 5 LYS CB C 32.9 0.3 1 37 5 5 LYS CG C 24.8 0.3 1 38 5 5 LYS CD C 28.9 0.3 1 39 5 5 LYS CE C 42.1 0.3 1 40 5 5 LYS N N 124 0.2 1 41 6 6 LYS H H 8.22 0.02 1 42 6 6 LYS HA H 4.4 0.02 1 43 6 6 LYS HB2 H 1.74 0.02 2 44 6 6 LYS HB3 H 1.87 0.02 2 45 6 6 LYS HG2 H 1.46 0.02 1 46 6 6 LYS HG3 H 1.46 0.02 1 47 6 6 LYS HD2 H 1.94 0.02 1 48 6 6 LYS HD3 H 1.94 0.02 1 49 6 6 LYS HE2 H 2.72 0.02 2 50 6 6 LYS HE3 H 2.95 0.02 2 51 6 6 LYS C C 176.2 0.3 1 52 6 6 LYS CA C 55.9 0.3 1 53 6 6 LYS CB C 33.6 0.3 1 54 6 6 LYS CG C 24.7 0.3 1 55 6 6 LYS CD C 28.9 0.3 1 56 6 6 LYS CE C 42.2 0.3 1 57 6 6 LYS N N 122.5 0.2 1 58 7 7 LEU H H 8.34 0.02 1 59 7 7 LEU HA H 4.55 0.02 1 60 7 7 LEU HB2 H 1.76 0.02 1 61 7 7 LEU HB3 H 1.76 0.02 1 62 7 7 LEU HG H 1.81 0.02 1 63 7 7 LEU HD1 H 1.01 0.02 2 64 7 7 LEU HD2 H 0.91 0.02 2 65 7 7 LEU C C 176.6 0.3 1 66 7 7 LEU CA C 54.8 0.3 1 67 7 7 LEU CB C 41.5 0.3 1 68 7 7 LEU CG C 27.5 0.3 1 69 7 7 LEU CD1 C 21.6 0.3 2 70 7 7 LEU CD2 C 24.7 0.3 2 71 7 7 LEU N N 122.2 0.2 1 72 8 8 HIS H H 8.86 0.02 1 73 8 8 HIS HA H 4.99 0.02 1 74 8 8 HIS HB2 H 3.17 0.02 2 75 8 8 HIS HB3 H 3.24 0.02 2 76 8 8 HIS HD2 H 7.17 0.02 1 77 8 8 HIS HE1 H 8.21 0.02 1 78 8 8 HIS C C 173.7 0.3 1 79 8 8 HIS CA C 55.3 0.3 1 80 8 8 HIS CB C 32.2 0.3 1 81 8 8 HIS CD2 C 120.2 0.3 1 82 8 8 HIS CE1 C 137.5 0.3 1 83 8 8 HIS N N 119.2 0.2 1 84 9 9 LYS H H 8.48 0.02 1 85 9 9 LYS HA H 4.84 0.02 1 86 9 9 LYS HB2 H 1.42 0.02 2 87 9 9 LYS HB3 H 1.52 0.02 2 88 9 9 LYS HG2 H 0.75 0.02 2 89 9 9 LYS HG3 H 1.33 0.02 2 90 9 9 LYS HD2 H 0.86 0.02 2 91 9 9 LYS HD3 H 1.04 0.02 2 92 9 9 LYS HE2 H 1.78 0.02 1 93 9 9 LYS HE3 H 1.78 0.02 1 94 9 9 LYS C C 176.4 0.3 1 95 9 9 LYS CA C 55.7 0.3 1 96 9 9 LYS CB C 34.7 0.3 1 97 9 9 LYS CG C 25.6 0.3 1 98 9 9 LYS CD C 29.1 0.3 1 99 9 9 LYS CE C 40.8 0.3 1 100 9 9 LYS N N 124 0.2 1 101 10 10 GLU H H 9.39 0.02 1 102 10 10 GLU HA H 5.06 0.02 1 103 10 10 GLU HB2 H 2.15 0.02 2 104 10 10 GLU HB3 H 2.51 0.02 2 105 10 10 GLU HG2 H 2.44 0.02 1 106 10 10 GLU HG3 H 2.44 0.02 1 107 10 10 GLU C C 173.2 0.3 1 108 10 10 GLU CA C 53.4 0.3 1 109 10 10 GLU CB C 33 0.3 1 110 10 10 GLU CG C 37 0.3 1 111 10 10 GLU N N 123.1 0.2 1 112 11 11 PRO HA H 4.9 0.02 1 113 11 11 PRO HB2 H 2.43 0.02 2 114 11 11 PRO HB3 H 2.07 0.02 2 115 11 11 PRO HG2 H 2.14 0.02 2 116 11 11 PRO HG3 H 2.2 0.02 2 117 11 11 PRO HD2 H 3.95 0.02 1 118 11 11 PRO HD3 H 3.95 0.02 1 119 11 11 PRO C C 175.4 0.3 1 120 11 11 PRO CA C 63.1 0.3 1 121 11 11 PRO CB C 33 0.3 1 122 11 11 PRO CG C 27.3 0.3 1 123 11 11 PRO CD C 50.5 0.3 1 124 12 12 ALA H H 8.07 0.02 1 125 12 12 ALA HA H 4.99 0.02 1 126 12 12 ALA HB H 1.32 0.02 1 127 12 12 ALA C C 175.4 0.3 1 128 12 12 ALA CA C 51.6 0.3 1 129 12 12 ALA CB C 24.6 0.3 1 130 12 12 ALA N N 119.7 0.2 1 131 13 13 THR H H 8.09 0.02 1 132 13 13 THR HA H 4.7 0.02 1 133 13 13 THR HB H 4.11 0.02 1 134 13 13 THR HG2 H 1.28 0.02 1 135 13 13 THR C C 174 0.3 1 136 13 13 THR CA C 60.7 0.3 1 137 13 13 THR CB C 71.6 0.3 1 138 13 13 THR CG2 C 22.2 0.3 1 139 13 13 THR N N 109.1 0.2 1 140 14 14 LEU H H 9.15 0.02 1 141 14 14 LEU HA H 4.14 0.02 1 142 14 14 LEU HB2 H 1.14 0.02 2 143 14 14 LEU HB3 H 1.92 0.02 2 144 14 14 LEU HG H 1.23 0.02 1 145 14 14 LEU HD1 H 0.89 0.02 2 146 14 14 LEU HD2 H 0.72 0.02 2 147 14 14 LEU C C 176.7 0.3 1 148 14 14 LEU CA C 56.8 0.3 1 149 14 14 LEU CB C 42.9 0.3 1 150 14 14 LEU CG C 26.8 0.3 1 151 14 14 LEU CD1 C 26.7 0.3 2 152 14 14 LEU CD2 C 23.2 0.3 2 153 14 14 LEU N N 125.2 0.2 1 154 15 15 ILE H H 8.46 0.02 1 155 15 15 ILE HA H 4.22 0.02 1 156 15 15 ILE HB H 1.33 0.02 1 157 15 15 ILE HG12 H 1.01 0.02 2 158 15 15 ILE HG13 H 1.61 0.02 2 159 15 15 ILE HG2 H 0.9 0.02 1 160 15 15 ILE HD1 H 0.83 0.02 1 161 15 15 ILE C C 175.9 0.3 1 162 15 15 ILE CA C 64.3 0.3 1 163 15 15 ILE CB C 38.7 0.3 1 164 15 15 ILE CG1 C 27.7 0.3 1 165 15 15 ILE CG2 C 16.8 0.3 1 166 15 15 ILE CD1 C 14.3 0.3 1 167 15 15 ILE N N 125.2 0.2 1 168 16 16 LYS H H 8.05 0.02 1 169 16 16 LYS HA H 4.46 0.02 1 170 16 16 LYS HB2 H 1.29 0.02 2 171 16 16 LYS HB3 H 1.85 0.02 2 172 16 16 LYS HG2 H 1.29 0.02 1 173 16 16 LYS HG3 H 1.29 0.02 1 174 16 16 LYS HD2 H 1.65 0.02 1 175 16 16 LYS HD3 H 1.65 0.02 1 176 16 16 LYS HE2 H 2.89 0.02 2 177 16 16 LYS HE3 H 2.94 0.02 2 178 16 16 LYS C C 174 0.3 1 179 16 16 LYS CA C 56.6 0.3 1 180 16 16 LYS CB C 35.3 0.3 1 181 16 16 LYS CG C 24.3 0.3 1 182 16 16 LYS CD C 29.2 0.3 1 183 16 16 LYS CE C 41.9 0.3 1 184 16 16 LYS N N 114.1 0.2 1 185 17 17 ALA H H 9.47 0.02 1 186 17 17 ALA HA H 4.48 0.02 1 187 17 17 ALA HB H 1.43 0.02 1 188 17 17 ALA C C 175.7 0.3 1 189 17 17 ALA CA C 52.3 0.3 1 190 17 17 ALA CB C 18.2 0.3 1 191 17 17 ALA N N 129.1 0.2 1 192 18 18 ILE H H 8.07 0.02 1 193 18 18 ILE HA H 4.11 0.02 1 194 18 18 ILE HB H 1.76 0.02 1 195 18 18 ILE HG12 H 1.03 0.02 2 196 18 18 ILE HG13 H 1.43 0.02 2 197 18 18 ILE HG2 H 0.79 0.02 1 198 18 18 ILE HD1 H 0.76 0.02 1 199 18 18 ILE C C 175.1 0.3 1 200 18 18 ILE CA C 63.2 0.3 1 201 18 18 ILE CB C 37.8 0.3 1 202 18 18 ILE CG1 C 27.2 0.3 1 203 18 18 ILE CG2 C 17.1 0.3 1 204 18 18 ILE CD1 C 13.4 0.3 1 205 18 18 ILE N N 123.5 0.2 1 206 19 19 ASP H H 8.29 0.02 1 207 19 19 ASP HA H 4.73 0.02 1 208 19 19 ASP HB2 H 2.86 0.02 2 209 19 19 ASP HB3 H 3.04 0.02 2 210 19 19 ASP C C 176.8 0.3 1 211 19 19 ASP CA C 53.4 0.3 1 212 19 19 ASP CB C 40.1 0.3 1 213 19 19 ASP N N 120.5 0.2 1 214 20 20 GLY H H 8.46 0.02 1 215 20 20 GLY HA2 H 3.67 0.02 2 216 20 20 GLY HA3 H 3.81 0.02 2 217 20 20 GLY C C 173.3 0.3 1 218 20 20 GLY CA C 47.7 0.3 1 219 20 20 GLY N N 103.5 0.2 1 220 21 21 ASP H H 7.64 0.02 1 221 21 21 ASP HA H 4.85 0.02 1 222 21 21 ASP HB2 H 2.79 0.02 2 223 21 21 ASP HB3 H 2.88 0.02 2 224 21 21 ASP C C 175.3 0.3 1 225 21 21 ASP CA C 52.1 0.3 1 226 21 21 ASP CB C 40.6 0.3 1 227 21 21 ASP N N 111.2 0.2 1 228 22 22 THR H H 7.61 0.02 1 229 22 22 THR HA H 5.7 0.02 