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_