data_15901 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for D+PHS, a hyperstable variant of SNase, at pH 4.66 ; _BMRB_accession_number 15901 _BMRB_flat_file_name bmr15901.str _Entry_type new _Submission_date 2008-08-01 _Accession_date 2008-08-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'D+PHS; Backbone HN, N, Ca, Cb Assignments; pH 4.66, 100 mM KCl, 25 mM KAc, 298 K' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Castaneda Carlos A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 139 "13C chemical shifts" 276 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-11 update BMRB 'complete entry citation' 2009-06-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular determinants of the pKa values of Asp and Glu residues in staphylococcal nuclease.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19533744 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Castaneda Carlos A. . 2 Fitch Carolyn A. . 3 Majumdar Ananya . . 4 Khangulov Victor . . 5 Schlessman Jamie L. . 6 Garcia-Moreno Bertrand E. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 77 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 570 _Page_last 588 _Year 2009 _Details . loop_ _Keyword 'staphylococcal nuclease' NMR dynamics 'pKa values' electrostatics stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name D+PHS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label D+PHS $D+PHS 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_D+PHS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common D+PHS _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPEFNEKYGPEASAFTKKMV ENAKKIEVEFDKGQRTDKYG RGLAYIYADGKMVNEALVRQ GLAKVAYVYKGNNTHEQLLR KAEAQAKKEKLNIWSEDNAD SGQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 THR 3 3 SER 4 4 THR 5 5 LYS 6 6 LYS 7 7 LEU 8 8 HIS 9 9 LYS 10 10 GLU 11 11 PRO 12 12 ALA 13 13 THR 14 14 LEU 15 15 ILE 16 16 LYS 17 17 ALA 18 18 ILE 19 19 ASP 20 20 GLY 21 21 ASP 22 22 THR 23 23 VAL 24 24 LYS 25 25 LEU 26 26 MET 27 27 TYR 28 28 LYS 29 29 GLY 30 30 GLN 31 31 PRO 32 32 MET 33 33 THR 34 34 PHE 35 35 ARG 36 36 LEU 37 37 LEU 38 38 LEU 39 39 VAL 40 40 ASP 41 41 THR 42 42 PRO 43 43 GLU 44 50 PHE 45 51 ASN 46 52 GLU 47 53 LYS 48 54 TYR 49 55 GLY 50 56 PRO 51 57 GLU 52 58 ALA 53 59 SER 54 60 ALA 55 61 PHE 56 62 THR 57 63 LYS 58 64 LYS 59 65 MET 60 66 VAL 61 67 GLU 62 68 ASN 63 69 ALA 64 70 LYS 65 71 LYS 66 72 ILE 67 73 GLU 68 74 VAL 69 75 GLU 70 76 PHE 71 77 ASP 72 78 LYS 73 79 GLY 74 80 GLN 75 81 ARG 76 82 THR 77 83 ASP 78 84 LYS 79 85 TYR 80 86 GLY 81 87 ARG 82 88 GLY 83 89 LEU 84 90 ALA 85 91 TYR 86 92 ILE 87 93 TYR 88 94 ALA 89 95 ASP 90 96 GLY 91 97 LYS 92 98 MET 93 99 VAL 94 100 ASN 95 101 GLU 96 102 ALA 97 103 LEU 98 104 VAL 99 105 ARG 100 106 GLN 101 107 GLY 102 108 LEU 103 109 ALA 104 110 LYS 105 111 VAL 106 112 ALA 107 113 TYR 108 114 VAL 109 115 TYR 110 116 LYS 111 117 GLY 112 118 ASN 113 119 ASN 114 120 THR 115 121 HIS 116 122 GLU 117 123 GLN 118 124 LEU 119 125 LEU 120 126 ARG 121 127 LYS 122 128 ALA 123 129 GLU 124 130 ALA 125 131 GLN 126 132 ALA 127 133 LYS 128 134 LYS 129 135 GLU 130 136 LYS 131 137 LEU 132 138 ASN 133 139 ILE 134 140 TRP 135 141 SER 136 142 GLU 137 143 ASP 138 144 ASN 139 145 ALA 140 146 ASP 141 147 SER 142 148 GLY 143 149 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 16123 D+PHS-V66K_Nuclease 100.00 143 99.30 99.30 7.25e-98 PDB 1TQO "Cryogenic Crystal Structure Of Staphylococcal Nuclease Variant Truncated Delta+phs I92e" 96.50 138 99.28 99.28 1.26e-93 PDB 1TR5 "Room Temperature Structure Of Staphylococcal Nuclease Variant Truncated Delta+phs I92e" 96.50 138 99.28 99.28 1.26e-93 PDB 1TT2 "Cryogenic Crystal Structure Of Staphylococcal Nuclease Variant Truncated Delta+phs I92k" 96.50 138 99.28 99.28 9.80e-94 PDB 2RBM "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72k At Cryogenic Temperature" 100.00 143 99.30 99.30 8.73e-98 PDB 3BDC "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs At Cryogenic Temperature" 100.00 143 100.00 100.00 5.32e-99 PDB 3C1E "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L125k At Cryogenic Temperature" 100.00 143 99.30 99.30 6.94e-98 PDB 3C1F "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V104k At Cryogenic Temperature" 100.00 143 99.30 99.30 7.25e-98 PDB 3D4D "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs Y91e At Cryogenic Temperature" 100.00 143 99.30 99.30 1.20e-97 PDB 3D4W "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs A109r At Cryogenic Temperature" 100.00 143 99.30 99.30 4.15e-98 PDB 3D8G "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72r At Cryogenic Temperature" 100.00 143 99.30 99.30 7.91e-98 PDB 3DHQ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs A90r At Cryogenic