1 230 22 22 THR HB H 3.81 0.02 1 231 22 22 THR HG2 H 1.15 0.02 1 232 22 22 THR C C 174 0.3 1 233 22 22 THR CA C 61 0.3 1 234 22 22 THR CB C 71.8 0.3 1 235 22 22 THR CG2 C 22.5 0.3 1 236 22 22 THR N N 113.2 0.2 1 237 23 23 VAL H H 8.91 0.02 1 238 23 23 VAL HA H 4.62 0.02 1 239 23 23 VAL HB H 1.91 0.02 1 240 23 23 VAL HG1 H 0.84 0.02 2 241 23 23 VAL HG2 H 0.78 0.02 2 242 23 23 VAL C C 172.1 0.3 1 243 23 23 VAL CA C 60.1 0.3 1 244 23 23 VAL CB C 36.2 0.3 1 245 23 23 VAL CG1 C 21.9 0.3 2 246 23 23 VAL CG2 C 20.1 0.3 2 247 23 23 VAL N N 118 0.2 1 248 24 24 LYS H H 9.47 0.02 1 249 24 24 LYS HA H 5.44 0.02 1 250 24 24 LYS HB2 H 1.68 0.02 2 251 24 24 LYS HB3 H 2.02 0.02 2 252 24 24 LYS HG2 H 1.36 0.02 1 253 24 24 LYS HG3 H 1.36 0.02 1 254 24 24 LYS HD2 H 1.62 0.02 1 255 24 24 LYS HD3 H 1.62 0.02 1 256 24 24 LYS HE2 H 2.83 0.02 1 257 24 24 LYS HE3 H 2.83 0.02 1 258 24 24 LYS C C 175.2 0.3 1 259 24 24 LYS CA C 55.6 0.3 1 260 24 24 LYS CB C 34.4 0.3 1 261 24 24 LYS CG C 25.6 0.3 1 262 24 24 LYS CD C 29.9 0.3 1 263 24 24 LYS CE C 42 0.3 1 264 24 24 LYS N N 127 0.2 1 265 25 25 LEU H H 9.38 0.02 1 266 25 25 LEU HA H 5.21 0.02 1 267 25 25 LEU HB2 H 1.39 0.02 2 268 25 25 LEU HB3 H 1.78 0.02 2 269 25 25 LEU HG H 1.49 0.02 1 270 25 25 LEU HD1 H 0.73 0.02 2 271 25 25 LEU HD2 H 0 0.02 2 272 25 25 LEU C C 174.5 0.3 1 273 25 25 LEU CA C 53.1 0.3 1 274 25 25 LEU CB C 45.5 0.3 1 275 25 25 LEU CG C 26.5 0.3 1 276 25 25 LEU CD1 C 25.1 0.3 2 277 25 25 LEU CD2 C 25.1 0.3 2 278 25 25 LEU N N 127 0.2 1 279 26 26 MET H H 9.53 0.02 1 280 26 26 MET HA H 4.88 0.02 1 281 26 26 MET HB2 H 1.74 0.02 2 282 26 26 MET HB3 H 2.29 0.02 2 283 26 26 MET HG2 H 2.14 0.02 2 284 26 26 MET HG3 H 2.49 0.02 2 285 26 26 MET C C 175.1 0.3 1 286 26 26 MET CA C 54.7 0.3 1 287 26 26 MET CB C 31.4 0.3 1 288 26 26 MET CG C 32.3 0.3 1 289 26 26 MET N N 122 0.2 1 290 27 27 TYR H H 9.04 0.02 1 291 27 27 TYR HA H 5.05 0.02 1 292 27 27 TYR HB2 H 2.99 0.02 2 293 27 27 TYR HB3 H 3.17 0.02 2 294 27 27 TYR HD1 H 7.35 0.02 1 295 27 27 TYR HD2 H 7.35 0.02 1 296 27 27 TYR HE1 H 6.93 0.02 1 297 27 27 TYR HE2 H 6.93 0.02 1 298 27 27 TYR C C 173.9 0.3 1 299 27 27 TYR CA C 57 0.3 1 300 27 27 TYR CB C 41.7 0.3 1 301 27 27 TYR CD1 C 133.6 0.3 1 302 27 27 TYR CD2 C 133.6 0.3 1 303 27 27 TYR CE1 C 118.2 0.3 1 304 27 27 TYR CE2 C 118.2 0.3 1 305 27 27 TYR N N 129.6 0.2 1 306 28 28 LYS H H 9.31 0.02 1 307 28 28 LYS HA H 3.59 0.02 1 308 28 28 LYS HB2 H 1.39 0.02 2 309 28 28 LYS HB3 H 1.76 0.02 2 310 28 28 LYS HG2 H 0.48 0.02 2 311 28 28 LYS HG3 H 0.83 0.02 2 312 28 28 LYS HD2 H 1.52 0.02 1 313 28 28 LYS HD3 H 1.52 0.02 1 314 28 28 LYS HE2 H 2.97 0.02 1 315 28 28 LYS HE3 H 2.97 0.02 1 316 28 28 LYS C C 176.9 0.3 1 317 28 28 LYS CA C 57.1 0.3 1 318 28 28 LYS CB C 29.7 0.3 1 319 28 28 LYS CG C 24.9 0.3 1 320 28 28 LYS CD C 29.7 0.3 1 321 28 28 LYS CE C 42.1 0.3 1 322 28 28 LYS N N 127.6 0.2 1 323 29 29 GLY H H 8.45 0.02 1 324 29 29 GLY HA2 H 3.56 0.02 2 325 29 29 GLY HA3 H 4.11 0.02 2 326 29 29 GLY C C 173.6 0.3 1 327 29 29 GLY CA C 45.6 0.3 1 328 29 29 GLY N N 102.4 0.2 1 329 30 30 GLN H H 7.82 0.02 1 330 30 30 GLN HA H 5.03 0.02 1 331 30 30 GLN HB2 H 2.06 0.02 2 332 30 30 GLN HB3 H 2.18 0.02 2 333 30 30 GLN HG2 H 2.39 0.02 1 334 30 30 GLN HG3 H 2.39 0.02 1 335 30 30 GLN HE21 H 6.86 0.02 1 336 30 30 GLN HE22 H 7.51 0.02 1 337 30 30 GLN C C 173.2 0.3 1 338 30 30 GLN CA C 52.2 0.3 1 339 30 30 GLN CB C 31.2 0.3 1 340 30 30 GLN CG C 33.3 0.3 1 341 30 30 GLN N N 119.3 0.2 1 342 30 30 GLN NE2 N 111.8 0.2 1 343 31 31 PRO HA H 4.88 0.02 1 344 31 31 PRO HB2 H 2.04 0.02 2 345 31 31 PRO HB3 H 1.9 0.02 2 346 31 31 PRO HG2 H 1.97 0.02 2 347 31 31 PRO HG3 H 2.25 0.02 2 348 31 31 PRO HD2 H 3.81 0.02 1 349 31 31 PRO HD3 H 3.81 0.02 1 350 31 31 PRO C C 177.4 0.3 1 351 31 31 PRO CA C 62.6 0.3 1 352 31 31 PRO CB C 31.9 0.3 1 353 31 31 PRO CG C 27.7 0.3 1 354 31 31 PRO CD C 50.6 0.3 1 355 32 32 MET H H 9.57 0.02 1 356 32 32 MET HA H 4.67 0.02 1 357 32 32 MET HB2 H 2 0.02 2 358 32 32 MET HB3 H 2.1 0.02 2 359 32 32 MET HG2 H 2.07 0.02 2 360 32 32 MET HG3 H 2.42 0.02 2 361 32 32 MET C C 174.6 0.3 1 362 32 32 MET CA C 55.8 0.3 1 363 32 32 MET CB C 37.2 0.3 1 364 32 32 MET CG C 32 0.3 1 365 32 32 MET N N 125.7 0.2 1 366 33 33 THR H H 8.99 0.02 1 367 33 33 THR HA H 4.51 0.02 1 368 33 33 THR HB H 4 0.02 1 369 33 33 THR HG2 H 1.01 0.02 1 370 33 33 THR C C 173.1 0.3 1 371 33 33 THR CA C 64.3 0.3 1 372 33 33 THR CB C 68.8 0.3 1 373 33 33 THR CG2 C 22.5 0.3 1 374 33 33 THR N N 123.6 0.2 1 375 34 34 PHE H H 9.61 0.02 1 376 34 34 PHE HA H 4.89 0.02 1 377 34 34 PHE HB2 H 2.36 0.02 2 378 34 34 PHE HB3 H 2.86 0.02 2 379 34 34 PHE HD1 H 6.9 0.02 1 380 34 34 PHE HD2 H 6.9 0.02 1 381 34 34 PHE HZ H 6.65 0.02 1 382 34 34 PHE C C 173.4 0.3 1 383 34 34 PHE CA C 57.3 0.3 1 384 34 34 PHE CB C 41.9 0.3 1 385 34 34 PHE CZ C 129.7 0.3 1 386 34 34 PHE N N 126.1 0.2 1 387 35 35 ARG H H 9.64 0.02 1 388 35 35 ARG HA H 5.08 0.02 1 389 35 35 ARG HB2 H 1.17 0.02 2 390 35 35 ARG HB3 H 1.94 0.02 2 391 35 35 ARG HG2 H 1.49 0.02 1 392 35 35 ARG HG3 H 1.49 0.02 1 393 35 35 ARG C C 174.6 0.3 1 394 35 35 ARG CA C 52.1 0.3 1 395 35 35 ARG CB C 33.6 0.3 1 396 35 35 ARG N N 124.2 0.2 1 397 38 38 LEU HA H 4.33 0.02 1 398 38 38 LEU HB2 H 1.9 0.02 2 399 38 38 LEU HB3 H 2.28 0.02 2 400 38 38 LEU HG H 1.83 0.02 1 401 38 38 LEU HD1 H 1.13 0.02 2 402 38 38 LEU HD2 H 1.06 0.02 2 403 38 38 LEU C C 175.2 0.3 1 404 38 38 LEU CA C 56.6 0.3 1 405 38 38 LEU CB C 40.1 0.3 1 406 38 38 LEU CG C 27.5 0.3 1 407 38 38 LEU CD1 C 24.6 0.3 2 408 38 38 LEU CD2 C 27.5 0.3 2 409 39 39 VAL H H 6.92 0.02 1 410 39 39 VAL HA H 5.58 0.02 1 411 39 39 VAL HB H 1.86 0.02 1 412 39 39 VAL HG1 H 0.93 0.02 2 413 39 39 VAL HG2 H 0.77 0.02 2 414 39 39 VAL C C 175.6 0.3 1 415 39 39 VAL CA C 57.8 0.3 1 416 39 39 VAL CB C 36.4 0.3 1 417 39 