data_6714 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CSP1 ; _BMRB_accession_number 6714 _BMRB_flat_file_name bmr6714.str _Entry_type original _Submission_date 2005-06-30 _Accession_date 2005-07-21 _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 Johnsborg O. . . 2 Kristiansen P. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-24 original author . stop_ _Original_release_date 2006-04-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A hydrophobic patch in the competence-stimulating Peptide, a pneumococcal competence pheromone, is essential for specificity and biological activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16484185 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnsborg O. . . 2 Kristiansen P. E. . 3 Blomqvist T. . . 4 Havarstein L. S. . stop_ _Journal_abbreviation 'J. Bacteriol.' _Journal_volume 188 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1744 _Page_last 1749 _Year 2006 _Details . loop_ _Keyword a-helix stop_ save_ ################################## # Molecular system description # ################################## save_system_CSP1 _Saveframe_category molecular_system _Mol_system_name CSP1 _Abbreviation_common CSP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CSP1 $CSP1 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_CSP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CSP1 _Abbreviation_common CSP1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence EMRLSKFFRDFILQRKK loop_ _Residue_seq_code _Residue_label 1 GLU 2 MET 3 ARG 4 LEU 5 SER 6 LYS 7 PHE 8 PHE 9 ARG 10 ASP 11 PHE 12 ILE 13 LEU 14 GLN 15 ARG 16 LYS 17 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2A1C "Solution Structure Of Csp1" 100.00 17 100.00 100.00 2.82e-01 EMBL CAB39422 "comC [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 EMBL CAB39424 "comC [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 EMBL CAB39434 "comC [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 EMBL CAB39436 "comC [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 EMBL CAB39438 "comC [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 GB AAC44440 "competence stimulating peptide precursor [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 GB AAC44895 "ComC [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 GB AAK48419 "competence stimulating peptide precursor [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 GB AAL00845 "Competence stimulating peptide precursor (CSP) [Streptococcus pneumoniae R6]" 100.00 41 100.00 100.00 1.48e-01 GB AAS48490 "competence-stimulating peptide precursor [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 REF NP_359634 "competence stimulating peptide [Streptococcus pneumoniae R6]" 100.00 41 100.00 100.00 1.48e-01 REF WP_000799689 "competence protein ComC [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 REF WP_000799690 "competence protein ComC [Streptococcus pneumoniae]" 94.12 54 100.00 100.00 4.38e-01 REF WP_000799691 "competence protein ComC [Streptococcus pneumoniae]" 94.12 64 100.00 100.00 4.77e-01 REF YP_001695587 "hypothetical protein SPH_2434 [Streptococcus pneumoniae Hungary19A-6]" 100.00 41 100.00 100.00 1.48e-01 SP P60242 "RecName: Full=Competence-stimulating peptide type 1; Short=CSP-1; Flags: Precursor [Streptococcus pneumoniae]" 100.00 41 100.00 100.00 1.48e-01 SP P60243 "RecName: Full=Competence-stimulating peptide type 1; Short=CSP-1; Flags: Precursor [Streptococcus pneumoniae R6]" 100.00 41 100.00 100.00 1.48e-01 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CSP1 'Streptococcus pneumoniae' 1313 Eubacteria . Streptococcus pneumoniae 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 $CSP1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CSP1 1.9 mM . TFA 0.1 % . 'D38 DPC' 250 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2004 loop_ _Task processing stop_ _Details 'Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J., Bax, A.' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 2004 loop_ _Task 'data analysis' stop_ _Details 'T. D. Goddard., D. G. Kneller' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2004 loop_ _Task refinement stop_ _Details 'Guntert, P., Mumenthaler, C., Wuthrich, K.' save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2004 loop_ _Task 'data analysis' stop_ _Details 'Cornilescu, G., Delaglio, F., Bax, A.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _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 pH 5.2 . pH temperature 301 . K 'ionic strength' 0 . M pressure 1 . atm 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 H 1 'methyl protons' ppm 0.0 . . . . . 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_ _Experiment_label '2D TOCSY' '2D NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CSP1 _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 GLU HA H 4.151 0.001 . 2 . 1 GLU HB2 H 2.180 0.010 . 3 . 1 GLU HB3 H 2.180 0.010 . 4 . 1 GLU HG2 H 2.531 0.001 . 5 . 1 GLU HG3 H 2.531 0.001 . 6 . 2 MET H H 9.227 0.001 . 7 . 2 MET HA H 4.541 0.010 . 8 . 2 MET HB2 H 2.168 0.004 . 9 . 2 MET HB3 H 2.168 0.004 . 10 . 2 MET HG2 H 2.662 0.010 . 11 . 2 MET HG3 H 2.662 0.010 . 12 . 3 ARG H H 8.908 0.002 . 13 . 3 ARG HA H 4.331 0.010 . 14 . 3 ARG HB2 H 1.781 0.002 1 15 . 3 ARG HB3 H 1.915 0.001 1 16 . 3 ARG HG2 H 1.687 0.010 . 17 . 3 ARG HG3 H 1.687 0.010 . 18 . 3 ARG HD2 H 3.251 0.010 . 19 . 3 ARG HD3 H 3.251 0.010 . 20 . 3 ARG HE H 7.560 0.002 . 21 . 4 LEU H H 8.697 0.003 . 22 . 4 LEU HA H 4.221 0.004 . 23 . 4 LEU HB2 H 1.820 0.010 . 24 . 4 LEU HB3 H 1.820 0.010 . 25 . 4 LEU HG H 1.677 0.010 . 26 . 4 LEU HD1 H 0.992 0.001 1 27 . 4 LEU HD2 H 0.914 0.001 1 28 . 5 SER H H 8.332 0.003 . 29 . 5 SER HA H 4.143 0.005 . 30 . 5 SER HB2 H 4.023 0.005 . 31 . 5 SER HB3 H 4.023 0.005 . 32 . 6 LYS H H 7.742 0.002 . 33 . 6 LYS HA H 4.034 0.002 . 34 . 6 LYS HB2 H 1.860 0.010 . 35 . 6 LYS HB3 H 1.860 0.010 . 36 . 6 LYS HG2 H 1.390 0.005 . 37 . 6 LYS HG3 H 1.390 0.005 . 