Temperature" 100.00 143 99.30 99.30 4.15e-98 PDB 3E5S "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L103k At Cryogenic Temperature" 100.00 143 99.30 99.30 6.94e-98 PDB 3EJI "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36k At Cryogenic Temperature" 100.00 143 99.30 99.30 6.94e-98 PDB 3ERO "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72e At Cryogenic Temperature" 100.00 143 99.30 99.30 1.05e-97 PDB 3ERQ "Crystal Structure Of Staphylococcal Nuclease Variant L25k At Cryogenic Temperature" 100.00 143 99.30 99.30 6.94e-98 PDB 3EVQ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25e At Cryogenic Temperature" 100.00 143 99.30 99.30 7.49e-98 PDB 3H6M "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V104e At Cryogenic Temperature" 100.00 143 99.30 99.30 7.01e-98 PDB 3HEJ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+p Cryogenic Temperature" 100.00 143 99.30 99.30 4.58e-98 PDB 3HZX "Crystal Structure Of Staphylococcal Nuclease Variant D+phsV 9 Determined At 100 K" 100.00 143 99.30 99.30 7.25e-98 PDB 3ITP "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs F34k At Cryogenic Temperature" 100.00 143 99.30 99.30 1.54e-97 PDB 3LX0 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs D21n At Cryogenic Temperature" 100.00 143 99.30 100.00 2.89e-98 PDB 3MEH "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92a At Cryogenic Temperature" 100.00 143 99.30 99.30 3.76e-98 PDB 3MHB "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L38a At Cryogenic Temperature" 100.00 143 99.30 99.30 3.72e-98 PDB 3MVV "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs F34a At Cryogenic Temperature" 100.00 143 99.30 99.30 1.05e-97 PDB 3MXP "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs T62a At Cryogenic Temperature" 100.00 143 99.30 99.30 2.77e-98 PDB 3MZ5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L103a At Cryogenic Temperature" 100.00 143 99.30 99.30 3.72e-98 PDB 3NHH "Crystal Structure Of Staphylococcal Nuclease Variant V23e-l36k At Cryogenic Temperature" 100.00 143 98.60 98.60 9.65e-97 PDB 3NK9 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V74a At Cryogenic Temperature" 100.00 143 99.30 99.30 2.28e-98 PDB 3NP8 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36a At Cryogenic Temperature" 100.00 143 99.30 99.30 3.72e-98 PDB 3NQT "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66a At Cryogenic Temperature" 100.00 143 99.30 99.30 2.28e-98 PDB 3NXW "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L125a At Cryogenic Temperature" 100.00 143 99.30 99.30 3.72e-98 PDB 3OSO "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25a At Cryogenic Temperature" 100.00 143 99.30 99.30 3.72e-98 PDB 3OWF "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66r At Cryogenic Temperature" 100.00 143 99.30 99.30 6.57e-98 PDB 3P1H "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23kI92A AT CRYOGENIC TEMPERATURE" 100.00 143 98.60 98.60 5.24e-97 PDB 3P75 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V104d At Cryogenic Temperature" 90.21 129 99.22 99.22 4.97e-87 PDB 3PMF "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23a At Cryogenic Temperature" 100.00 143 99.30 99.30 2.28e-98 PDB 3QB3 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92kl25a At Cryogenic Temperature" 100.00 143 98.60 98.60 6.30e-97 PDB 3QOJ "Cryogenic Structure Of Staphylococcal Nuclease Variant D+phsV23K" 100.00 143 99.30 99.30 7.25e-98 PDB 3QOL "Crystal Structure Of Staphylococcal Nuclease Variant D+phs/v23e At Ph 6 Determined At 100 K" 100.00 143 99.30 99.30 7.01e-98 PDB 3QON "Crystal Structure Of Staphylococcal Nuclease Variant D+phsV23KL36E At Ph 7 Determined At 100 K" 100.00 143 98.60 98.60 1.05e-96 PDB 3R3O "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs T62a At Cryogenic Temperature And With High Redundancy" 100.00 143 99.30 99.30 2.77e-98 PDB 3RUZ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V74k At Cryogenic Temperature" 100.00 143 99.30 99.30 7.25e-98 PDB 3S9W "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs M98g Bound To Ca2+ And Thymidine-5',3'-Diphosphate At Cryogenic " 100.00 143 99.30 99.30 1.66e-97 PDB 3SHL "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V74kl25a At Cryogenic Temperature" 100.00 143 98.60 98.60 5.24e-97 PDB 3SK4 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs D21nV23E AT CRYOGENIC TEMPERATURE" 100.00 143 98.60 99.30 3.57e-97 PDB 3SK5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V39d At Cryogenic Temperature" 100.00 143 99.30 99.30 1.07e-97 PDB 3SK8 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs M98g Apo Protein At Cryogenic Temperature" 100.00 143 99.30 99.30 1.66e-97 PDB 3SR1 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs A69g Bound To Ca2+ And Thymidine-5',3'-Diphosphate At Cryogenic " 100.00 143 99.30 99.30 3.12e-98 PDB 3SXH "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92al103a At Cryogenic Temperature" 100.00 143 98.60 98.60 2.69e-97 PDB 3T13 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs A69g At Cryogenic Temperature" 100.00 143 99.30 99.30 3.12e-98 PDB 3TP6 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36e/l103k At Cryogenic Temperature" 100.00 143 98.60 98.60 9.65e-97 PDB 3TP7 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V99e At Cryogenic Temperature" 100.00 143 99.30 99.30 7.01e-98 PDB 3TP8 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36e At Cryogenic Temperature" 100.00 143 99.30 99.30 7.49e-98 PDB 3V2T "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aV66A AT CRYOGENIC TEMPERATURE" 100.00 143 98.60 98.60 1.70e-97 PDB 3VA5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aV23A AT CRYOGENIC TEMPERATURE" 100.00 143 98.60 98.60 1.70e-97 PDB 4DF7 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23lV99I AT CRYOGENIC TEMPERATURE" 100.00 143 98.60 100.00 2.74e-98 PDB 4DFA "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aL36A AT CRYOGENIC TEMPERATURE" 100.00 143 98.60 98.60 2.69e-97 PDB 4DGZ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aL125A AT CRYOGENIC TEMPERATURE" 100.00 143 98.60 98.60 2.69e-97 PDB 4DU9 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92a/v74a At Cryogenic Temperature" 100.00 143 98.60 98.60 1.70e-97 PDB 4EQN "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23e/i72k At Cryogenic Temperature" 100.00 143 98.60 98.60 1.11e-96 PDB 4EQO "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V99d At Cryogenic Temperature" 100.00 143 99.30 99.30 1.07e-97 PDB 4EQP "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72d At Cryogenic Temperature" 100.00 143 99.30 99.30 1.03e-97 PDB 4F7X "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92aL25A AT CRYOGENIC TEMPERATURE" 100.00 143 98.60 98.60 2.69e-97 PDB 4F8M "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23iI92V AT CRYOGENIC TEMPERATURE" 100.00 143 98.60 100.00 1.49e-98 PDB 4HMI "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V99k At Cryogenic Temperature" 100.00 143 99.30 99.30 7.25e-98 PDB 4HMJ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36d At Cryogenic Temperature" 100.00 143 99.30 99.30 1.11e-97 PDB 4HTH "Crystal Structure Of Staphylococcal Nuclease Variant Delta+viagla At Cryogenic Temperature" 100.00 143 97.90 98.60 6.95e-97 PDB 4IAL "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs H121e At Cryogenic Temperature" 100.00 143 99.30 99.30 1.07e-97 PDB 4IUN "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs R126e At Cryogenic Temperature" 100.00 143 99.30 99.30 4.89e-98 PDB 4IZ8 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs H8e At Cryogenic Temperature" 100.00 143 99.30 99.30 1.07e-97 PDB 4J1M "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs R105e At Cryogenic Temperature" 100.00 143 99.30 99.30 4.89e-98 PDB 4J6H "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs H121q At Cryogenic Temperature" 100.00 143 99.30 99.30 7.57e-98 PDB 4K2K "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25a/l36a/i92a At Cryogenic Temperature" 100.00 143 97.90 97.90 2.14e-96 PDB 4K2L "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92q At Cryogenic Temperature" 100.00 143 99.30 99.30 7.74e-98 PDB 4K5V "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23t/l36a/v99t At Cryogenic Temperature" 100.00 143 97.90 97.90 6.73e-97 PDB 4KD3 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25a/v66a/i92a At Cryogenic Temperature" 100.00 143 97.90 97.90 1.41e-96 PDB 4KHV "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23s At Cryogenic Temperature" 100.00 143 99.30 99.30 3.30e-98 PDB 4KJN "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23t/v66a/v99t At Cryogenic Temperature" 100.00 143 97.90 97.90 4.69e-97 PDB 4KJO "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36a/v66t/v99t At Cryogenic Temperature" 100.00 143 97.90 97.90 6.73e-97 PDB 4KTA "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs R105q At Cryogenic Temperatures" 100.00 143 99.30 100.00 2.68e-98 PDB 4KV6 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs R126q At Cryogenic Temperature" 100.00 143 99.30 100.00 2.68e-98 PDB 4KY5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23d At Ph 7 And Cryogenic Temperature" 100.00 143 99.30 99.30 1.07e-97 PDB 4KY6 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25d At Ph 6 And Cryogenic Temperature" 100.00 143 99.30 99.30 1.11e-97 PDB 4KY7 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V74d At Cryogenic