39 VAL CG1 C 22.4 0.3 2 418 39 39 VAL CG2 C 19.3 0.3 2 419 39 39 VAL N N 104.5 0.2 1 420 40 40 ASP H H 8.88 0.02 1 421 40 40 ASP HA H 5.26 0.02 1 422 40 40 ASP HB2 H 2.28 0.02 2 423 40 40 ASP HB3 H 2.49 0.02 2 424 40 40 ASP C C 174.6 0.3 1 425 40 40 ASP CA C 54.1 0.3 1 426 40 40 ASP CB C 44.1 0.3 1 427 40 40 ASP N N 121.5 0.2 1 428 41 41 THR H H 8.52 0.02 1 429 41 41 THR HA H 5.02 0.02 1 430 41 41 THR HB H 4.15 0.02 1 431 41 41 THR HG2 H 1.21 0.02 1 432 41 41 THR CA C 58.3 0.3 1 433 41 41 THR CB C 68.9 0.3 1 434 41 41 THR CG2 C 23.3 0.3 1 435 41 41 THR N N 118.7 0.2 1 436 42 42 PRO HA H 4.44 0.02 1 437 42 42 PRO HB2 H 1.44 0.02 2 438 42 42 PRO HB3 H 2.25 0.02 2 439 42 42 PRO HG2 H 1.85 0.02 2 440 42 42 PRO HG3 H 1.93 0.02 2 441 42 42 PRO HD2 H 3.53 0.02 2 442 42 42 PRO HD3 H 3.67 0.02 2 443 42 42 PRO CA C 62.2 0.3 1 444 42 42 PRO CB C 32.3 0.3 1 445 42 42 PRO CG C 28.3 0.3 1 446 42 42 PRO CD C 50.7 0.3 1 447 50 50 GLY C C 179.8 0.3 1 448 51 51 VAL H H 7.82 0.02 1 449 51 51 VAL HA H 4.16 0.02 1 450 51 51 VAL C C 178.6 0.3 1 451 51 51 VAL CA C 63.5 0.3 1 452 51 51 VAL N N 119.2 0.2 1 453 54 54 TYR C C 176.3 0.3 1 454 55 55 GLY H H 8.81 0.02 1 455 55 55 GLY HA2 H 3.65 0.02 2 456 55 55 GLY HA3 H 3.84 0.02 2 457 55 55 GLY C C 174.3 0.3 1 458 55 55 GLY CA C 48.4 0.3 1 459 55 55 GLY N N 108.9 0.2 1 460 57 57 GLU HA H 4.01 0.02 1 461 57 57 GLU HB2 H 1.92 0.02 1 462 57 57 GLU HB3 H 1.92 0.02 1 463 57 57 GLU HG2 H 2.25 0.02 1 464 57 57 GLU HG3 H 2.26 0.02 1 465 57 57 GLU C C 179.5 0.3 1 466 57 57 GLU CA C 61.7 0.3 1 467 58 58 ALA H H 8.94 0.02 1 468 58 58 ALA HA H 4.17 0.02 1 469 58 58 ALA HB H 1.74 0.02 1 470 58 58 ALA C C 178.7 0.3 1 471 58 58 ALA CA C 55.8 0.3 1 472 58 58 ALA CB C 18.2 0.3 1 473 58 58 ALA N N 125 0.2 1 474 59 59 SER H H 8.34 0.02 1 475 59 59 SER HA H 3.74 0.02 1 476 59 59 SER HB2 H 4 0.02 1 477 59 59 SER HB3 H 4 0.02 1 478 59 59 SER C C 177.1 0.3 1 479 59 59 SER CA C 62 0.3 1 480 59 59 SER CB C 62.9 0.3 1 481 59 59 SER N N 111.9 0.2 1 482 60 60 ALA H H 8.44 0.02 1 483 60 60 ALA HA H 4.07 0.02 1 484 60 60 ALA HB H 1.5 0.02 1 485 60 60 ALA C C 179.1 0.3 1 486 60 60 ALA CA C 55.1 0.3 1 487 60 60 ALA CB C 18.2 0.3 1 488 60 60 ALA N N 122.9 0.2 1 489 61 61 PHE H H 8.19 0.02 1 490 61 61 PHE HA H 4.05 0.02 1 491 61 61 PHE HB2 H 3.13 0.02 2 492 61 61 PHE HB3 H 3.36 0.02 2 493 61 61 PHE HD1 H 7.12 0.02 1 494 61 61 PHE HD2 H 7.12 0.02 1 495 61 61 PHE HE1 H 7.2 0.02 1 496 61 61 PHE HE2 H 7.2 0.02 1 497 61 61 PHE HZ H 7.19 0.02 1 498 61 61 PHE C C 178.1 0.3 1 499 61 61 PHE CA C 61.8 0.3 1 500 61 61 PHE CB C 39.8 0.3 1 501 61 61 PHE CD1 C 132.5 0.3 1 502 61 61 PHE CD2 C 132.5 0.3 1 503 61 61 PHE CE1 C 130.3 0.3 1 504 61 61 PHE CE2 C 130.3 0.3 1 505 61 61 PHE CZ C 129.7 0.3 1 506 61 61 PHE N N 121.7 0.2 1 507 62 62 THR H H 8.54 0.02 1 508 62 62 THR HA H 3.56 0.02 1 509 62 62 THR HB H 4.16 0.02 1 510 62 62 THR HG2 H 1.03 0.02 1 511 62 62 THR C C 175.3 0.3 1 512 62 62 THR CA C 67.6 0.3 1 513 62 62 THR CB C 68.4 0.3 1 514 62 62 THR CG2 C 22.1 0.3 1 515 62 62 THR N N 120.2 0.2 1 516 63 63 LYS H H 7.91 0.02 1 517 63 63 LYS HA H 3.56 0.02 1 518 63 63 LYS HB2 H 1.75 0.02 2 519 63 63 LYS HB3 H 1.79 0.02 2 520 63 63 LYS HG2 H 1.11 0.02 2 521 63 63 LYS HG3 H 1.25 0.02 2 522 63 63 LYS HD2 H 1.39 0.02 2 523 63 63 LYS HD3 H 1.64 0.02 2 524 63 63 LYS HE2 H 3 0.02 1 525 63 63 LYS HE3 H 3 0.02 1 526 63 63 LYS C C 176.8 0.3 1 527 63 63 LYS CA C 60.4 0.3 1 528 63 63 LYS CB C 33.3 0.3 1 529 63 63 LYS CG C 24.3 0.3 1 530 63 63 LYS CD C 30.2 0.3 1 531 63 63 LYS CE C 42 0.3 1 532 63 63 LYS N N 120 0.2 1 533 64 64 LYS H H 8 0.02 1 534 64 64 LYS HA H 3.94 0.02 1 535 64 64 LYS HB2 H 1.74 0.02 2 536 64 64 LYS HB3 H 1.95 0.02 2 537 64 64 LYS HG2 H 1.3 0.02 2 538 64 64 LYS HG3 H 1.37 0.02 2 539 64 64 LYS HD2 H 1.58 0.02 1 540 64 64 LYS HD3 H 1.58 0.02 1 541 64 64 LYS HE2 H 2.86 0.02 2 542 64 64 LYS HE3 H 2.99 0.02 2 543 64 64 LYS C C 178.7 0.3 1 544 64 64 LYS CA C 59.2 0.3 1 545 64 64 LYS CB C 31.9 0.3 1 546 64 64 LYS CG C 24.8 0.3 1 547 64 64 LYS CD C 29.3 0.3 1 548 64 64 LYS CE C 42 0.3 1 549 64 64 LYS N N 117.2 0.2 1 550 65 65 MET H H 7.68 0.02 1 551 65 65 MET HA H 3.89 0.02 1 552 65 65 MET HB2 H 1.8 0.02 1 553 65 65 MET HB3 H 1.8 0.02 1 554 65 65 MET HG2 H 2.13 0.02 2 555 65 65 MET HG3 H 2.45 0.02 2 556 65 65 MET C C 179.2 0.3 1 557 65 65 MET CA C 59.8 0.3 1 558 65 65 MET CB C 32.2 0.3 1 559 65 65 MET CG C 33 0.3 1 560 65 65 MET N N 116.2 0.2 1 561 66 66 VAL H H 8.22 0.02 1 562 66 66 VAL HA H 4.15 0.02 1 563 66 66 VAL HB H 2.16 0.02 1 564 66 66 VAL HG1 H 1.16 0.02 2 565 66 66 VAL HG2 H 0.89 0.02 2 566 66 66 VAL C C 177.5 0.3 1 567 66 66 VAL CA C 64.3 0.3 1 568 66 66 VAL CB C 31.1 0.3 1 569 66 66 VAL CG1 C 19.8 0.3 2 570 66 66 VAL CG2 C 21.7 0.3 2 571 66 66 VAL N N 107.7 0.2 1 572 67 67 GLU H H 8.75 0.02 1 573 67 67 GLU HA H 3.96 0.02 1 574 67 67 GLU HB2 H 1.87 0.02 2 575 67 67 GLU HB3 H 2.06 0.02 2 576 67 67 GLU HG2 H 2.19 0.02 2 577 67 67 GLU HG3 H 2.54 0.02 2 578 67 67 GLU C C 178 0.3 1 579 67 67 GLU CA C 59.2 0.3 1 580 67 67 GLU CB C 29.1 0.3 1 581 67 67 GLU CG C 37.9 0.3 1 582 67 67 GLU N N 121 0.2 1 583 68 68 ASN H H 7.4 0.02 1 584 68 68 ASN HA H 4.66 0.02 1 585 68 68 ASN HB2 H 2.87 0.02 2 586 68 68 ASN HB3 H 2.8 0.02 2 587 68 68 ASN HD21 H 7.05 0.02 2 588 68 68 ASN HD22 H 7.81 0.02 2 589 68 68 ASN C C 174.6 0.3 1 590 68 68 ASN CA C 53.4 0.3 1 591 68 68 ASN CB C 38.9 0.3 1 592 68 68 ASN N N 113.4 0.2 1 593 68 68 ASN ND2 N 113.7 0.2 1 594 69 69 ALA H H 6.68 0.02 1 595 69 69 ALA HA H 4.49 0.02 1 596 69 69 ALA HB H 1.33 0.02 1 597 69 69 ALA C C 177.8 0.3 1 598 69 69 ALA CA C 51.4 0.3 1 599 69 69 ALA CB C 19.2 0.3 1 600 69 69 ALA N N 121.1 0.2 1 601 70 70 LYS H H 10.13 0.02 1 602 70 70 LYS HA H 4.37 0.02 1 603 70 70 LYS HB2 H 1.93 0.02 2 604 70 70 LYS HB3 H 2.04 0.02 2 605 70 70 