data_1583 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Deletion of the omega-loop in the Active Site of Staphylococcal Nuclease 2. Effects on Protein Structure and Dynamics ; _BMRB_accession_number 1583 _BMRB_flat_file_name bmr1583.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baldisseri Donna M. . 2 Torchia Dennis A. . 3 Poole Leslie B. . 4 Gerlt John A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 133 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Baldisseri, Donna M., Torchia, Dennis A., Poole, Leslie B., Gerlt, John A., "Deletion of the omega-loop in the Active Site of Staphylococcal Nuclease 2. Effects on Protein Structure and Dynamics," Biochemistry 30, 3628-3633 (1991). ; _Citation_title ; Deletion of the omega-loop in the Active Site of Staphylococcal Nuclease 2. Effects on Protein Structure and Dynamics ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baldisseri Donna M. . 2 Torchia Dennis A. . 3 Poole Leslie B. . 4 Gerlt John A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3628 _Page_last 3633 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_micrococcal_nuclease _Saveframe_category molecular_system _Mol_system_name 'micrococcal nuclease' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'micrococcal nuclease' $micrococcal_nuclease stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_micrococcal_nuclease _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'micrococcal nuclease' _Name_variant 'E43, omega loop deleted' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; XXXXXXXXXXXXKLHKEPAT LIKAIDGDTVKLMYKGQPMT FRLLLVDTPEGVEKYGPEAS AFTKKMVENAKKIEVEFNKG QRTDKYGRGLAYIYADGKMV NEALVRQGLAKVAYVYKNNT HEQHLRKSEAQAKKEKLNIW SENDADSGQ ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 X 4 X 5 X 6 X 7 X 8 X 9 X 10 X 11 X 12 X 13 LYS 14 LEU 15 HIS 16 LYS 17 GLU 18 PRO 19 ALA 20 THR 21 LEU 22 ILE 23 LYS 24 ALA 25 ILE 26 ASP 27 GLY 28 ASP 29 THR 30 VAL 31 LYS 32 LEU 33 MET 34 TYR 35 LYS 36 GLY 37 GLN 38 PRO 39 MET 40 THR 41 PHE 42 ARG 43 LEU 44 LEU 45 LEU 46 VAL 47 ASP 48 THR 49 PRO 50 GLU 51 GLY 52 VAL 53 GLU 54 LYS 55 TYR 56 GLY 57 PRO 58 GLU 59 ALA 60 SER 61 ALA 62 PHE 63 THR 64 LYS 65 LYS 66 MET 67 VAL 68 GLU 69 ASN 70 ALA 71 LYS 72 LYS 73 ILE 74 GLU 75 VAL 76 GLU 77 PHE 78 ASN 79 LYS 80 GLY 81 GLN 82 ARG 83 THR 84 ASP 85 LYS 86 TYR 87 GLY 88 ARG 89 GLY 90 LEU 91 ALA 92 TYR 93 ILE 94 TYR 95 ALA 96 ASP 97 GLY 98 LYS 99 MET 100 VAL 101 ASN 102 GLU 103 ALA 104 LEU 105 VAL 106 ARG 107 GLN 108 GLY 109 LEU 110 ALA 111 LYS 112 VAL 113 ALA 114 TYR 115 VAL 116 TYR 117 LYS 118 ASN 119 ASN 120 THR 121 HIS 122 GLU 123 GLN 124 HIS 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 ASN 144 ASP 145 ALA 146 ASP 147 SER 148 GLY 149 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1584 "micrococcal nuclease" 91.95 149 99.27 100.00 4.71e-94 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $micrococcal_nuclease . 