Temperature" 100.00 143 99.30 99.30 1.07e-97 PDB 4LAA "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36h At Cryogenic Temperature" 100.00 143 99.30 99.30 7.65e-98 PDB 4ME5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23s/v66a At Cryogenic Temperature" 100.00 143 98.60 98.60 1.38e-97 PDB 4MIU "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23t/v99t At Cryogenic Temperature" 100.00 143 98.60 98.60 1.12e-97 PDB 4N9P "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23t/l25a/v99t At Cryogenic Temperature" 100.00 143 97.90 97.90 6.73e-97 PDB 4N9T "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66a/i92s At Cryogenic Temperature" 100.00 143 98.60 98.60 2.11e-97 PDB 4NDX "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92n At Cryogenic Temperature" 100.00 143 99.30 99.30 1.06e-97 PDB 4NKL "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66a/i92q At Cryogenic Temperature" 100.00 143 98.60 98.60 3.35e-97 PDB 4NMZ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23q/v66a At Cryogenic Temperature" 100.00 143 98.60 98.60 2.41e-97 PDB 4NP5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66a/i92n At Cryogenic Temperature" 100.00 143 98.60 98.60 4.85e-97 PDB 4OL7 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66e A109e At Cryogenic Temperature" 100.00 143 98.60 98.60 4.03e-97 PDB 4PMB "Crystal Structure Of Staphylcoccal Nuclease Variant Delta+phs I92s At Cryogenic Temperature" 100.00 143 99.30 99.30 4.89e-98 PDB 4PMC "Crystal Structure Of Staphylcoccal Nuclease Variant Delta+phs I72k V74k At Cryogenic Temperature" 100.00 143 98.60 98.60 1.17e-96 PDB 4PNY "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72h At Cryogenic Temperature" 100.00 143 99.30 99.30 9.95e-98 PDB 4RKB "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66t/v99t At Cryogenic Temperature" 100.00 143 98.60 98.60 1.12e-97 PDB 4RKL "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23t/v66t At Cryogenic Temperature" 100.00 143 98.60 98.60 1.12e-97 PDB 4S3S "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92k/v23a At Cryogenic Temperature" 100.00 143 98.60 98.60 3.94e-97 PDB 4TRD "Crystal Structure Of Staphylcoccal Nuclease Variant Delta+phs I72k/v74k At Ph 9.0 At Cryogenic Temperature" 100.00 143 98.60 98.60 1.17e-96 PDB 4WRD "Crystal Structure Of Staphylcoccal Nulease Variant Delta+phs V66e L125e At Cryogenic Temperature" 100.00 143 98.60 98.60 1.08e-96 PDB 4YIJ "Crystal Structure Of Staphylcoccal Nuclease Variant Delta+phs A109e At Cryogenic Temperature" 100.00 143 99.30 99.30 3.89e-98 PDB 4ZQ3 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92t At Cryogenic Temperature" 100.00 143 99.30 99.30 3.12e-98 PDB 4ZUI "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23h At Cryogenic Temperature" 100.00 143 99.30 99.30 9.73e-98 PDB 4ZUJ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs Y91h At Cryogenic Temperature" 100.00 143 99.30 100.00 2.68e-98 PDB 5C3W "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66h At Cryogenic Temperature" 100.00 143 99.30 99.30 9.73e-98 PDB 5C3X "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I72d/n100e At Cryogenic Temperature" 100.00 143 98.60 98.60 1.12e-96 PDB 5C4H "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92h At Cryogenic Temperature" 100.00 143 99.30 99.30 9.95e-98 PDB 5C4Z "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25h At Cryogenic Temperature" 100.00 143 99.30 99.30 7.65e-98 PDB 5C5L "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs T62e / L125e At Cryogenic Temperature" 100.00 143 98.60 98.60 7.11e-97 PDB 5C5M "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs T62d / V104e At Cryogenic Temperature" 100.00 143 98.60 98.60 7.84e-97 PDB 5C6A "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L25e / N100e At Cryogenic Temperature" 100.00 143 98.60 98.60 7.03e-97 PDB 5CC4 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs T62e/v66e At Cryogenic Temperature" 100.00 143 98.60 98.60 6.17e-97 PDB 5CGK "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66d/n100e At Cryogenic Temperature" 100.00 143 98.60 98.60 1.05e-96 PDB 5CR3 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V104e/l125e At Cryogenic Temperature" 100.00 143 97.90 97.90 6.46e-96 PDB 5CV4 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23d/v66h At Cryogenic Temperature" 100.00 143 98.60 98.60 1.49e-96 PDB 5CV5 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs K64g/v66k/e67g At Cryogenic Temperature" 100.00 143 97.90 97.90 1.00e-95 PDB 5CV6 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66h/i92e At Cryogenic Temperature" 100.00 143 98.60 98.60 1.40e-96 PDB 5CV7 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66h/i92d At Cryogenic