LYS HG2 H 1.54 0.02 2 606 70 70 LYS HG3 H 1.62 0.02 2 607 70 70 LYS HD2 H 1.71 0.02 1 608 70 70 LYS HD3 H 1.71 0.02 1 609 70 70 LYS HE2 H 3.04 0.02 1 610 70 70 LYS HE3 H 3.04 0.02 1 611 70 70 LYS C C 177.8 0.3 1 612 70 70 LYS CA C 57.8 0.3 1 613 70 70 LYS CB C 32 0.3 1 614 70 70 LYS CG C 25.1 0.3 1 615 70 70 LYS CD C 29 0.3 1 616 70 70 LYS CE C 42.1 0.3 1 617 70 70 LYS N N 125.7 0.2 1 618 71 71 LYS H H 8.92 0.02 1 619 71 71 LYS HA H 4.66 0.02 1 620 71 71 LYS HB2 H 1.68 0.02 2 621 71 71 LYS HB3 H 1.84 0.02 2 622 71 71 LYS HG2 H 1.21 0.02 2 623 71 71 LYS HG3 H 1.47 0.02 2 624 71 71 LYS HD2 H 1.64 0.02 1 625 71 71 LYS HD3 H 1.64 0.02 1 626 71 71 LYS HE2 H 2.89 0.02 1 627 71 71 LYS HE3 H 2.89 0.02 1 628 71 71 LYS C C 174.6 0.3 1 629 71 71 LYS CA C 55.5 0.3 1 630 71 71 LYS CB C 35.4 0.3 1 631 71 71 LYS CG C 24.8 0.3 1 632 71 71 LYS CD C 29.2 0.3 1 633 71 71 LYS CE C 41.9 0.3 1 634 71 71 LYS N N 121.3 0.2 1 635 72 72 ILE H H 8.96 0.02 1 636 72 72 ILE HA H 5.24 0.02 1 637 72 72 ILE HB H 1.87 0.02 1 638 72 72 ILE HG12 H 1.15 0.02 2 639 72 72 ILE HG13 H 1.46 0.02 2 640 72 72 ILE HG2 H 0.66 0.02 1 641 72 72 ILE HD1 H 0.88 0.02 1 642 72 72 ILE C C 175.3 0.3 1 643 72 72 ILE CA C 58.7 0.3 1 644 72 72 ILE CB C 38.1 0.3 1 645 72 72 ILE CG1 C 28 0.3 1 646 72 72 ILE CG2 C 17.4 0.3 1 647 72 72 ILE CD1 C 12.6 0.3 1 648 72 72 ILE N N 128.9 0.2 1 649 73 73 GLU H H 8.81 0.02 1 650 73 73 GLU HA H 5.24 0.02 1 651 73 73 GLU HB2 H 1.74 0.02 2 652 73 73 GLU HB3 H 1.81 0.02 2 653 73 73 GLU HG2 H 1.87 0.02 2 654 73 73 GLU HG3 H 1.96 0.02 2 655 73 73 GLU C C 174.9 0.3 1 656 73 73 GLU CA C 53.6 0.3 1 657 73 73 GLU CB C 36.2 0.3 1 658 73 73 GLU CG C 38 0.3 1 659 73 73 GLU N N 123.1 0.2 1 660 74 74 VAL H H 9.51 0.02 1 661 74 74 VAL HA H 4.55 0.02 1 662 74 74 VAL HB H 1.27 0.02 1 663 74 74 VAL HG1 H 0.26 0.02 2 664 74 74 VAL HG2 H 0 0.02 2 665 74 74 VAL C C 174 0.3 1 666 74 74 VAL CA C 59.5 0.3 1 667 74 74 VAL CB C 34.2 0.3 1 668 74 74 VAL CG1 C 20.3 0.3 2 669 74 74 VAL CG2 C 21.4 0.3 2 670 74 74 VAL N N 117.3 0.2 1 671 75 75 GLU H H 8.86 0.02 1 672 75 75 GLU HA H 5.16 0.02 1 673 75 75 GLU HB2 H 1.8 0.02 2 674 75 75 GLU HB3 H 2.93 0.02 2 675 75 75 GLU HG2 H 2.14 0.02 2 676 75 75 GLU HG3 H 2.3 0.02 2 677 75 75 GLU C C 175.6 0.3 1 678 75 75 GLU CA C 54.5 0.3 1 679 75 75 GLU CB C 35.9 0.3 1 680 75 75 GLU CG C 37.6 0.3 1 681 75 75 GLU N N 126.9 0.2 1 682 76 76 PHE H H 8.77 0.02 1 683 76 76 PHE HA H 4.74 0.02 1 684 76 76 PHE HB2 H 2.89 0.02 2 685 76 76 PHE HB3 H 3.57 0.02 2 686 76 76 PHE HD1 H 7.71 0.02 1 687 76 76 PHE HD2 H 7.71 0.02 1 688 76 76 PHE HE1 H 7.28 0.02 1 689 76 76 PHE HE2 H 7.28 0.02 1 690 76 76 PHE HZ H 6.77 0.02 1 691 76 76 PHE C C 175.6 0.3 1 692 76 76 PHE CA C 59.5 0.3 1 693 76 76 PHE CB C 39.7 0.3 1 694 76 76 PHE CD1 C 132.8 0.3 1 695 76 76 PHE CD2 C 132.8 0.3 1 696 76 76 PHE CE1 C 131.3 0.3 1 697 76 76 PHE CE2 C 131.3 0.3 1 698 76 76 PHE CZ C 128.6 0.3 1 699 76 76 PHE N N 126.4 0.2 1 700 77 77 ASP H H 9.31 0.02 1 701 77 77 ASP HA H 5.31 0.02 1 702 77 77 ASP HB2 H 2.46 0.02 2 703 77 77 ASP HB3 H 3.84 0.02 2 704 77 77 ASP C C 177.6 0.3 1 705 77 77 ASP CA C 51.8 0.3 1 706 77 77 ASP CB C 42.9 0.3 1 707 77 77 ASP N N 123 0.2 1 708 78 78 LYS H H 10.36 0.02 1 709 78 78 LYS HA H 4.24 0.02 1 710 78 78 LYS HB2 H 1.81 0.02 2 711 78 78 LYS HB3 H 1.92 0.02 2 712 78 78 LYS HG2 H 1.51 0.02 1 713 78 78 LYS HG3 H 1.51 0.02 1 714 78 78 LYS HD2 H 1.61 0.02 1 715 78 78 LYS HD3 H 1.61 0.02 1 716 78 78 LYS HE2 H 3.03 0.02 2 717 78 78 LYS HE3 H 3.12 0.02 2 718 78 78 LYS C C 177.1 0.3 1 719 78 78 LYS CA C 57.7 0.3 1 720 78 78 LYS CB C 33.4 0.3 1 721 78 78 LYS N N 119.1 0.2 1 722 79 79 GLY H H 8.68 0.02 1 723 79 79 GLY HA2 H 3.33 0.02 2 724 79 79 GLY HA3 H 4.38 0.02 2 725 79 79 GLY C C 173.6 0.3 1 726 79 79 GLY CA C 44.5 0.3 1 727 79 79 GLY N N 111.1 0.2 1 728 80 80 GLN H H 8.8 0.02 1 729 80 80 GLN HA H 4.14 0.02 1 730 80 80 GLN HB2 H 2.03 0.02 2 731 80 80 GLN HB3 H 2.13 0.02 2 732 80 80 GLN HG2 H 2.29 0.02 2 733 80 80 GLN HG3 H 2.44 0.02 2 734 80 80 GLN HE21 H 6.87 0.02 1 735 80 80 GLN HE22 H 7.54 0.02 1 736 80 80 GLN C C 176.9 0.3 1 737 80 80 GLN CA C 57.2 0.3 1 738 80 80 GLN CB C 29.2 0.3 1 739 80 80 GLN CG C 34 0.3 1 740 80 80 GLN N N 124.8 0.2 1 741 80 80 GLN NE2 N 112 0.2 1 742 81 81 ARG H H 8.64 0.02 1 743 81 81 ARG HA H 4.62 0.02 1 744 81 81 ARG HB2 H 1.57 0.02 2 745 81 81 ARG HB3 H 1.7 0.02 2 746 81 81 ARG HG2 H 1.37 0.02 2 747 81 81 ARG HG3 H 1.73 0.02 2 748 81 81 ARG HD2 H 2.24 0.02 2 749 81 81 ARG HD3 H 2.8 0.02 2 750 81 81 ARG C C 176.2 0.3 1 751 81 81 ARG CA C 57.5 0.3 1 752 81 81 ARG CB C 32 0.3 1 753 81 81 ARG CG C 28.5 0.3 1 754 81 81 ARG CD C 43.4 0.3 1 755 81 81 ARG N N 120.7 0.2 1 756 82 82 THR H H 7.3 0.02 1 757 82 82 THR HA H 5.54 0.02 1 758 82 82 THR HB H 3.83 0.02 1 759 82 82 THR HG2 H 0.94 0.02 1 760 82 82 THR C C 174.6 0.3 1 761 82 82 THR CA C 58.4 0.3 1 762 82 82 THR CB C 72.5 0.3 1 763 82 82 THR CG2 C 21.4 0.3 1 764 82 82 THR N N 107.9 0.2 1 765 83 83 ASP H H 8.59 0.02 1 766 83 83 ASP HA H 4.66 0.02 1 767 83 83 ASP HB2 H 2.44 0.02 2 768 83 83 ASP HB3 H 3.17 0.02 2 769 83 83 ASP C C 179 0.3 1 770 83 83 ASP CA C 51.7 0.3 1 771 83 83 ASP CB C 42.1 0.3 1 772 83 83 ASP N N 121.3 0.2 1 773 85 85 TYR H H 7.65 0.02 1 774 85 85 TYR HA H 4.6 0.02 1 775 85 85 TYR HB2 H 2.71 0.02 2 776 85 85 TYR HB3 H 3.27 0.02 2 777 85 85 TYR HD1 H 6.81 0.02 1 778 85 85 TYR HD2 H 6.81 0.02 1 779 85 85 TYR HE1 H 6.54 0.02 1 780 85 85 TYR HE2 H 6.54 0.02 1 781 85 85 TYR C C 176.1 0.3 1 782 85 85 TYR CA C 57.1 0.3 1 783 85 85 TYR CB C 37.9 0.3 1 784 85 85 TYR CD1 C 132.5 0.3 1 785 85 85 TYR CD2 C 132.5 0.3 1 786 85 85 TYR CE1 C 117.8 0.3 1 787 85 85 TYR CE2 C 117.8 0.3 1 788 85 85 TYR N N 119.3 0.2 1 789 86 86 GLY H H 8.12 0.02 1 790 86 86 GLY HA2 H 3.6 0.02 2 791 86 86 GLY HA3 H 4.2 0.02 2 792 86 86 