data_7011 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of 97-109 segment of staphylococcal nuclease ; _BMRB_accession_number 7011 _BMRB_flat_file_name bmr7011.str _Entry_type original _Submission_date 2006-02-28 _Accession_date 2006-02-28 _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 Wang M. . . 2 Shan L. . . 3 Wang J. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 62 "13C chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-09-07 original author 'original release' 2007-11-16 update BMRB 'complete entry citation' stop_ loop_ _Related_BMRB_accession_number _Relationship 7012 '55-72 segment of staphylococcal nuclease' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Two peptide fragments G55-I72 and K97-A109 from staphylococcal nuclease exhibit different behaviors in conformational preferences for helix formation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16767771 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang M. . . 2 Shan L. . . 3 Wang J. F. . stop_ _Journal_abbreviation Biopolymers _Journal_volume 83 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 268 _Page_last 279 _Year 2006 _Details . loop_ _Keyword SNase(97-109) 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_Thermonuclease _Saveframe_category molecular_system _Mol_system_name '13-mer peptide from Thermonuclease (E.C.3.1.31.1)' _Abbreviation_common Thermonuclease _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '13-mer peptide from Thermonuclease' $Thermonuclease stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Thermonuclease _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '13-mer peptide from Thermonuclease (E.C.3.1.31.1)' _Abbreviation_common '13-mer peptide from Thermonuclease (E.C.3.1.31.1)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence KMVNEALVRQGLA loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 97 LYS 2 98 MET 3 99 VAL 4 100 ASN 5 101 GLU 6 102 ALA 7 103 LEU 8 104 VAL 9 105 ARG 10 106 GLN 11 107 GLY 12 108 LEU 13 109 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Thermonuclease 'Staphylococcus aureus' 1280 Eubacteria . 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 $Thermonuclease 'chemical synthesis' . . . . . 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 _Isotopic_labeling $Thermonuclease 2.0 mM . DSS 0.02 mM . NaN3 0.02 mM . trifluoroethanol-d4 40 % . H2O 60 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Task collection stop_ _Details Bruker save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98 loop_ _Task 'data analysis' stop_ _Details 'MSI/Accelrys Inc.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution, refinement' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _Sample_label . save_ save_2D_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC' _Sample_label . save_ save_2D_13C_HSQC-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC-TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '13-mer peptide from Thermonuclease' _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 LYS H H 7.645 0.02 1 2 . 