Temperature" 100.00 143 98.60 98.60 1.58e-96 PDB 5CV8 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V23d/t62h At Cryogenic Temperature" 100.00 142 97.90 97.90 5.81e-94 PDB 5CV9 "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs L36e/v66h At Cryogenic Temperature" 100.00 143 98.60 98.60 1.16e-96 PDB 5DAU "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V39e/v104e At Cryogenic Temperature" 100.00 143 97.90 97.90 1.30e-95 PDB 5DEH "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs N100d At Cryogenic Temperature" 100.00 143 99.30 100.00 3.41e-98 PDB 5E1F "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs G20e At Cryogenic Temperature" 100.00 143 99.30 99.30 1.02e-97 PDB 5E3F "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs I92k At Cryogenic Temperature" 100.00 143 99.30 99.30 8.73e-98 PDB 5EGT "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs V66e At Cryogenic Temperature" 100.00 143 99.30 99.30 7.01e-98 PDB 5EGZ "Crystal Structure Of Staphylococcal Nuclease Variant Delta+phs Y91d At Cryogenic Temperature" 100.00 143 99.30 99.30 2.11e-97 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $D+PHS . . . . . . 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 $D+PHS 'recombinant technology' . Escherichia coli BL21(DE3) PET24a+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_pH_4p66 _Saveframe_category sample _Sample_type solution _Details '~1 mM D+PHS; pH 4.66' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $D+PHS 0.8-1.1 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'potassium acetate' 25 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'with cryoprobe' 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_pH_4p66 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1_pH_4p66 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1_pH_4p66 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.5 K pH 4.66 . pH pressure 1 . atm 'ionic strength' 0.1 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'HDO peak was referenced to DSS peak (external referencing); 13C and 15N chemical shifts were indirectly referenced.' 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 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1_pH_4p66 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name D+PHS _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 1 1 ALA CA C 51.882 . 1 2 1 1 ALA CB C 19.498 . 1 3 2 2 THR H H 8.617 . 1 4 2 2 THR CA C 62.016 . 1 5 2 2 THR CB C 69.937 . 1 6 2 2 THR N N 115.017 . 1 7 3 3 SER H H 8.532 . 1 8 3 3 SER CA C 58.133 . 1 9 3 3 SER CB C 63.955 . 1 10 3 3 SER N N 118.862 . 1 11 4 4 THR H H 8.317 . 1 12 4 4 THR CA C 61.923 . 1 13 4 4 THR CB C 69.753 . 1 14 4 4 THR N N 116.925 . 1 15 5 5 LYS H H 8.343 . 1 16 5 5 LYS CA C 56.349 . 1 17 5 5 LYS CB C 33.072 . 1 18 5 5 LYS N N 124.13 . 1 19 6 6 LYS H H 8.256 . 1 20 6 6 LYS CA C 55.957 . 1 21 6 6 LYS CB C 33.631 . 1 22 6 6 LYS N N 122.713 . 1 23 7 7 LEU H H 8.413 . 1 24 7 7 LEU CA C 54.666 . 1 25 7 7 LEU CB C 41.458 . 1 26 7 7 LEU N N 122.496 . 1 27 8 8 HIS H H 8.914 . 1 28 8 8 HIS CA C 54.729 . 1 29 8 8 HIS CB C 30.891 . 1 30 8 8 HIS N N 117.63 . 1 31 9 9 LYS H H 8.627 . 1 32 9 9 LYS CA C 56.134 . 1 33 9 9 LYS CB C 34.632 . 1 34 9 9 LYS N N 124.016 . 1 35 10 10 GLU H H 9.439 . 1 36 10 10 GLU CA C 53.424 . 1 37 10 10 GLU CB C 33.105 . 1 38 10 10 GLU N N 123.05 . 1 39 11 11 PRO CA C 63.252 . 1 40 11 11 PRO CB C 33.215 . 1 41 12 12 ALA H H 8.063 . 1 42 12 12 ALA CA C 51.668 . 1 43 12 12 ALA CB C 24.765 . 1 44 12 12 ALA N N 119.762 . 1 45 13 13 THR H H 8.109 . 1 46 13 13 THR CA C 60.503 . 1 47 13 13 THR CB C 71.561 . 1 48 13 13 THR N N 108.771 . 1 49 14 14 LEU H H 9.194 . 1 50 14 14 LEU CA C 56.782 . 1 51 14 14 LEU CB C 42.956 . 1 52 14 14 LEU N N 125.081 . 1 53 15 15 ILE H H 8.439 . 1 54 15 15 ILE CA C 64.172 . 1 55 15 15 ILE CB C 38.946 . 1 56 15 15 ILE N N 125.13 . 1 57 16 16 LYS H H 8.099 . 1 58 16 16 LYS CA C 56.486 . 1 59 16 16 LYS CB C 35.716 . 1 60 16 16 LYS N N 114.577 . 1 61 17 17 ALA H H 9.489 . 1 62 17 17 ALA CA C 52.396 . 1 63 17 17 ALA CB C 18.421 . 1 64 17 17 ALA N N 129.699 . 1 65 18 18 ILE H H 8.067 . 1 66 18 18 ILE CA C 63.331 . 1 67 18 18 ILE CB C 38.316 . 1 68 18 18 ILE N N 123.578 . 1 69 19 19 ASP H H 8.25 . 1 70 19 19 ASP CA C 53.893 . 1 71 19 19 ASP CB C 39.546 . 1 72 19 19 ASP N N 119.309 . 1 73 20 20 GLY H H 8.426 . 1 74 20 20 GLY CA C 47.781 . 1 75 20 20 GLY N N 103.205 . 1 76 21 21 ASP H H 7.718 . 1 77 21 21 ASP CA C 51.144 . 1 78 21 21 ASP CB C 38.526 . 1 79 21 21 ASP N N 110.574 . 1 80 22 22 THR H H 7.594 . 1 81 22 22 THR CA C 61.633 . 1 82 22 22 THR CB C 70.291 . 1 83 22 22 THR N N 115.289 . 1 84 23 23 VAL H H 9.029 . 1 85 23 23 VAL CA C 60.084 . 1 86 23 23 VAL CB C 36.379 . 