GLY C C 174.4 0.3 1 793 86 86 GLY CA C 45.4 0.3 1 794 86 86 GLY N N 108.5 0.2 1 795 87 87 ARG H H 8.6 0.02 1 796 87 87 ARG HA H 4.43 0.02 1 797 87 87 ARG HB2 H 1.32 0.02 2 798 87 87 ARG HB3 H 1.99 0.02 2 799 87 87 ARG C C 177 0.3 1 800 87 87 ARG CA C 55.3 0.3 1 801 87 87 ARG CB C 30 0.3 1 802 87 87 ARG N N 121.6 0.2 1 803 88 88 GLY H H 8.78 0.02 1 804 88 88 GLY HA2 H 2.59 0.02 2 805 88 88 GLY HA3 H 4.44 0.02 2 806 88 88 GLY C C 171.8 0.3 1 807 88 88 GLY CA C 44.8 0.3 1 808 88 88 GLY N N 108 0.2 1 809 89 89 LEU H H 8.22 0.02 1 810 89 89 LEU HA H 5.19 0.02 1 811 89 89 LEU HB2 H 1.11 0.02 2 812 89 89 LEU HB3 H 1.75 0.02 2 813 89 89 LEU HG H 1.41 0.02 1 814 89 89 LEU HD1 H 0.6 0.02 2 815 89 89 LEU HD2 H 0.64 0.02 2 816 89 89 LEU C C 174.8 0.3 1 817 89 89 LEU CA C 52.8 0.3 1 818 89 89 LEU CB C 42.9 0.3 1 819 89 89 LEU CG C 25.4 0.3 1 820 89 89 LEU CD1 C 25.4 0.3 2 821 89 89 LEU CD2 C 21.9 0.3 2 822 89 89 LEU N N 125.1 0.2 1 823 90 90 ALA H H 7.4 0.02 1 824 90 90 ALA HA H 4.79 0.02 1 825 90 90 ALA HB H 0.78 0.02 1 826 90 90 ALA C C 177 0.3 1 827 90 90 ALA CA C 50.8 0.3 1 828 90 90 ALA CB C 23.7 0.3 1 829 90 90 ALA N N 119.9 0.2 1 830 91 91 TYR H H 9 0.02 1 831 91 91 TYR HA H 4.65 0.02 1 832 91 91 TYR HB2 H 2.81 0.02 2 833 91 91 TYR HB3 H 3.47 0.02 2 834 91 91 TYR HD1 H 7.13 0.02 1 835 91 91 TYR HD2 H 7.13 0.02 1 836 91 91 TYR HE1 H 6.54 0.02 1 837 91 91 TYR HE2 H 6.54 0.02 1 838 91 91 TYR C C 174.6 0.3 1 839 91 91 TYR CA C 57.2 0.3 1 840 91 91 TYR CB C 37.6 0.3 1 841 91 91 TYR CD1 C 132.4 0.3 1 842 91 91 TYR CD2 C 132.4 0.3 1 843 91 91 TYR N N 122.4 0.2 1 844 92 92 ILE H H 7.83 0.02 1 845 92 92 ILE HA H 4.95 0.02 1 846 92 92 ILE HB H 1.48 0.02 1 847 92 92 ILE HG12 H 1.03 0.02 2 848 92 92 ILE HG13 H 1.16 0.02 2 849 92 92 ILE HG2 H 0.65 0.02 1 850 92 92 ILE HD1 H 0.33 0.02 1 851 92 92 ILE C C 173.7 0.3 1 852 92 92 ILE CA C 58.7 0.3 1 853 92 92 ILE CB C 38.9 0.3 1 854 92 92 ILE CG1 C 27.5 0.3 1 855 92 92 ILE CG2 C 16.6 0.3 1 856 92 92 ILE CD1 C 12.1 0.3 1 857 92 92 ILE N N 122.2 0.2 1 858 93 93 TYR H H 9.54 0.02 1 859 93 93 TYR HA H 5.08 0.02 1 860 93 93 TYR HB2 H 2.33 0.02 2 861 93 93 TYR HB3 H 2.83 0.02 2 862 93 93 TYR HD1 H 6.63 0.02 1 863 93 93 TYR HD2 H 6.63 0.02 1 864 93 93 TYR C C 173.9 0.3 1 865 93 93 TYR CA C 56.5 0.3 1 866 93 93 TYR CB C 41.5 0.3 1 867 93 93 TYR CD1 C 132.4 0.3 1 868 93 93 TYR CD2 C 132.4 0.3 1 869 93 93 TYR N N 126.2 0.2 1 870 94 94 ALA H H 9.23 0.02 1 871 94 94 ALA HA H 4.96 0.02 1 872 94 94 ALA HB H 1.13 0.02 1 873 94 94 ALA C C 175.7 0.3 1 874 94 94 ALA CA C 49.7 0.3 1 875 94 94 ALA CB C 20.9 0.3 1 876 94 94 ALA N N 125.7 0.2 1 877 95 95 ASP H H 9.72 0.02 1 878 95 95 ASP HA H 4.43 0.02 1 879 95 95 ASP HB2 H 2.72 0.02 2 880 95 95 ASP HB3 H 2.95 0.02 2 881 95 95 ASP C C 176.1 0.3 1 882 95 95 ASP CA C 56.5 0.3 1 883 95 95 ASP CB C 39.5 0.3 1 884 95 95 ASP N N 127.6 0.2 1 885 96 96 GLY H H 9.42 0.02 1 886 96 96 GLY HA2 H 3.68 0.02 2 887 96 96 GLY HA3 H 4.22 0.02 2 888 96 96 GLY C C 173.8 0.3 1 889 96 96 GLY CA C 45.4 0.3 1 890 96 96 GLY N N 103 0.2 1 891 97 97 LYS H H 7.87 0.02 1 892 97 97 LYS HA H 4.67 0.02 1 893 97 97 LYS HB2 H 1.72 0.02 2 894 97 97 LYS HB3 H 1.86 0.02 2 895 97 97 LYS HG2 H 1.39 0.02 2 896 97 97 LYS HG3 H 1.46 0.02 2 897 97 97 LYS HD2 H 1.72 0.02 1 898 97 97 LYS HD3 H 1.72 0.02 1 899 97 97 LYS HE2 H 3.05 0.02 1 900 97 97 LYS HE3 H 3.05 0.02 1 901 97 97 LYS C C 176 0.3 1 902 97 97 LYS CA C 54.2 0.3 1 903 97 97 LYS CB C 33.1 0.3 1 904 97 97 LYS CG C 24.6 0.3 1 905 97 97 LYS CD C 28.8 0.3 1 906 97 97 LYS CE C 42.2 0.3 1 907 97 97 LYS N N 121.4 0.2 1 908 98 98 MET H H 9.28 0.02 1 909 98 98 MET HA H 3.78 0.02 1 910 98 98 MET HB2 H 1.96 0.02 1 911 98 98 MET HB3 H 1.96 0.02 1 912 98 98 MET HG2 H 2.08 0.02 1 913 98 98 MET HG3 H 2.08 0.02 1 914 98 98 MET C C 177.7 0.3 1 915 98 98 MET CA C 56.1 0.3 1 916 98 98 MET CB C 34.7 0.3 1 917 98 98 MET CG C 28.5 0.3 1 918 98 98 MET N N 127 0.2 1 919 99 99 VAL H H 10.19 0.02 1 920 99 99 VAL HA H 3.73 0.02 1 921 99 99 VAL HB H 1.83 0.02 1 922 99 99 VAL HG1 H 1.06 0.02 2 923 99 99 VAL HG2 H 0.97 0.02 2 924 99 99 VAL C C 177.2 0.3 1 925 99 99 VAL CA C 66.1 0.3 1 926 99 99 VAL CB C 32.4 0.3 1 927 99 99 VAL CG1 C 21.6 0.3 2 928 99 99 VAL CG2 C 21.6 0.3 2 929 99 99 VAL N N 135.85 0.2 1 930 100 100 ASN H H 9.67 0.02 1 931 100 100 ASN HA H 4.08 0.02 1 932 100 100 ASN HB2 H 2.76 0.02 2 933 100 100 ASN HB3 H 2.94 0.02 2 934 100 100 ASN HD21 H 6.38 0.02 2 935 100 100 ASN HD22 H 9.69 0.02 2 936 100 100 ASN C C 174.2 0.3 1 937 100 100 ASN CA C 57.2 0.3 1 938 100 100 ASN CB C 34.7 0.3 1 939 100 100 ASN N N 108.6 0.2 1 940 100 100 ASN ND2 N 120.8 0.2 1 941 101 101 GLU H H 6.15 0.02 1 942 101 101 GLU HA H 3.66 0.02 1 943 101 101 GLU HB2 H 1.88 0.02 2 944 101 101 GLU HB3 H 2.21 0.02 2 945 101 101 GLU HG2 H 2.09 0.02 2 946 101 101 GLU HG3 H 2.3 0.02 2 947 101 101 GLU C C 176.1 0.3 1 948 101 101 GLU CA C 59.8 0.3 1 949 101 101 GLU CB C 30.2 0.3 1 950 101 101 GLU CG C 35.7 0.3 1 951 101 101 GLU N N 112.8 0.2 1 952 102 102 ALA H H 7.81 0.02 1 953 102 102 ALA HA H 4.07 0.02 1 954 102 102 ALA HB H 1.69 0.02 1 955 102 102 ALA C C 179.8 0.3 1 956 102 102 ALA CA C 55.3 0.3 1 957 102 102 ALA CB C 17.9 0.3 1 958 102 102 ALA N N 122.6 0.2 1 959 103 103 LEU H H 8.07 0.02 1 960 103 103 LEU HA H 3.28 0.02 1 961 103 103 LEU HB2 H 1.05 0.02 2 962 103 103 LEU HB3 H 1.73 0.02 2 963 103 103 LEU HG H 1.61 0.02 1 964 103 103 LEU HD1 H 0.85 0.02 2 965 103 103 LEU HD2 H 0.79 0.02 2 966 103 103 LEU C C 178.9 0.3 1 967 103 103 LEU CA C 57.8 0.3 1 968 103 103 LEU CB C 45.5 0.3 1 969 103 103 LEU CG C 26.9 0.3 1 970 103 103 LEU CD1 C 24 0.3 2 971 103 103 LEU CD2 C 26.9 0.3 2 972 103 103 LEU N N 116.1 0.2 1 973 104 104 VAL H H 6.89 0.02 1 974 104 104 VAL HA H 3.87 0.02 1 975 104 104 VAL HB H 2.08 0.02 1 976 104 104 VAL HG1 H 1.02 0.02 