1 LYS HA H 4.089 0.02 1 3 . 1 LYS HB2 H 1.969 0.02 2 4 . 1 LYS HG2 H 1.513 0.02 2 5 . 1 LYS HE2 H 3.059 0.02 2 6 . 1 LYS CA C 55.578 0.4 1 7 . 1 LYS CB C 33.279 0.4 1 8 . 1 LYS CG C 23.999 0.4 1 9 . 1 LYS CD C 29.027 0.4 1 10 . 1 LYS CE C 41.676 0.4 1 11 . 2 MET H H 8.683 0.02 1 12 . 2 MET HA H 4.621 0.02 1 13 . 2 MET HB2 H 2.084 0.02 1 14 . 2 MET HB3 H 2.122 0.02 1 15 . 2 MET HG2 H 2.629 0.02 1 16 . 2 MET CA C 55.678 0.4 1 17 . 2 MET CB C 33.100 0.4 1 18 . 2 MET CG C 31.835 0.4 1 19 . 3 VAL H H 8.085 0.02 1 20 . 3 VAL HA H 4.152 0.02 1 21 . 3 VAL HB H 2.092 0.02 1 22 . 3 VAL HG2 H 0.964 0.02 1 23 . 3 VAL CA C 62.242 0.4 1 24 . 3 VAL CB C 33.247 0.4 1 25 . 3 VAL CG1 C 20.800 0.4 1 26 . 3 VAL CG2 C 20.191 0.4 1 27 . 4 ASN H H 8.039 0.02 1 28 . 4 ASN HA H 4.713 0.02 1 29 . 4 ASN HB2 H 2.844 0.02 2 30 . 4 ASN HB3 H 2.962 0.02 2 31 . 4 ASN HD21 H 7.482 0.02 2 32 . 4 ASN HD22 H 6.656 0.02 2 33 . 4 ASN CA C 53.250 0.4 1 34 . 4 ASN CB C 38.435 0.4 1 35 . 5 GLU H H 8.464 0.02 1 36 . 5 GLU HA H 4.102 0.02 1 37 . 5 GLU HB2 H 2.145 0.02 2 38 . 5 GLU HG2 H 2.533 0.02 2 39 . 5 GLU CA C 58.255 0.4 1 40 . 5 GLU CB C 28.050 0.4 1 41 . 5 GLU CG C 32.689 0.4 1 42 . 6 ALA H H 8.125 0.02 1 43 . 6 ALA HA H 4.165 0.02 1 44 . 6 ALA HB H 1.479 0.02 1 45 . 6 ALA CA C 54.570 0.4 1 46 . 6 ALA CB C 17.871 0.4 1 47 . 7 LEU H H 7.621 0.02 1 48 . 7 LEU HA H 4.229 0.02 1 49 . 7 LEU HB2 H 1.802 0.02 2 50 . 7 LEU HG H 1.652 0.02 1 51 . 7 LEU HD2 H 0.901 0.02 2 52 . 7 LEU CA C 56.906 0.4 1 53 . 7 LEU CB C 41.976 0.4 1 54 . 7 LEU CG C 27.277 0.4 1 55 . 7 LEU CD1 C 22.933 0.4 1 56 . 7 LEU CD2 C 24.609 0.4 1 57 . 8 VAL H H 7.593 0.02 1 58 . 8 VAL HA H 3.896 0.02 1 59 . 8 VAL HB H 2.179 0.02 1 60 . 8 VAL HG1 H 0.975 0.02 2 61 . 8 VAL HG2 H 1.018 0.02 2 62 . 8 VAL CA C 64.828 0.4 1 63 . 8 VAL CB C 32.074 0.4 1 64 . 8 VAL CG1 C 21.257 0.4 1 65 . 8 VAL CG2 C 20.800 0.4 1 66 . 9 ARG H H 8.093 0.02 1 67 . 9 ARG HA H 4.194 0.02 1 68 . 9 ARG HB2 H 1.921 0.02 2 69 . 9 ARG HB3 H 1.964 0.02 2 70 . 9 ARG HG2 H 1.716 0.02 2 71 . 9 ARG HG3 H 1.813 0.02 2 72 . 9 ARG HD2 H 3.230 0.02 2 73 . 9 ARG CA C 57.825 0.4 1 74 . 9 ARG CB C 30.098 0.4 1 75 . 9 ARG CG C 27.446 0.4 1 76 . 9 ARG CD C 43.080 0.4 1 77 . 10 GLN H H 7.904 0.02 1 78 . 10 GLN HA H 4.304 0.02 1 79 . 10 GLN HB2 H 2.253 0.02 2 80 . 10 GLN HB3 H 2.146 0.02 2 81 . 10 GLN HG2 H 2.510 0.02 2 82 . 10 GLN HG3 H 2.447 0.02 2 83 . 10 GLN HE21 H 7.282 0.02 1 84 . 10 GLN HE22 H 6.591 0.02 1 85 . 10 GLN CA C 56.668 0.4 1 86 . 10 GLN CB C 29.331 0.4 1 87 . 10 GLN CG C 33.902 0.4 1 88 . 11 GLY H H 8.079 0.02 1 89 . 11 GLY HA2 H 3.996 0.02 2 90 . 11 GLY HA3 H 4.007 0.02 2 91 . 11 GLY CA C 45.456 0.02 1 92 . 12 LEU H H 7.775 0.02 1 93 . 12 LEU HA H 4.445 0.02 1 94 . 12 LEU HB2 H 1.684 0.02 2 95 . 12 LEU HD2 H 0.921 0.02 2 96 . 12 LEU CA C 54.926 0.4 1 97 . 12 LEU CB C 42.586 0.4 1 98 . 12 LEU CG C 26.894 0.4 1 99 . 12 LEU CD1 C 22.780 0.4 1 100 . 12 LEU CD2 C 24.761 0.4 1 101 . 13 ALA H H 7.802 0.02 1 102 . 13 ALA HA H 4.394 0.02 1 103 . 13 ALA HB H 1.449 0.02 1 104 . 13 ALA CA C 51.270 0.4 1 105 . 13 ALA CB C 18.884 0.4 1 stop_ save_