1 87 23 23 VAL N N 119.319 . 1 88 24 24 LYS H H 9.496 . 1 89 24 24 LYS CA C 55.949 . 1 90 24 24 LYS CB C 34.662 . 1 91 24 24 LYS N N 127.279 . 1 92 25 25 LEU H H 9.422 . 1 93 25 25 LEU CA C 53.113 . 1 94 25 25 LEU CB C 45.528 . 1 95 25 25 LEU N N 127.235 . 1 96 26 26 MET H H 9.572 . 1 97 26 26 MET CA C 54.652 . 1 98 26 26 MET CB C 31.449 . 1 99 26 26 MET N N 122.18 . 1 100 27 27 TYR H H 9.085 . 1 101 27 27 TYR CA C 56.83 . 1 102 27 27 TYR CB C 41.973 . 1 103 27 27 TYR N N 129.755 . 1 104 28 28 LYS H H 9.337 . 1 105 28 28 LYS CA C 57.461 . 1 106 28 28 LYS CB C 29.772 . 1 107 28 28 LYS N N 127.514 . 1 108 29 29 GLY H H 8.479 . 1 109 29 29 GLY CA C 45.59 . 1 110 29 29 GLY N N 102.43 . 1 111 30 30 GLN H H 7.802 . 1 112 30 30 GLN CA C 52.49 . 1 113 30 30 GLN CB C 31.603 . 1 114 30 30 GLN N N 119.107 . 1 115 31 31 PRO CA C 62.727 . 1 116 31 31 PRO CB C 32.155 . 1 117 32 32 MET H H 9.623 . 1 118 32 32 MET CA C 56.023 . 1 119 32 32 MET CB C 37.035 . 1 120 32 32 MET N N 126.093 . 1 121 33 33 THR H H 8.989 . 1 122 33 33 THR CA C 63.884 . 1 123 33 33 THR CB C 68.488 . 1 124 33 33 THR N N 124.142 . 1 125 34 34 PHE H H 9.593 . 1 126 34 34 PHE CA C 57.314 . 1 127 34 34 PHE CB C 42.396 . 1 128 34 34 PHE N N 125.544 . 1 129 35 35 ARG H H 9.537 . 1 130 35 35 ARG CA C 52.311 . 1 131 35 35 ARG CB C 32.822 . 1 132 35 35 ARG N N 123.229 . 1 133 36 36 LEU H H 8.368 . 1 134 36 36 LEU CA C 55.684 . 1 135 36 36 LEU CB C 41.915 . 1 136 36 36 LEU N N 123.061 . 1 137 37 37 LEU H H 7.751 . 1 138 37 37 LEU CA C 55.753 . 1 139 37 37 LEU CB C 44.474 . 1 140 37 37 LEU N N 124.713 . 1 141 38 38 LEU H H 8.489 . 1 142 38 38 LEU CA C 57.037 . 1 143 38 38 LEU CB C 41.087 . 1 144 38 38 LEU N N 113.095 . 1 145 39 39 VAL H H 7.026 . 1 146 39 39 VAL CA C 58.57 . 1 147 39 39 VAL CB C 35.537 . 1 148 39 39 VAL N N 108.763 . 1 149 40 40 ASP H H 8.869 . 1 150 40 40 ASP CA C 53.064 . 1 151 40 40 ASP CB C 42.379 . 1 152 40 40 ASP N N 121.996 . 1 153 41 41 THR H H 7.736 . 1 154 41 41 THR CA C 58.351 . 1 155 41 41 THR CB C 67.799 . 1 156 41 41 THR N N 116.052 . 1 157 42 42 PRO CA C 62.152 . 1 158 42 42 PRO CB C 31.815 . 1 159 43 43 GLU H H 8.619 . 1 160 43 43 GLU CA C 55.847 . 1 161 43 43 GLU CB C 29.839 . 1 162 43 43 GLU N N 121.692 . 1 163 50 44 PHE H H 8.887 . 1 164 50 44 PHE CA C 62.767 . 1 165 50 44 PHE CB C 39.477 . 1 166 50 44 PHE N N 120.124 . 1 167 51 45 ASN H H 7.857 . 1 168 51 45 ASN CA C 52.793 . 1 169 51 45 ASN CB C 37.474 . 1 170 51 45 ASN N N 110.687 . 1 171 52 46 GLU H H 7.98 . 1 172 52 46 GLU CA C 54.389 . 1 173 52 46 GLU CB C 32.162 . 1 174 52 46 GLU N N 120.46 . 1 175 53 47 LYS H H 8.552 . 1 176 53 47 LYS CA C 59.093 . 1 177 53 47 LYS CB C 31.721 . 1 178 53 47 LYS N N 124.818 . 1 179 54 48 TYR H H 8.658 . 1 180 54 48 TYR CA C 62.353 . 1 181 54 48 TYR CB C 35.22 . 1 182 54 48 TYR N N 116.09 . 1 183 55 49 GLY H H 8.725 . 1 184 55 49 GLY CA C 48.929 . 1 185 55 49 GLY N N 109.636 . 1 186 56 50 PRO CA C 65.153 . 1 187 56 50 PRO CB C 31.437 . 1 188 57 51 GLU H H 9.008 . 1 189 57 51 GLU CA C 61.576 . 1 190 57 51 GLU CB C 28.387 . 1 191 57 51 GLU N N 120.649 . 1 192 58 52 ALA H H 8.991 . 1 193 58 52 ALA CA C 55.951 . 1 194 58 52 ALA CB C 18.251 . 1 195 58 52 ALA N N 124.842 . 1 196 59 53 SER H H 8.209 . 1 197 59 53 SER CA C 63.021 . 1 198 59 53 SER CB C 62.319 . 1 199 59 53 SER N N 111.747 . 1 200 60 54 ALA H H 8.49 . 1 201 60 54 ALA CA C 54.988 . 1 202 60 54 ALA CB C 18.408 . 1 203 60 54 ALA N N 122.7 . 1 204 61 55 PHE H H 8.245 . 1 205 61 55 PHE CA C 61.743 . 1 206 61 55 PHE CB C 39.928 . 1 207 61 55 PHE N N 121.613 . 1 208 62 56 THR H H 8.537 . 1 209 62 56 THR CA C 67.514 . 1 210 62 56 THR CB C 68.356 . 1 211 62 56 THR N N 120.317 . 1 212 63 57 LYS H H 7.876 . 1 213 63 57 LYS CA C 60.199 . 1 214 63 57 LYS CB C 33.249 . 1 215 63 57 LYS N N 119.915 . 1 216 64 58 LYS H H 8.009 . 1 217 64 58 LYS CA C 59.305 . 1 218 64 58 LYS CB C 32.071 . 1 219 64 58 LYS N N 117.326 . 1 220 65 59 MET H H 7.68 . 1 221 65 59 MET CA C 59.791 . 1 222 65 59 MET CB C 32.34 . 1 223 65 59 MET N N 116.012 . 1 224 66 60 VAL H H 8.173 . 1 225 66 60 VAL CA C 64.304 . 1 226 66 60 VAL CB C 31.423 . 1 227 66 60 VAL N N 107.639 . 1 228 67 61 GLU H H 8.737 . 1 229 67 61 GLU CA C 59.229 . 1 230 67 61 GLU CB C 29.094 . 1 231 67 61 GLU N N 121.151 . 1 232 68 62 ASN H H 7.431 . 1 233 68 62 ASN CA C 53.361 . 1 234 68 62 ASN CB C 38.966 . 1 235 68 62 ASN N N 113.516 . 1 236 69 63 ALA H H 6.685 . 1 237 69 63 ALA CA C 51.391 . 1 238 69 63 ALA CB C 19.405 . 1 239 69 63 ALA N N 121.128 . 1 240 70 64 LYS H H 10.131 . 1 241 70 64 LYS CA C 57.86 . 1 242 70 64 LYS CB C 32.219 . 1 243 70 64 LYS N N 125.835 . 1 244 71 65 LYS H H 8.955 . 1 245 71 65 LYS CA C 55.446 . 1 246 71 65 LYS CB C 35.451 . 1 247 71 65 LYS N N 121.391 . 