1280 Bacteria . Staphylococcus aureus generic stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $micrococcal_nuclease 'not available' . Escherichia coli N4830 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . na temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H . . ppm 0 . . . . . $entry_citation $entry_citation 'liquid NH3' N . . ppm 0 . . . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'micrococcal nuclease' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 13 LYS H H 8.1 0.02 1 2 . 13 LYS N N 121.8 0.02 1 3 . 14 LEU H H 8.25 0.02 1 4 . 14 LEU N N 122 0.02 1 5 . 15 HIS H H 8.79 0.02 1 6 . 15 HIS N N 119.1 0.02 1 7 . 16 LYS H H 8.4 0.02 1 8 . 16 LYS N N 123.8 0.02 1 9 . 17 GLU H H 9.36 0.02 1 10 . 17 GLU N N 123 0.02 1 11 . 19 ALA H H 8.07 0.02 1 12 . 19 ALA N N 119.8 0.02 1 13 . 20 THR H H 8.08 0.02 1 14 . 20 THR N N 108.7 0.02 1 15 . 21 LEU H H 9.12 0.02 1 16 . 21 LEU N N 125 0.02 1 17 . 22 ILE H H 8.33 0.02 1 18 . 22 ILE N N 124.7 0.02 1 19 . 23 LYS H H 8.03 0.02 1 20 . 23 LYS N N 114.4 0.02 1 21 . 24 ALA H H 9.4 0.02 1 22 . 24 ALA N N 129.2 0.02 1 23 . 25 ILE H H 7.97 0.02 1 24 . 25 ILE N N 124 0.02 1 25 . 26 ASP H H 8.57 0.02 1 26 . 26 ASP N N 118.1 0.02 1 27 . 27 GLY H H 9.05 0.02 1 28 . 27 GLY N N 104.1 0.02 1 29 . 28 ASP H H 7.81 0.02 1 30 . 28 ASP N N 111.6 0.02 1 31 . 29 THR H H 7.69 0.02 1 32 . 29 THR N N 118 0.02 1 33 . 30 VAL H H 9.15 0.02 1 34 . 30 VAL N N 120.7 0.02 1 35 . 31 LYS H H 9.41 0.02 1 36 . 31 LYS N N 127.3 0.02 1 37 . 32 LEU H H 9.34 0.02 1 38 . 32 LEU N N 127.1 0.02 1 39 . 33 MET H H 9.53 0.02 1 40 . 33 MET N N 122 0.02 1 41 . 34 TYR H H 9.02 0.02 1 42 . 34 TYR N N 129.5 0.02 1 43 . 35 LYS H H 9.27 0.02 1 44 . 35 LYS N N 127.5 0.02 1 45 . 36 GLY H H 8.4 0.02 1 46 . 36 GLY N N 102.3 0.02 1 47 . 37 GLN H H 7.79 0.02 1 48 . 37 GLN N N 119.2 0.02 1 49 . 39 MET H H 9.54 0.02 1 50 . 39 MET N N 125.6 0.02 1 51 . 40 THR H H 8.88 0.02 1 52 . 40 THR N N 123.7 0.02 1 53 . 41 PHE H H 9.71 0.02 1 54 . 41 PHE N N 125.8 0.02 1 55 . 42 ARG H H 9.87 0.02 1 56 . 42 ARG N N 124.5 0.02 1 57 . 43 LEU H H 8.31 0.02 1 58 . 43 LEU N N 124.6 0.02 1 59 . 44 LEU H H 7.44 0.02 1 60 . 44 LEU N N 121.8 0.02 1 61 . 45 LEU H H 9.36 0.02 1 62 . 45 LEU N N 111.4 0.02 1 63 . 46 VAL H H 6.95 0.02 1 64 . 46 VAL N N 103.6 0.02 1 65 . 47 ASP H H 8.85 0.02 1 66 . 47 ASP N N 118.6 0.02 1 67 . 48 THR H H 9.58 0.02 1 68 . 48 THR N N 119.6 0.02 1 69 . 50 GLU H H 8.77 0.02 1 70 . 50 GLU N N 119.2 0.02 1 71 . 51 GLY H H 8.64 0.02 1 72 . 51 GLY N N 108 0.02 1 73 . 52 VAL H H 8.26 0.02 1 74 . 52 VAL N N 117.4 0.02 1 75 . 53 GLU H H 7.83 0.02 1 76 . 53 GLU N N 122.3 0.02 1 77 . 54 LYS H H 8.51 0.02 1 78 . 54 LYS N N 125.3 0.02 1 79 . 