1 977 104 104 VAL HG2 H 1.02 0.02 1 978 104 104 VAL C C 180.3 0.3 1 979 104 104 VAL CA C 65 0.3 1 980 104 104 VAL CB C 32 0.3 1 981 104 104 VAL CG1 C 23.8 0.3 2 982 104 104 VAL CG2 C 22.5 0.3 2 983 104 104 VAL N N 116.6 0.2 1 984 105 105 ARG H H 9.14 0.02 1 985 105 105 ARG HA H 4.13 0.02 1 986 105 105 ARG HB2 H 2.02 0.02 1 987 105 105 ARG HB3 H 2.03 0.02 1 988 105 105 ARG HD2 H 2.44 0.02 1 989 105 105 ARG HD3 H 2.44 0.02 1 990 105 105 ARG C C 176 0.3 1 991 105 105 ARG CA C 57 0.3 1 992 105 105 ARG CB C 28.3 0.3 1 993 105 105 ARG N N 122.4 0.2 1 994 106 106 GLN H H 7.12 0.02 1 995 106 106 GLN HA H 4.32 0.02 1 996 106 106 GLN HB2 H 1.45 0.02 2 997 106 106 GLN HB3 H 2.03 0.02 2 998 106 106 GLN HG2 H 2.29 0.02 2 999 106 106 GLN HG3 H 2.4 0.02 2 1000 106 106 GLN HE21 H 6.83 0.02 1 1001 106 106 GLN HE22 H 7.59 0.02 1 1002 106 106 GLN C C 175.6 0.3 1 1003 106 106 GLN CA C 53.8 0.3 1 1004 106 106 GLN CB C 28.3 0.3 1 1005 106 106 GLN CG C 33.8 0.3 1 1006 106 106 GLN N N 112 0.2 1 1007 106 106 GLN NE2 N 112 0.2 1 1008 107 107 GLY H H 8.08 0.02 1 1009 107 107 GLY HA2 H 4 0.02 2 1010 107 107 GLY HA3 H 4.28 0.02 2 1011 107 107 GLY C C 172.4 0.3 1 1012 107 107 GLY CA C 46.3 0.3 1 1013 107 107 GLY N N 107.1 0.2 1 1014 108 108 LEU H H 7.81 0.02 1 1015 108 108 LEU HA H 4.3 0.02 1 1016 108 108 LEU HB2 H 1.22 0.02 2 1017 108 108 LEU HB3 H 1.44 0.02 2 1018 108 108 LEU HG H 1.19 0.02 1 1019 108 108 LEU HD1 H 0.74 0.02 2 1020 108 108 LEU HD2 H 0.44 0.02 2 1021 108 108 LEU C C 172.5 0.3 1 1022 108 108 LEU CA C 53.3 0.3 1 1023 108 108 LEU CB C 43.5 0.3 1 1024 108 108 LEU CG C 25.9 0.3 1 1025 108 108 LEU CD1 C 22.5 0.3 2 1026 108 108 LEU CD2 C 25.9 0.3 2 1027 108 108 LEU N N 115.1 0.2 1 1028 109 109 ALA H H 6.95 0.02 1 1029 109 109 ALA HA H 4.5 0.02 1 1030 109 109 ALA HB H 1.08 0.02 1 1031 109 109 ALA C C 174.8 0.3 1 1032 109 109 ALA CA C 49.9 0.3 1 1033 109 109 ALA CB C 24.9 0.3 1 1034 109 109 ALA N N 112.9 0.2 1 1035 110 110 LYS H H 7.89 0.02 1 1036 110 110 LYS HA H 5.12 0.02 1 1037 110 110 LYS HB2 H 1.84 0.02 1 1038 110 110 LYS HB3 H 1.84 0.02 1 1039 110 110 LYS HG2 H 1.21 0.02 2 1040 110 110 LYS HG3 H 1.34 0.02 2 1041 110 110 LYS HD2 H 1.61 0.02 1 1042 110 110 LYS HD3 H 1.61 0.02 1 1043 110 110 LYS HE2 H 2.55 0.02 2 1044 110 110 LYS HE3 H 2.65 0.02 2 1045 110 110 LYS C C 175.8 0.3 1 1046 110 110 LYS CA C 53.8 0.3 1 1047 110 110 LYS CB C 35.3 0.3 1 1048 110 110 LYS CG C 24.9 0.3 1 1049 110 110 LYS CD C 29.6 0.3 1 1050 110 110 LYS CE C 41.8 0.3 1 1051 110 110 LYS N N 117.7 0.2 1 1052 111 111 VAL H H 9.18 0.02 1 1053 111 111 VAL HA H 4.63 0.02 1 1054 111 111 VAL HB H 1.97 0.02 1 1055 111 111 VAL HG1 H 0.89 0.02 1 1056 111 111 VAL HG2 H 0.89 0.02 1 1057 111 111 VAL C C 176.5 0.3 1 1058 111 111 VAL CA C 63.1 0.3 1 1059 111 111 VAL CB C 30.6 0.3 1 1060 111 111 VAL CG1 C 20.3 0.3 2 1061 111 111 VAL CG2 C 20.3 0.3 2 1062 111 111 VAL N N 123.1 0.2 1 1063 112 112 ALA H H 8 0.02 1 1064 112 112 ALA HA H 4.15 0.02 1 1065 112 112 ALA HB H 0.86 0.02 1 1066 112 112 ALA C C 173.3 0.3 1 1067 112 112 ALA CA C 51.3 0.3 1 1068 112 112 ALA CB C 23.9 0.3 1 1069 112 112 ALA N N 131.5 0.2 1 1070 114 114 VAL H H 7.48 0.02 1 1071 114 114 VAL HA H 3.55 0.02 1 1072 114 114 VAL HB H 1.89 0.02 1 1073 114 114 VAL HG1 H 0.71 0.02 2 1074 114 114 VAL HG2 H 0.61 0.02 2 1075 114 114 VAL C C 174.6 0.3 1 1076 114 114 VAL CA C 62 0.3 1 1077 114 114 VAL CB C 30.3 0.3 1 1078 114 114 VAL CG1 C 22 0.3 2 1079 114 114 VAL CG2 C 20.1 0.3 2 1080 114 114 VAL N N 123.1 0.2 1 1081 115 115 TYR H H 8.97 0.02 1 1082 115 115 TYR HA H 4.94 0.02 1 1083 115 115 TYR HB2 H 2.97 0.02 1 1084 115 115 TYR HB3 H 2.97 0.02 1 1085 115 115 TYR HD1 H 6.93 0.02 1 1086 115 115 TYR HD2 H 6.93 0.02 1 1087 115 115 TYR HE1 H 6.38 0.02 1 1088 115 115 TYR HE2 H 6.38 0.02 1 1089 115 115 TYR C C 175.7 0.3 1 1090 115 115 TYR CA C 54.9 0.3 1 1091 115 115 TYR CB C 38.2 0.3 1 1092 115 115 TYR CD1 C 133 0.3 1 1093 115 115 TYR CD2 C 133 0.3 1 1094 115 115 TYR CE1 C 117.1 0.3 1 1095 115 115 TYR CE2 C 117.1 0.3 1 1096 115 115 TYR N N 130.1 0.2 1 1097 116 116 LYS H H 8.77 0.02 1 1098 116 116 LYS HA H 3.94 0.02 1 1099 116 116 LYS HB2 H 1.75 0.02 1 1100 116 116 LYS HB3 H 1.75 0.02 1 1101 116 116 LYS HG2 H 1.31 0.02 2 1102 116 116 LYS HG3 H 1.51 0.02 2 1103 116 116 LYS HD2 H 1.71 0.02 1 1104 116 116 LYS HD3 H 1.71 0.02 1 1105 116 116 LYS HE2 H 3 0.02 1 1106 116 116 LYS HE3 H 3 0.02 1 1107 116 116 LYS C C 175.1 0.3 1 1108 116 116 LYS CA C 56.4 0.3 1 1109 116 116 LYS CB C 31.6 0.3 1 1110 116 116 LYS CG C 24.8 0.3 1 1111 116 116 LYS CD C 29.3 0.3 1 1112 116 116 LYS CE C 41.9 0.3 1 1113 116 116 LYS N N 125.4 0.2 1 1114 117 117 PRO HA H 4.62 0.02 1 1115 117 117 PRO HB2 H 2.38 0.02 2 1116 117 117 PRO HB3 H 2.15 0.02 2 1117 117 117 PRO HG2 H 1.33 0.02 2 1118 117 117 PRO HG3 H 2 0.02 2 1119 117 117 PRO HD2 H 3.6 0.02 2 1120 117 117 PRO HD3 H 3.6 0.02 2 1121 117 117 PRO C C 175.6 0.3 1 1122 117 117 PRO CA C 64.1 0.3 1 1123 117 117 PRO CB C 32.6 0.3 1 1124 117 117 PRO CG C 23.8 0.3 1 1125 117 117 PRO CD C 49.5 0.3 1 1126 118 118 ASN H H 8.71 0.02 1 1127 118 118 ASN HA H 5.31 0.02 1 1128 118 118 ASN HB2 H 3.14 0.02 2 1129 118 118 ASN HB3 H 3.23 0.02 2 1130 118 118 ASN HD21 H 8.09 0.02 2 1131 118 118 ASN HD22 H 7.59 0.02 2 1132 118 118 ASN C C 174.5 0.3 1 1133 118 118 ASN CA C 51.6 0.3 1 1134 118 118 ASN CB C 36.2 0.3 1 1135 118 118 ASN N N 128.8 0.2 1 1136 118 118 ASN ND2 N 107.9 0.2 1 1137 119 119 ASN H H 8.12 0.02 1 1138 119 119 ASN HA H 5.02 0.02 1 1139 119 119 ASN HB2 H 2.03 0.02 2 1140 119 119 ASN HB3 H 3.14 0.02 2 1141 119 119 ASN HD21 H 6.83 0.02 2 1142 119 119 ASN HD22 H 7.68 0.02 2 1143 119 119 ASN C C 177.5 0.3 1 1144 119 119 ASN CA C 51.9 0.3 1 1145 119 119 ASN CB C 39.1 0.3 1 1146 119 119 ASN N N 117.6 0.2 1 1147 119 119 ASN ND2 N 111.7 0.2 1 1148 120 120 THR