1 248 72 66 ILE H H 9.005 . 1 249 72 66 ILE CA C 58.556 . 1 250 72 66 ILE CB C 38.247 . 1 251 72 66 ILE N N 129.009 . 1 252 73 67 GLU H H 8.779 . 1 253 73 67 GLU CA C 53.8 . 1 254 73 67 GLU CB C 36.325 . 1 255 73 67 GLU N N 123.081 . 1 256 74 68 VAL H H 9.59 . 1 257 74 68 VAL CA C 59.527 . 1 258 74 68 VAL CB C 34.753 . 1 259 74 68 VAL N N 117.006 . 1 260 75 69 GLU H H 8.842 . 1 261 75 69 GLU CA C 54.484 . 1 262 75 69 GLU CB C 35.784 . 1 263 75 69 GLU N N 126.257 . 1 264 76 70 PHE H H 8.954 . 1 265 76 70 PHE CA C 59.632 . 1 266 76 70 PHE CB C 39.966 . 1 267 76 70 PHE N N 127.109 . 1 268 77 71 ASP H H 9.461 . 1 269 77 71 ASP CA C 51.634 . 1 270 77 71 ASP CB C 43.589 . 1 271 77 71 ASP N N 123.534 . 1 272 78 72 LYS H H 10.584 . 1 273 78 72 LYS CA C 57.293 . 1 274 78 72 LYS CB C 33.522 . 1 275 78 72 LYS N N 119.066 . 1 276 79 73 GLY H H 8.216 . 1 277 79 73 GLY CA C 44.705 . 1 278 79 73 GLY N N 112.009 . 1 279 80 74 GLN H H 8.381 . 1 280 80 74 GLN CA C 56.977 . 1 281 80 74 GLN CB C 29.805 . 1 282 80 74 GLN N N 123.414 . 1 283 81 75 ARG H H 8.711 . 1 284 81 75 ARG CA C 58.411 . 1 285 81 75 ARG CB C 32.344 . 1 286 81 75 ARG N N 123.454 . 1 287 82 76 THR H H 7.296 . 1 288 82 76 THR CA C 58.086 . 1 289 82 76 THR CB C 72.553 . 1 290 82 76 THR N N 106.052 . 1 291 83 77 ASP H H 8.638 . 1 292 83 77 ASP CA C 51.957 . 1 293 83 77 ASP CB C 41.885 . 1 294 83 77 ASP N N 120.889 . 1 295 84 78 LYS H H 8.279 . 1 296 84 78 LYS CA C 58.147 . 1 297 84 78 LYS CB C 31.602 . 1 298 84 78 LYS N N 116.803 . 1 299 85 79 TYR H H 7.959 . 1 300 85 79 TYR CA C 57.028 . 1 301 85 79 TYR CB C 38.112 . 1 302 85 79 TYR N N 119.031 . 1 303 86 80 GLY H H 8.132 . 1 304 86 80 GLY CA C 45.471 . 1 305 86 80 GLY N N 108.408 . 1 306 87 81 ARG H H 8.539 . 1 307 87 81 ARG CA C 55.797 . 1 308 87 81 ARG CB C 29.954 . 1 309 87 81 ARG N N 121.439 . 1 310 88 82 GLY H H 8.709 . 1 311 88 82 GLY CA C 45.256 . 1 312 88 82 GLY N N 108.481 . 1 313 89 83 LEU H H 8.376 . 1 314 89 83 LEU CA C 52.8 . 1 315 89 83 LEU CB C 42.236 . 1 316 89 83 LEU N N 125.826 . 1 317 90 84 ALA H H 7.506 . 1 318 90 84 ALA CA C 50.585 . 1 319 90 84 ALA CB C 23.9 . 1 320 90 84 ALA N N 120.317 . 1 321 91 85 TYR H H 9.03 . 1 322 91 85 TYR CA C 57.203 . 1 323 91 85 TYR CB C 37.733 . 1 324 91 85 TYR N N 122.639 . 1 325 92 86 ILE H H 7.952 . 1 326 92 86 ILE CA C 58.682 . 1 327 92 86 ILE CB C 39 . 1 328 92 86 ILE N N 122.433 . 1 329 93 87 TYR H H 9.555 . 1 330 93 87 TYR CA C 56.325 . 1 331 93 87 TYR CB C 41.5 . 1 332 93 87 TYR N N 126.293 . 1 333 94 88 ALA H H 9.312 . 1 334 94 88 ALA CA C 49.8 . 1 335 94 88 ALA CB C 21.071 . 1 336 94 88 ALA N N 125.675 . 1 337 95 89 ASP H H 9.726 . 1 338 95 89 ASP CA C 56.44 . 1 339 95 89 ASP CB C 39.579 . 1 340 95 89 ASP N N 127.563 . 1 341 96 90 GLY H H 9.346 . 1 342 96 90 GLY CA C 45.352 . 1 343 96 90 GLY N N 103.075 . 1 344 97 91 LYS H H 7.867 . 1 345 97 91 LYS CA C 54.328 . 1 346 97 91 LYS CB C 33.144 . 1 347 97 91 LYS N N 121.422 . 1 348 98 92 MET H H 9.391 . 1 349 98 92 MET CA C 56.108 . 1 350 98 92 MET CB C 34.376 . 1 351 98 92 MET N N 126.826 . 1 352 99 93 VAL H H 10.114 . 1 353 99 93 VAL CA C 65.768 . 1 354 99 93 VAL CB C 32.546 . 1 355 99 93 VAL N N 135.935 . 1 356 100 94 ASN H H 9.685 . 1 357 100 94 ASN CA C 56.946 . 1 358 100 94 ASN CB C 34.969 . 1 359 100 94 ASN N N 108.38 . 1 360 101 95 GLU H H 6.126 . 1 361 101 95 GLU CA C 59.054 . 1 362 101 95 GLU CB C 31.039 . 1 363 101 95 GLU N N 113.144 . 1 364 102 96 ALA H H 7.864 . 1 365 102 96 ALA CA C 55.356 . 1 366 102 96 ALA CB C 18.291 . 1 367 102 96 ALA N N 122.608 . 1 368 103 97 LEU H H 8.089 . 1 369 103 97 LEU CA C 57.966 . 1 370 103 97 LEU CB C 45.357 . 1 371 103 97 LEU N N 116.409 . 1 372 104 98 VAL H H 6.84 . 1 373 104 98 VAL CA C 65.199 . 1 374 104 98 VAL CB C 31.965 . 1 375 104 98 VAL N N 116.414 . 1 376 105 99 ARG H H 9.104 . 1 377 105 99 ARG CA C 57.022 . 1 378 105 99 ARG CB C 28.799 . 1 379 105 99 ARG N N 122.604 . 1 380 106 100 GLN H H 7.192 . 1 381 106 100 GLN CA C 53.826 . 1 382 106 100 GLN CB C 28.468 . 1 383 106 100 GLN N N 112.727 . 1 384 107 101 GLY H H 8.09 . 1 385 107 101 GLY CA C 46.545 . 1 386 107 101 GLY N N 107.013 . 1 387 108 102 LEU H H 7.739 . 1 388 108 102 LEU CA C 53.209 . 1 389 108 102 LEU CB C 43.431 . 1 390 108 102 LEU N N 114.958 . 1 391 109 103 ALA H H 6.944 . 1 392 109 103 ALA CA C 50.314 . 1 393 109 103 ALA CB C 24.885 . 1 394 109 103 ALA N N 112.761 . 1 395 110 104 LYS H H 7.854 . 1 396 110 104 LYS CA C 54.266 . 1 397 110 104 LYS CB C 35.51 . 1 398 110 104 LYS N N 118.028 . 1 399 111 105 VAL H H 8.921 . 1 400 111 105 VAL CA C 63.138 . 1 401 111 105 VAL CB C 31.422 . 1 402 111 105 VAL N N 122.387 . 1 403 112 106 ALA H H 7.814 . 1 404 112 106 ALA CA C 51.263 . 1 405 112 106 ALA CB C 21.729 . 