55 TYR H H 8.56 0.02 1 80 . 55 TYR N N 115.8 0.02 1 81 . 56 GLY H H 8.79 0.02 1 82 . 56 GLY N N 108.8 0.02 1 83 . 58 GLU H H 9.21 0.02 1 84 . 58 GLU N N 120.4 0.02 1 85 . 59 ALA H H 8.97 0.02 1 86 . 59 ALA N N 124.5 0.02 1 87 . 60 SER H H 8.46 0.02 1 88 . 60 SER N N 112.8 0.02 1 89 . 61 ALA H H 8.33 0.02 1 90 . 61 ALA N N 122.6 0.02 1 91 . 62 PHE H H 8.09 0.02 1 92 . 62 PHE N N 121.2 0.02 1 93 . 63 THR H H 8.5 0.02 1 94 . 63 THR N N 120.2 0.02 1 95 . 64 LYS H H 8.03 0.02 1 96 . 64 LYS N N 120.1 0.02 1 97 . 65 LYS H H 7.89 0.02 1 98 . 65 LYS N N 117 0.02 1 99 . 66 MET H H 7.6 0.02 1 100 . 66 MET N N 116.1 0.02 1 101 . 67 VAL H H 8.26 0.02 1 102 . 67 VAL N N 107.7 0.02 1 103 . 68 GLU H H 8.74 0.02 1 104 . 68 GLU N N 121 0.02 1 105 . 69 ASN H H 7.31 0.02 1 106 . 69 ASN N N 113.4 0.02 1 107 . 70 ALA H H 6.65 0.02 1 108 . 70 ALA N N 121.2 0.02 1 109 . 71 LYS H H 10.09 0.02 1 110 . 71 LYS N N 125.5 0.02 1 111 . 72 LYS H H 8.85 0.02 1 112 . 72 LYS N N 121.2 0.02 1 113 . 73 ILE H H 8.91 0.02 1 114 . 73 ILE N N 128.9 0.02 1 115 . 74 GLU H H 8.78 0.02 1 116 . 74 GLU N N 123.2 0.02 1 117 . 75 VAL H H 9.52 0.02 1 118 . 75 VAL N N 117 0.02 1 119 . 76 GLU H H 8.79 0.02 1 120 . 76 GLU N N 126.5 0.02 1 121 . 77 PHE H H 8.79 0.02 1 122 . 77 PHE N N 126.5 0.02 1 123 . 78 ASN H H 9.22 0.02 1 124 . 78 ASN N N 123 0.02 1 125 . 79 LYS H H 10.2 0.02 1 126 . 79 LYS N N 119.1 0.02 1 127 . 80 GLY H H 8.63 0.02 1 128 . 80 GLY N N 110.7 0.02 1 129 . 81 GLN H H 8.74 0.02 1 130 . 81 GLN N N 124.8 0.02 1 131 . 82 ARG H H 8.63 0.02 1 132 . 82 ARG N N 119.9 0.02 1 133 . 83 THR H H 7.31 0.02 1 134 . 83 THR N N 107.7 0.02 1 135 . 84 ASP H H 8.78 0.02 1 136 . 84 ASP N N 121.4 0.02 1 137 . 85 LYS H H 7.79 0.02 1 138 . 85 LYS N N 115.9 0.02 1 139 . 86 TYR H H 8.18 0.02 1 140 . 86 TYR N N 120.5 0.02 1 141 . 87 GLY H H 8.21 0.02 1 142 . 87 GLY N N 109.1 0.02 1 143 . 88 ARG H H 8.69 0.02 1 144 . 88 ARG N N 121.5 0.02 1 145 . 89 GLY H H 8.83 0.02 1 146 . 89 GLY N N 108.5 0.02 1 147 . 90 LEU H H 8.26 0.02 1 148 . 90 LEU N N 126.1 0.02 1 149 . 91 ALA H H 7.31 0.02 1 150 . 91 ALA N N 119.9 0.02 1 151 . 92 TYR H H 9.04 0.02 1 152 . 92 TYR N N 122.5 0.02 1 153 . 93 ILE H H 7.79 0.02 1 154 . 93 ILE N N 121.8 0.02 1 155 . 94 TYR H H 9.51 0.02 1 156 . 94 TYR N N 126.2 0.02 1 157 . 95 ALA H H 9.2 0.02 1 158 . 95 ALA N N 125.7 0.02 1 159 . 96 ASP H H 9.69 0.02 1 160 . 96 ASP N N 127.5 0.02 1 161 . 97 GLY H H 9.36 0.02 1 162 . 97 GLY N N 103 0.02 1 163 . 98 LYS H H 7.85 0.02 1 164 . 98 LYS N N 121.2 0.02 1 165 . 99 MET H H 9.21 0.02 1 166 . 99 MET N N 126.5 0.02 1 167 . 100 VAL H H 10.17 0.02 1 168 . 100 VAL N N 136.1 0.02 1 169 . 101 ASN H H 9.62 0.02 1 170 . 101 ASN N N 108.1 0.02 1 171 . 102 GLU H H 6.15 0.02 1 172 . 102 GLU N N 112.4 0.02 1 173 . 103 ALA H H 7.8 0.02 1 174 . 103 ALA N N 122.8 0.02 1 175 . 