H H 10.73 0.02 1 1149 120 120 THR HA H 3.85 0.02 1 1150 120 120 THR HB H 3.79 0.02 1 1151 120 120 THR HG2 H 0.76 0.02 1 1152 120 120 THR C C 176.4 0.3 1 1153 120 120 THR CA C 69.1 0.3 1 1154 120 120 THR CB C 66.8 0.3 1 1155 120 120 THR CG2 C 21.5 0.3 1 1156 120 120 THR N N 124.4 0.2 1 1157 121 121 HIS H H 6.86 0.02 1 1158 121 121 HIS HA H 5.42 0.02 1 1159 121 121 HIS HB2 H 2.29 0.02 2 1160 121 121 HIS HB3 H 3.22 0.02 2 1161 121 121 HIS C C 174.8 0.3 1 1162 121 121 HIS CA C 53.9 0.3 1 1163 121 121 HIS CB C 29.4 0.3 1 1164 121 121 HIS N N 113.4 0.2 1 1165 122 122 GLU H H 7.54 0.02 1 1166 122 122 GLU HA H 3.7 0.02 1 1167 122 122 GLU HB2 H 1.98 0.02 2 1168 122 122 GLU HB3 H 2.2 0.02 2 1169 122 122 GLU HG2 H 2.11 0.02 1 1170 122 122 GLU HG3 H 2.11 0.02 1 1171 122 122 GLU C C 177.2 0.3 1 1172 122 122 GLU CA C 61.2 0.3 1 1173 122 122 GLU CB C 29.9 0.3 1 1174 122 122 GLU CG C 35.5 0.3 1 1175 122 122 GLU N N 120.2 0.2 1 1176 123 123 GLN H H 8.92 0.02 1 1177 123 123 GLN HA H 3.97 0.02 1 1178 123 123 GLN HB2 H 2.13 0.02 1 1179 123 123 GLN HB3 H 2.13 0.02 1 1180 123 123 GLN HG2 H 2.43 0.02 2 1181 123 123 GLN HG3 H 2.5 0.02 2 1182 123 123 GLN HE21 H 6.9 0.02 1 1183 123 123 GLN HE22 H 7.58 0.02 1 1184 123 123 GLN C C 178.6 0.3 1 1185 123 123 GLN CA C 59.5 0.3 1 1186 123 123 GLN CB C 27.1 0.3 1 1187 123 123 GLN CG C 34.1 0.3 1 1188 123 123 GLN N N 117.2 0.2 1 1189 123 123 GLN NE2 N 112.6 0.2 1 1190 124 124 LEU H H 7.94 0.02 1 1191 124 124 LEU HA H 4.09 0.02 1 1192 124 124 LEU HB2 H 1.77 0.02 2 1193 124 124 LEU HB3 H 1.81 0.02 2 1194 124 124 LEU HG H 1.47 0.02 1 1195 124 124 LEU HD1 H 0.86 0.02 2 1196 124 124 LEU HD2 H 0.7 0.02 2 1197 124 124 LEU C C 179.1 0.3 1 1198 124 124 LEU CA C 58.6 0.3 1 1199 124 124 LEU CB C 42 0.3 1 1200 124 124 LEU CG C 27 0.3 1 1201 124 124 LEU CD1 C 24 0.3 2 1202 124 124 LEU CD2 C 25.5 0.3 2 1203 124 124 LEU N N 122 0.2 1 1204 125 125 LEU H H 8.03 0.02 1 1205 125 125 LEU HA H 4 0.02 1 1206 125 125 LEU HB2 H 1.52 0.02 2 1207 125 125 LEU HB3 H 1.86 0.02 2 1208 125 125 LEU HG H 1.81 0.02 1 1209 125 125 LEU HD1 H 0.92 0.02 2 1210 125 125 LEU HD2 H 0.77 0.02 2 1211 125 125 LEU C C 179.2 0.3 1 1212 125 125 LEU CA C 58.9 0.3 1 1213 125 125 LEU CB C 41.1 0.3 1 1214 125 125 LEU CG C 29.1 0.3 1 1215 125 125 LEU CD1 C 26.1 0.3 2 1216 125 125 LEU CD2 C 24 0.3 2 1217 125 125 LEU N N 118.9 0.2 1 1218 126 126 ARG H H 9.01 0.02 1 1219 126 126 ARG HA H 4.03 0.02 1 1220 126 126 ARG HB2 H 1.79 0.02 2 1221 126 126 ARG HB3 H 1.98 0.02 2 1222 126 126 ARG HG2 H 2 0.02 1 1223 126 126 ARG HG3 H 2 0.02 1 1224 126 126 ARG HD2 H 3.21 0.02 2 1225 126 126 ARG HD3 H 3.07 0.02 2 1226 126 126 ARG C C 179.7 0.3 1 1227 126 126 ARG CA C 60.6 0.3 1 1228 126 126 ARG CB C 29.1 0.3 1 1229 126 126 ARG CG C 29.4 0.3 1 1230 126 126 ARG CD C 42.9 0.3 1 1231 126 126 ARG N N 118.8 0.2 1 1232 127 127 LYS H H 8.16 0.02 1 1233 127 127 LYS HA H 4.15 0.02 1 1234 127 127 LYS HB2 H 2.02 0.02 1 1235 127 127 LYS HB3 H 2.03 0.02 1 1236 127 127 LYS HG2 H 1.44 0.02 2 1237 127 127 LYS HG3 H 1.61 0.02 2 1238 127 127 LYS HD2 H 1.69 0.02 2 1239 127 127 LYS HE2 H 2.97 0.02 2 1240 127 127 LYS C C 179.8 0.3 1 1241 127 127 LYS CA C 60.1 0.3 1 1242 127 127 LYS CB C 31.7 0.3 1 1243 127 127 LYS CG C 25.1 0.3 1 1244 127 127 LYS CD C 29.3 0.3 1 1245 127 127 LYS CE C 42.1 0.3 1 1246 127 127 LYS N N 122.7 0.2 1 1247 128 128 SER H H 7.83 0.02 1 1248 128 128 SER HA H 4.32 0.02 1 1249 128 128 SER HB2 H 3.63 0.02 2 1250 128 128 SER HB3 H 4.1 0.02 2 1251 128 128 SER C C 175.5 0.3 1 1252 128 128 SER CA C 63.6 0.3 1 1253 128 128 SER CB C 62.6 0.3 1 1254 128 128 SER N N 118.3 0.2 1 1255 129 129 GLU H H 8.58 0.02 1 1256 129 129 GLU HA H 3.9 0.02 1 1257 129 129 GLU HB2 H 1.99 0.02 2 1258 129 129 GLU HB3 H 2.2 0.02 2 1259 129 129 GLU HG3 H 2.85 0.02 2 1260 129 129 GLU C C 177.4 0.3 1 1261 129 129 GLU CA C 59.2 0.3 1 1262 129 129 GLU CB C 30.9 0.3 1 1263 129 129 GLU CG C 38.4 0.3 1 1264 129 129 GLU N N 125.2 0.2 1 1265 130 130 ALA H H 7.95 0.02 1 1266 130 130 ALA HA H 3.85 0.02 1 1267 130 130 ALA HB H 1.48 0.02 1 1268 130 130 ALA C C 181 0.3 1 1269 130 130 ALA CA C 55 0.3 1 1270 130 130 ALA CB C 17.6 0.3 1 1271 130 130 ALA N N 119.5 0.2 1 1272 131 131 GLN H H 7.52 0.02 1 1273 131 131 GLN HA H 3.99 0.02 1 1274 131 131 GLN HB2 H 1.95 0.02 2 1275 131 131 GLN HB3 H 2.2 0.02 2 1276 131 131 GLN HG2 H 2.41 0.02 1 1277 131 131 GLN HG3 H 2.41 0.02 1 1278 131 131 GLN HE21 H 6.84 0.02 1 1279 131 131 GLN HE22 H 7.46 0.02 1 1280 131 131 GLN C C 177.2 0.3 1 1281 131 131 GLN CA C 58.8 0.3 1 1282 131 131 GLN CB C 28 0.3 1 1283 131 131 GLN CG C 33.6 0.3 1 1284 131 131 GLN N N 118.6 0.2 1 1285 131 131 GLN NE2 N 112.4 0.2 1 1286 132 132 ALA H H 8 0.02 1 1287 132 132 ALA HA H 3.93 0.02 1 1288 132 132 ALA HB H 1.75 0.02 1 1289 132 132 ALA C C 179.5 0.3 1 1290 132 132 ALA CA C 55.6 0.3 1 1291 132 132 ALA CB C 18.4 0.3 1 1292 132 132 ALA N N 123.1 0.2 1 1293 133 133 LYS H H 8.17 0.02 1 1294 133 133 LYS HA H 3.45 0.02 1 1295 133 133 LYS HB2 H 0.78 0.02 2 1296 133 133 LYS HB3 H 1.26 0.02 2 1297 133 133 LYS HG2 H 0.13 0.02 2 1298 133 133 LYS HG3 H 0.42 0.02 2 1299 133 133 LYS HD2 H 0.8 0.02 2 1300 133 133 LYS HD3 H 0.99 0.02 2 1301 133 133 LYS HE2 H 1.95 0.02 2 1302 133 133 LYS HE3 H 2.1 0.02 2 1303 133 133 LYS C C 180.8 0.3 1 1304 133 133 LYS CA C 59.5 0.3 1 1305 133 133 LYS CB C 32.2 0.3 1 1306 133 133 LYS CG C 24.3 0.3 1 1307 133 133 LYS CD C 29.3 0.3 1 1308 133 133 LYS CE C 41 0.3 1 1309 133 133 LYS N N 117.2 0.2 1 1310 134 134 LYS H H 7.83 0.02 1 1311 134 134 LYS HA H 3.96 0.02 1 1312 134 134 LYS HB2 H 1.75 0.02 2 1313 134 134 LYS HB3 H 1.95 0.02 2 1314 134 134 LYS HG2 H 1.44 0.02 2 1315 134 134 LYS HG3 H 1.5 0.02 2 1316 134 134 LYS HD2 H 1.68 0.02 1 1317 134 134 LYS HD3 H 1.68 0.02 1 1318 134 134 LYS HE2 H 2.97 0.02 1 1319 134 134 LYS HE3 H 2.97 