38 . 6 LYS HD2 H 1.678 0.008 . 39 . 6 LYS HD3 H 1.678 0.008 . 40 . 6 LYS HE2 H 2.977 0.010 . 41 . 6 LYS HE3 H 2.977 0.010 . 42 . 6 LYS HZ H 7.578 0.010 . 43 . 7 PHE H H 7.964 0.007 . 44 . 7 PHE HA H 4.385 0.007 . 45 . 7 PHE HB2 H 3.220 0.010 1 46 . 7 PHE HB3 H 3.139 0.004 1 47 . 7 PHE HD1 H 7.067 0.010 . 48 . 7 PHE HD2 H 7.067 0.010 . 49 . 7 PHE HE1 H 7.125 0.010 . 50 . 7 PHE HE2 H 7.125 0.010 . 51 . 8 PHE H H 8.329 0.002 . 52 . 8 PHE HA H 4.218 0.003 . 53 . 8 PHE HB2 H 3.212 0.001 . 54 . 8 PHE HB3 H 3.212 0.001 . 55 . 8 PHE HD1 H 7.255 0.010 . 56 . 8 PHE HD2 H 7.255 0.010 . 57 . 8 PHE HE1 H 7.181 0.010 . 58 . 8 PHE HE2 H 7.181 0.010 . 59 . 9 ARG H H 8.360 0.005 . 60 . 9 ARG HA H 3.896 0.004 . 61 . 9 ARG HB2 H 1.964 0.004 . 62 . 9 ARG HB3 H 1.964 0.004 . 63 . 9 ARG HG2 H 1.671 0.008 . 64 . 9 ARG HG3 H 1.671 0.008 . 65 . 9 ARG HD2 H 3.233 0.010 . 66 . 9 ARG HD3 H 3.233 0.010 . 67 . 9 ARG HE H 7.487 0.002 . 68 . 10 ASP H H 8.358 0.002 . 69 . 10 ASP HA H 4.394 0.010 . 70 . 10 ASP HB2 H 2.925 0.005 1 71 . 10 ASP HB3 H 2.665 0.004 1 72 . 11 PHE H H 8.055 0.005 . 73 . 11 PHE HA H 4.273 0.005 . 74 . 11 PHE HB2 H 2.822 0.001 . 75 . 11 PHE HB3 H 3.009 0.004 . 76 . 11 PHE HD1 H 7.119 0.004 . 77 . 11 PHE HD2 H 7.119 0.004 . 78 . 11 PHE HE1 H 7.255 0.002 . 79 . 11 PHE HE2 H 7.255 0.002 . 80 . 12 ILE H H 7.765 0.003 . 81 . 12 ILE HA H 3.737 0.004 . 82 . 12 ILE HB H 1.970 0.010 . 83 . 12 ILE HG12 H 1.517 0.010 . 84 . 12 ILE HG13 H 1.517 0.010 . 85 . 12 ILE HG2 H 0.855 0.010 4 86 . 12 ILE HD1 H 0.806 0.002 4 87 . 13 LEU H H 7.982 0.003 . 88 . 13 LEU HA H 4.112 0.002 . 89 . 13 LEU HB2 H 1.592 0.003 1 90 . 13 LEU HB3 H 1.826 0.003 1 91 . 13 LEU HG H 1.688 0.002 . 92 . 13 LEU HD1 H 0.935 0.003 1 93 . 13 LEU HD2 H 0.885 0.002 1 94 . 14 GLN H H 7.693 0.005 . 95 . 14 GLN HA H 4.200 0.001 . 96 . 14 GLN HB2 H 2.102 0.010 1 97 . 14 GLN HB3 H 2.015 0.003 1 98 . 14 GLN HG2 H 2.384 0.004 1 99 . 14 GLN HG3 H 2.338 0.003 1 100 . 14 GLN HE21 H 6.817 0.007 1 101 . 14 GLN HE22 H 7.408 0.006 1 102 . 15 ARG H H 7.623 0.002 . 103 . 15 ARG HA H 4.171 0.002 . 104 . 15 ARG HB2 H 1.684 0.001 1 105 . 15 ARG HB3 H 1.824 0.002 1 106 . 15 ARG HG2 H 1.491 0.005 1 107 . 15 ARG HG3 H 1.551 0.002 1 108 . 15 ARG HD2 H 3.021 0.010 . 109 . 15 ARG HD3 H 3.021 0.010 . 110 . 15 ARG HE H 7.482 0.001 . 111 . 16 LYS H H 8.069 0.009 . 112 . 16 LYS HA H 4.284 0.003 . 113 . 16 LYS HB2 H 1.759 0.004 . 114 . 16 LYS HB3 H 1.759 0.004 . 115 . 16 LYS HG2 H 1.450 0.012 . 116 . 16 LYS HG3 H 1.450 0.012 . 117 . 16 LYS HD2 H 1.861 0.002 . 118 . 16 LYS HD3 H 1.861 0.002 . 119 . 16 LYS HE2 H 2.981 0.010 . 120 . 16 LYS HE3 H 2.981 0.010 . 121 . 17 LYS H H 8.206 0.005 . 122 . 17 LYS HA H 4.253 0.006 . 123 . 17 LYS HB2 H 1.771 0.007 . 124 . 17 LYS HB3 H 1.771 0.007 . 125 . 17 LYS HG2 H 1.440 0.002 . 126 . 17 LYS HG3 H 1.440 0.002 . 127 . 17 LYS HD2 H 1.871 0.002 . 128 . 17 LYS HD3 H 1.871 0.002 . 129 . 17 LYS HE2 H 2.981 0.010 . 130 . 17 LYS HE3 H 2.981 0.010 . stop_ save_