104 LEU H H 7.9 0.02 1 176 . 104 LEU N N 115.4 0.02 1 177 . 105 VAL H H 6.85 0.02 1 178 . 105 VAL N N 116.8 0.02 1 179 . 106 ARG H H 9.08 0.02 1 180 . 106 ARG N N 122.4 0.02 1 181 . 107 GLN H H 7.05 0.02 1 182 . 107 GLN N N 112 0.02 1 183 . 108 GLY H H 7.97 0.02 1 184 . 108 GLY N N 106.7 0.02 1 185 . 109 LEU H H 7.76 0.02 1 186 . 109 LEU N N 115.1 0.02 1 187 . 110 ALA H H 6.86 0.02 1 188 . 110 ALA N N 112.7 0.02 1 189 . 111 LYS H H 7.49 0.02 1 190 . 111 LYS N N 117.1 0.02 1 191 . 112 VAL H H 9.25 0.02 1 192 . 112 VAL N N 123.9 0.02 1 193 . 113 ALA H H 7.94 0.02 1 194 . 113 ALA N N 131.2 0.02 1 195 . 114 TYR H H 7.82 0.02 1 196 . 114 TYR N N 110.2 0.02 1 197 . 115 VAL H H 7.79 0.02 1 198 . 115 VAL N N 119.2 0.02 1 199 . 116 TYR H H 9.04 0.02 1 200 . 116 TYR N N 130.5 0.02 1 201 . 117 LYS H H 8.69 0.02 1 202 . 117 LYS N N 125.2 0.02 1 203 . 118 ASN H H 8.63 0.02 1 204 . 118 ASN N N 128.6 0.02 1 205 . 119 ASN H H 8.11 0.02 1 206 . 119 ASN N N 117.6 0.02 1 207 . 120 THR H H 10.61 0.02 1 208 . 120 THR N N 124 0.02 1 209 . 121 HIS H H 6.79 0.02 1 210 . 121 HIS N N 113.1 0.02 1 211 . 122 GLU H H 7.5 0.02 1 212 . 122 GLU N N 120.1 0.02 1 213 . 123 GLN H H 8.95 0.02 1 214 . 123 GLN N N 117.3 0.02 1 215 . 124 HIS H H 8.15 0.02 1 216 . 124 HIS N N 119.8 0.02 1 217 . 125 LEU H H 8.02 0.02 1 218 . 125 LEU N N 118 0.02 1 219 . 126 ARG H H 8.87 0.02 1 220 . 126 ARG N N 118.5 0.02 1 221 . 127 LYS H H 7.94 0.02 1 222 . 127 LYS N N 122.2 0.02 1 223 . 128 SER H H 7.57 0.02 1 224 . 128 SER N N 117.8 0.02 1 225 . 129 GLU H H 8.41 0.02 1 226 . 129 GLU N N 124.9 0.02 1 227 . 130 ALA H H 7.91 0.02 1 228 . 130 ALA N N 119.4 0.02 1 229 . 131 GLN H H 7.39 0.02 1 230 . 131 GLN N N 118.1 0.02 1 231 . 132 ALA H H 7.8 0.02 1 232 . 132 ALA N N 122.8 0.02 1 233 . 133 LYS H H 8.12 0.02 1 234 . 133 LYS N N 117.1 0.02 1 235 . 134 LYS H H 7.75 0.02 1 236 . 134 LYS N N 122.2 0.02 1 237 . 135 GLU H H 7.59 0.02 1 238 . 135 GLU N N 116.4 0.02 1 239 . 136 LYS H H 7.79 0.02 1 240 . 136 LYS N N 116.5 0.02 1 241 . 137 LEU H H 7.54 0.02 1 242 . 137 LEU N N 116.9 0.02 1 243 . 138 ASN H H 9.02 0.02 1 244 . 138 ASN N N 118.5 0.02 1 245 . 139 ILE H H 8.29 0.02 1 246 . 139 ILE N N 124.2 0.02 1 247 . 140 TRP H H 7.8 0.02 1 248 . 140 TRP N N 119.5 0.02 1 249 . 141 SER H H 8.07 0.02 1 250 . 141 SER N N 116.1 0.02 1 251 . 142 GLU H H 7.9 0.02 1 252 . 142 GLU N N 121.1 0.02 1 253 . 143 ASN H H 8.29 0.02 1 254 . 143 ASN N N 121.3 0.02 1 255 . 144 ASP H H 8.36 0.02 1 256 . 144 ASP N N 119.3 0.02 1 257 . 145 ALA H H 8.19 0.02 1 258 . 145 ALA N N 124 0.02 1 259 . 146 ASP H H 8.29 0.02 1 260 . 146 ASP N N 119 0.02 1 261 . 147 SER H H 8.17 0.02 1 262 . 147 SER N N 116.1 0.02 1 263 . 148 GLY H H 8.42 0.02 1 264 . 148 GLY N N 111.1 0.02 1 265 . 149 GLN H H 7.78 0.02 1 266 . 149 GLN N N 124.5 0.02 1 stop_ save_