0.02 1 1320 134 134 LYS C C 178.7 0.3 1 1321 134 134 LYS CA C 59.2 0.3 1 1322 134 134 LYS CB C 32.2 0.3 1 1323 134 134 LYS CG C 24.8 0.3 1 1324 134 134 LYS CD C 29.2 0.3 1 1325 134 134 LYS CE C 42.1 0.3 1 1326 134 134 LYS N N 122.6 0.2 1 1327 135 135 GLU H H 7.68 0.02 1 1328 135 135 GLU HA H 4.03 0.02 1 1329 135 135 GLU HB2 H 2.03 0.02 2 1330 135 135 GLU HB3 H 2.13 0.02 2 1331 135 135 GLU HG2 H 2.27 0.02 2 1332 135 135 GLU HG3 H 2.52 0.02 2 1333 135 135 GLU C C 174.5 0.3 1 1334 135 135 GLU CA C 56.7 0.3 1 1335 135 135 GLU CB C 29.7 0.3 1 1336 135 135 GLU CG C 37.1 0.3 1 1337 135 135 GLU N N 116.5 0.2 1 1338 136 136 LYS H H 7.82 0.02 1 1339 136 136 LYS HA H 3.54 0.02 1 1340 136 136 LYS HB2 H 1.81 0.02 2 1341 136 136 LYS HB3 H 2.08 0.02 2 1342 136 136 LYS HG2 H 1.41 0.02 1 1343 136 136 LYS HG3 H 1.41 0.02 1 1344 136 136 LYS HE2 H 2.99 0.02 2 1345 136 136 LYS HE3 H 3.17 0.02 2 1346 136 136 LYS C C 175 0.3 1 1347 136 136 LYS CA C 56.8 0.3 1 1348 136 136 LYS CB C 28.8 0.3 1 1349 136 136 LYS N N 116.8 0.2 1 1350 137 137 LEU H H 7.65 0.02 1 1351 137 137 LEU HA H 4.19 0.02 1 1352 137 137 LEU HB2 H 1.36 0.02 2 1353 137 137 LEU HB3 H 1.52 0.02 2 1354 137 137 LEU HG H 1.65 0.02 1 1355 137 137 LEU HD1 H 0.99 0.02 2 1356 137 137 LEU HD2 H 0.83 0.02 2 1357 137 137 LEU C C 178.5 0.3 1 1358 137 137 LEU CA C 55 0.3 1 1359 137 137 LEU CB C 44 0.3 1 1360 137 137 LEU CG C 26.6 0.3 1 1361 137 137 LEU CD1 C 25.3 0.3 2 1362 137 137 LEU CD2 C 22.8 0.3 2 1363 137 137 LEU N N 117 0.2 1 1364 138 138 ASN H H 9.05 0.02 1 1365 138 138 ASN HA H 3.73 0.02 1 1366 138 138 ASN HB2 H 1.44 0.02 2 1367 138 138 ASN HB3 H 2.77 0.02 2 1368 138 138 ASN HD21 H 7.12 0.02 2 1369 138 138 ASN HD22 H 8.2 0.02 2 1370 138 138 ASN C C 176.3 0.3 1 1371 138 138 ASN CA C 56.6 0.3 1 1372 138 138 ASN CB C 38.7 0.3 1 1373 138 138 ASN N N 118.7 0.2 1 1374 138 138 ASN ND2 N 115.4 0.2 1 1375 139 139 ILE H H 8.35 0.02 1 1376 139 139 ILE HA H 3.38 0.02 1 1377 139 139 ILE HB H 1.07 0.02 1 1378 139 139 ILE HG12 H 0 0.02 2 1379 139 139 ILE HG13 H 0.51 0.02 2 1380 139 139 ILE HG2 H 0.17 0.02 1 1381 139 139 ILE HD1 H 0.04 0.02 1 1382 139 139 ILE C C 176.7 0.3 1 1383 139 139 ILE CA C 65.7 0.3 1 1384 139 139 ILE CB C 37 0.3 1 1385 139 139 ILE CG1 C 25.3 0.3 1 1386 139 139 ILE CG2 C 15 0.3 1 1387 139 139 ILE CD1 C 13.4 0.3 1 1388 139 139 ILE N N 123.8 0.2 1 1389 140 140 TRP H H 7.85 0.02 1 1390 140 140 TRP HA H 4.94 0.02 1 1391 140 140 TRP HB2 H 2.83 0.02 2 1392 140 140 TRP HB3 H 3.68 0.02 2 1393 140 140 TRP HD1 H 6.98 0.02 1 1394 140 140 TRP HE1 H 11.57 0.02 1 1395 140 140 TRP HE3 H 7.65 0.02 1 1396 140 140 TRP HZ2 H 7.51 0.02 1 1397 140 140 TRP HZ3 H 7.06 0.02 1 1398 140 140 TRP HH2 H 7.12 0.02 1 1399 140 140 TRP C C 176.2 0.3 1 1400 140 140 TRP CA C 54.9 0.3 1 1401 140 140 TRP CB C 30 0.3 1 1402 140 140 TRP CD1 C 127.9 0.3 1 1403 140 140 TRP CE3 C 121 0.3 1 1404 140 140 TRP CZ2 C 114.7 0.3 1 1405 140 140 TRP CZ3 C 121.3 0.3 1 1406 140 140 TRP CH2 C 123.9 0.3 1 1407 140 140 TRP N N 119.7 0.2 1 1408 140 140 TRP NE1 N 131.2 0.2 1 1409 141 141 SER H H 8.08 0.02 1 1410 141 141 SER HA H 4.22 0.02 1 1411 141 141 SER HB2 H 4.17 0.02 1 1412 141 141 SER HB3 H 4.17 0.02 1 1413 141 141 SER C C 175.2 0.3 1 1414 141 141 SER CA C 59.8 0.3 1 1415 141 141 SER CB C 64.6 0.3 1 1416 141 141 SER N N 116.1 0.2 1 1417 142 142 GLU H H 8.02 0.02 1 1418 142 142 GLU HA H 4.43 0.02 1 1419 142 142 GLU HB2 H 1.94 0.02 2 1420 142 142 GLU HB3 H 2.21 0.02 2 1421 142 142 GLU HG2 H 2.32 0.02 2 1422 142 142 GLU HG3 H 2.41 0.02 2 1423 142 142 GLU C C 176.2 0.3 1 1424 142 142 GLU CA C 56.1 0.3 1 1425 142 142 GLU CB C 30.5 0.3 1 1426 142 142 GLU CG C 36.4 0.3 1 1427 142 142 GLU N N 121.2 0.2 1 1428 143 143 ASP H H 8.37 0.02 1 1429 143 143 ASP HA H 4.62 0.02 1 1430 143 143 ASP HB2 H 2.66 0.02 2 1431 143 143 ASP HB3 H 2.75 0.02 2 1432 143 143 ASP C C 176.1 0.3 1 1433 143 143 ASP CA C 54.8 0.3 1 1434 143 143 ASP CB C 41.2 0.3 1 1435 143 143 ASP N N 121.4 0.2 1 1436 144 144 ASN H H 8.4 0.02 1 1437 144 144 ASN HA H 4.76 0.02 1 1438 144 144 ASN HB2 H 2.79 0.02 2 1439 144 144 ASN HB3 H 2.87 0.02 2 1440 144 144 ASN HD21 H 6.95 0.02 2 1441 144 144 ASN HD22 H 7.62 0.02 2 1442 144 144 ASN C C 175.2 0.3 1 1443 144 144 ASN CA C 53.2 0.3 1 1444 144 144 ASN CB C 39 0.3 1 1445 144 144 ASN N N 119.3 0.2 1 1446 144 144 ASN ND2 N 113.1 0.2 1 1447 145 145 ALA H H 8.24 0.02 1 1448 145 145 ALA HA H 4.31 0.02 1 1449 145 145 ALA HB H 1.44 0.02 1 1450 145 145 ALA C C 177.7 0.3 1 1451 145 145 ALA CA C 53.3 0.3 1 1452 145 145 ALA CB C 19.2 0.3 1 1453 145 145 ALA N N 124.3 0.2 1 1454 146 146 ASP H H 8.34 0.02 1 1455 146 146 ASP HA H 4.67 0.02 1 1456 146 146 ASP HB2 H 2.66 0.02 2 1457 146 146 ASP HB3 H 2.75 0.02 2 1458 146 146 ASP C C 176.4 0.3 1 1459 146 146 ASP CA C 54.4 0.3 1 1460 146 146 ASP CB C 41.2 0.3 1 1461 146 146 ASP N N 119.2 0.2 1 1462 147 147 SER H H 8.22 0.02 1 1463 147 147 SER HA H 4.45 0.02 1 1464 147 147 SER HB2 H 3.92 0.02 2 1465 147 147 SER HB3 H 3.97 0.02 2 1466 147 147 SER C C 175.2 0.3 1 1467 147 147 SER CA C 58.9 0.3 1 1468 147 147 SER CB C 64.1 0.3 1 1469 147 147 SER N N 116.1 0.2 1 1470 148 148 GLY H H 8.47 0.02 1 1471 148 148 GLY HA2 H 3.97 0.02 1 1472 148 148 GLY HA3 H 3.97 0.02 1 1473 148 148 GLY C C 173.4 0.3 1 1474 148 148 GLY CA C 45.5 0.3 1 1475 148 148 GLY N N 111.2 0.2 1 1476 149 149 GLN H H 7.84 0.02 1 1477 149 149 GLN HA H 4.19 0.02 1 1478 149 149 GLN HB2 H 1.92 0.02 2 1479 149 149 GLN HB3 H 2.13 0.02 2 1480 149 149 GLN HG2 H 2.29 0.02 1 1481 149 149 GLN HG3 H 2.29 0.02 1 1482 149 149 GLN HE21 H 6.8 0.02 1 1483 149 149 GLN HE22 H 7.51 0.02 1 1484 149 149 GLN C C 173.4 0.3 1 1485 149 149 GLN CA C 57.2 0.3 1 1486 149 149 GLN CB C 30.3 0.3 1 1487 149 149 GLN CG C 34.3 0.3 1 1488 149 149 GLN N N 124.6 0.2 1 1489 149 149 GLN NE2 N 112.4 0.2 1 stop_ save_