1 406 112 106 ALA N N 132.037 . 1 407 113 107 TYR H H 8.529 . 1 408 113 107 TYR CA C 56.633 . 1 409 113 107 TYR CB C 37.562 . 1 410 113 107 TYR N N 122.317 . 1 411 114 108 VAL H H 7.829 . 1 412 114 108 VAL CA C 62.833 . 1 413 114 108 VAL CB C 33.65 . 1 414 114 108 VAL N N 124.127 . 1 415 115 109 TYR H H 8.382 . 1 416 115 109 TYR CA C 57.15 . 1 417 115 109 TYR CB C 39.395 . 1 418 115 109 TYR N N 123.189 . 1 419 116 110 LYS H H 8.613 . 1 420 116 110 LYS CA C 57.847 . 1 421 116 110 LYS CB C 32.085 . 1 422 116 110 LYS N N 124.341 . 1 423 117 111 GLY H H 8.639 . 1 424 117 111 GLY CA C 45.419 . 1 425 117 111 GLY N N 110.823 . 1 426 118 112 ASN H H 7.986 . 1 427 118 112 ASN CA C 51.29 . 1 428 118 112 ASN CB C 38.241 . 1 429 118 112 ASN N N 120.99 . 1 430 119 113 ASN H H 7.74 . 1 431 119 113 ASN CA C 51.9 . 1 432 119 113 ASN CB C 39.244 . 1 433 119 113 ASN N N 116.365 . 1 434 120 114 THR H H 10.445 . 1 435 120 114 THR CA C 68.977 . 1 436 120 114 THR CB C 66.624 . 1 437 120 114 THR N N 123.509 . 1 438 121 115 HIS H H 7.004 . 1 439 121 115 HIS CA C 52.72 . 1 440 121 115 HIS CB C 28.028 . 1 441 121 115 HIS N N 111.231 . 1 442 122 116 GLU H H 7.502 . 1 443 122 116 GLU CA C 61.402 . 1 444 122 116 GLU CB C 29.888 . 1 445 122 116 GLU N N 120.368 . 1 446 123 117 GLN H H 8.932 . 1 447 123 117 GLN CA C 59.702 . 1 448 123 117 GLN CB C 27.442 . 1 449 123 117 GLN N N 118.181 . 1 450 124 118 LEU H H 7.895 . 1 451 124 118 LEU CA C 58.222 . 1 452 124 118 LEU CB C 42.38 . 1 453 124 118 LEU N N 121.547 . 1 454 125 119 LEU H H 7.767 . 1 455 125 119 LEU CA C 58.367 . 1 456 125 119 LEU CB C 41.044 . 1 457 125 119 LEU N N 120.358 . 1 458 126 120 ARG H H 8.954 . 1 459 126 120 ARG CA C 60.089 . 1 460 126 120 ARG CB C 29.102 . 1 461 126 120 ARG N N 119.963 . 1 462 127 121 LYS H H 8.206 . 1 463 127 121 LYS CA C 59.708 . 1 464 127 121 LYS CB C 32.112 . 1 465 127 121 LYS N N 122.197 . 1 466 128 122 ALA H H 7.405 . 1 467 128 122 ALA CA C 55.071 . 1 468 128 122 ALA CB C 17.827 . 1 469 128 122 ALA N N 122.913 . 1 470 129 123 GLU H H 8.355 . 1 471 129 123 GLU CA C 59.112 . 1 472 129 123 GLU CB C 30.983 . 1 473 129 123 GLU N N 120.946 . 1 474 130 124 ALA H H 8.017 . 1 475 130 124 ALA CA C 54.884 . 1 476 130 124 ALA CB C 17.763 . 1 477 130 124 ALA N N 119.733 . 1 478 131 125 GLN H H 7.534 . 1 479 131 125 GLN CA C 58.688 . 1 480 131 125 GLN CB C 28.179 . 1 481 131 125 GLN N N 118.466 . 1 482 132 126 ALA H H 7.996 . 1 483 132 126 ALA CA C 55.759 . 1 484 132 126 ALA CB C 18.674 . 1 485 132 126 ALA N N 123.161 . 1 486 133 127 LYS H H 8.228 . 1 487 133 127 LYS CA C 59.596 . 1 488 133 127 LYS CB C 32.511 . 1 489 133 127 LYS N N 117.249 . 1 490 134 128 LYS H H 7.79 . 1 491 134 128 LYS CA C 59.32 . 1 492 134 128 LYS CB C 32.282 . 1 493 134 128 LYS N N 122.406 . 1 494 135 129 GLU H H 7.621 . 1 495 135 129 GLU CA C 56.451 . 1 496 135 129 GLU CB C 29.904 . 1 497 135 129 GLU N N 116.201 . 1 498 136 130 LYS H H 7.845 . 1 499 136 130 LYS CA C 56.775 . 1 500 136 130 LYS CB C 29.299 . 1 501 136 130 LYS N N 116.977 . 1 502 137 131 LEU H H 7.648 . 1 503 137 131 LEU CA C 54.991 . 1 504 137 131 LEU CB C 44.178 . 1 505 137 131 LEU N N 117.224 . 1 506 138 132 ASN H H 9.09 . 1 507 138 132 ASN CA C 56.252 . 1 508 138 132 ASN CB C 38.637 . 1 509 138 132 ASN N N 119.021 . 1 510 139 133 ILE H H 8.356 . 1 511 139 133 ILE CA C 65.647 . 1 512 139 133 ILE CB C 37.428 . 1 513 139 133 ILE N N 124.645 . 1 514 140 134 TRP H H 7.785 . 1 515 140 134 TRP HE1 H 11.534 . . 516 140 134 TRP CA C 55.046 . 1 517 140 134 TRP CB C 29.962 . 1 518 140 134 TRP N N 119.57 . 1 519 140 134 TRP NE1 N 130.866 . . 520 141 135 SER H H 8.149 . 1 521 141 135 SER CA C 59.774 . 1 522 141 135 SER CB C 64.484 . 1 523 141 135 SER N N 116.232 . 1 524 142 136 GLU H H 7.868 . 1 525 142 136 GLU CA C 56.016 . 1 526 142 136 GLU CB C 29.886 . 1 527 142 136 GLU N N 121.131 . 1 528 143 137 ASP H H 8.411 . 1 529 143 137 ASP CA C 54.462 . 1 530 143 137 ASP CB C 40.567 . 1 531 143 137 ASP N N 121.095 . 1 532 144 138 ASN H H 8.437 . 1 533 144 138 ASN CA C 53.256 . 1 534 144 138 ASN CB C 39.044 . 1 535 144 138 ASN N N 119.424 . 1 536 145 139 ALA H H 8.259 . 1 537 145 139 ALA CA C 53.209 . 1 538 145 139 ALA CB C 19.248 . 1 539 145 139 ALA N N 123.924 . 1 540 146 140 ASP H H 8.355 . 1 541 146 140 ASP CA C 54.098 . 1 542 146 140 ASP CB C 40.575 . 1 543 146 140 ASP N N 118.603 . 1 544 147 141 SER H H 8.225 . 1 545 147 141 SER CA C 58.859 . 1 546 147 141 SER CB C 63.939 . 1 547 147 141 SER N N 116.152 . 1 548 148 142 GLY H H 8.476 . 1 549 148 142 GLY CA C 45.552 . 1 550 148 142 GLY N N 111.17 . 1 551 149 143 GLN H H 7.876 . 1 552 149 143 GLN CA C 57.151 . 1 553 149 143 GLN CB C 30.326 . 1 554 149 143 GLN N N 124.375 . 1 stop_ save_