data_6651 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for fragments of Sticholysin protein ; _BMRB_accession_number 6651 _BMRB_flat_file_name bmr6651.str _Entry_type original _Submission_date 2005-05-31 _Accession_date 2005-05-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Peptide from the N-terminal region of the Sticholisin protein have a different hemolytic activity and diverse orientation in SDS micelles ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oliveira Aline L. . 2 Cilli Eduardo M. . 3 Alvarez Carlos . . 4 Spisni Alberto . . 5 Pertinhez Thelma A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-01 update BMRB 'complete entry citation' 2007-09-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Model peptides mimic the structure and function of the N-terminus of the pore-forming toxin sticholysin II' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16170802 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Casallanovo Fabio . . 2 Oliveira Felipe J.F. . 3 Souza Fernando C. . 4 Ros Uris . . 5 Martinez Yohanka . . 6 Penton David . . 7 Tejuca Mayra . . 8 Martinez Diana . . 9 Pazos Fabiola . . 10 Pertinhez Thelma A. . 11 Spisni Alberto . . 12 Cilli Eduardo M. . 13 Lanio Maria E. . 14 Alvarez Carlos . . 15 Schreier Shirley . . stop_ _Journal_abbreviation Biopolymers _Journal_volume 84 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 169 _Page_last 180 _Year 2006 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_nmrview _Saveframe_category citation _Citation_full ; Johnson, B. A., and Blevins, R.A. (1994), Journal of Biomolecular NMR, 4:603-614. ; _Citation_title 'NMRView: A computer program for the visualization and analysis of NMR data' _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 Johnson Bruce A. . 2 Blevins Richard A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 4 _Journal_issue 5 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 603 _Page_last 614 _Year 1994 _Details . save_ save_nmrpipe_ref _Saveframe_category citation _Citation_full . _Citation_title 'NMRPipe: A multidimensional spectral processong system based on UNIX pipes' _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 Delaglio Frank . . 2 Grzesiek S. . . 3 Vuister G. W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 6 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 277 _Page_last 293 _Year 1995 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'St II fragments' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'St II fragments' $St_II_(16-35) stop_ _System_molecular_weight 2166.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function hemolytic stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_St_II_(16-35) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'St II (16-35) - synthetic fragment encompassing residues 1 to 30 of Sticholysin protein' _Molecular_mass 2166.6 _Mol_thiol_state 'not present' loop_ _Biological_function hemolytic stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; VLDKVLEELGKVSRKIAVGI ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 LEU 3 ASP 4 LYS 5 VAL 6 LEU 7 GLU 8 GLU 9 LEU 10 GLY 11 LYS 12 VAL 13 SER 14 ARG 15 LYS 16 ILE 17 ALA 18 VAL 19 GLY 20 ILE 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 BMRB 16630 stnIIY111N 100.00 175 100.00 100.00 3.20e-03 BMRB 6650 St_II_(1-30) 75.00 30 100.00 100.00 7.44e+00 PDB 1GWY "Crystal Structure Of The Water-Soluble State Of The Pore- Forming Cytolysin Sticholysin Ii" 100.00 175 100.00 100.00 3.20e-03 PDB 1O71 "Crystal Structure Of The Water-Soluble State Of The Pore-Forming Cytolysin Sticholysin Ii Complexed With Glycerol" 100.00 175 100.00 100.00 3.20e-03 PDB 1O72 "Crystal Structure Of The Water-soluble State Of The Pore-forming Cytolysin Sticholysin Ii Complexed With Phosphorylcholine" 100.00 175 100.00 100.00 3.20e-03 PDB 2L2B "Structure Of Stnii-Y111n, A Mutant Of The Sea Anemone Actinoporin Sticholysin Ii" 100.00 175 100.00 100.00 3.20e-03 EMBL CAC20912 "sticholysin II [Stichodactyla helianthus]" 100.00 175 100.00 100.00 3.20e-03 SP P07845 "RecName: Full=Sticholysin-2; Short=STCH2; AltName: Full=Cytolysin III; AltName: Full=Cytolysin St II; AltName: Full=Cytotoxin; " 100.00 175 100.00 100.00 3.20e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $St_II_(16-35) 'Stichodactyla helianthus' 6123 Eukaryota Metazoa Stichodactyla helianthus 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 $St_II_(16-35) 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $St_II_(16-35) 1 mM . SDS 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0 _Details 'program for the visualization and analysis of NMR datasets' _Citation_label $ref_nmrview save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . _Details 'Fourier processing of spectra' _Citation_label $nmrpipe_ref save_ save_dyana _Saveframe_category software _Name DYANA _Version 1.5 _Details 'Dynamics Algorithm for Nmr Applications' save_ save_insight _Saveframe_category software _Name InsightII _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Inc.' . http://www.accelrys.com/products/insight/index.html stop_ _Details 'graphical interface' save_ save_procheck _Saveframe_category software _Name ProcheckNMR _Version 3.4 _Details 'Program to analyse ensembles of protein structures solved by NMR' save_ save_discover _Saveframe_category software _Name DISCOVER _Version 2.98 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _Sample_label $sample_1 save_ save_1H-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label $sample_1 save_ save_1H-GMQCOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-GMQCOSY _Sample_label $sample_1 save_ save_1H-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-GMQCOSY _Saveframe_category NMR_applied_experiment _Experiment_name 1H-GMQCOSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_SDS _Saveframe_category sample_conditions _Details '100 mM of SDS' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.5 pH temperature 293 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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 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_st2(16-35)_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H-TOCSY 1H-NOESY 1H-GMQCOSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $SDS _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'St II fragments' _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 VAL HA H 3.935 0.02 1 2 1 1 VAL HB H 2.290 0.02 1 3 1 1 VAL HG1 H 1.007 0.02 2 4 1 1 VAL HG2 H 1.108 0.02 2 5 2 2 LEU H H 8.615 0.02 1 6 2 2 LEU HA H 4.299 0.02 1 7 2 2 LEU HB2 H 1.881 0.02 2 8 2 2 LEU HG H 1.751 0.02 1 9 2 2 LEU HD1 H 0.976 0.02 2 10 3 3 ASP H H 8.498 0.02 1 11 3 3 ASP HA H 4.355 0.02 1 12 3 3 ASP HB2 H 2.936 0.02 2 13 4 4 LYS H H 8.178 0.02 1 14 4 4 LYS HA H 4.170 0.02 1 15 4 4 LYS HB2 H 2.009 0.02 2 16 4 4 LYS HG2 H 1.561 0.02 2 17 4 4 LYS HD2 H 1.752 0.02 2 18 4 4 LYS HE2 H 3.025 0.02 2 19 4 4 LYS HZ H 7.472 0.02 1 20 5 5 VAL H H 7.522 0.02 1 21 5 5 VAL HA H 3.596 0.02 1 22 5 5 VAL HB H 2.291 0.02 1 23 5 5 VAL HG1 H 0.947 0.02 2 24 5 5 VAL HG2 H 1.091 0.02 2 25 6 6 LEU H H 8.171 0.02 1 26 6 6 LEU HA H 4.021 0.02 1 27 6 6 LEU HB2 H 1.874 0.02 2 28 6 6 LEU HG H 1.585 0.02 1 29 6 6 LEU HD1 H 1.065 0.02 2 30 6 6 LEU HD2 H 0.911 0.02 2 31 7 7 GLU H H 8.152 0.02 1 32 7 7 GLU HA H 4.129 0.02 1 33 7 7 GLU HB2 H 2.258 0.02 2 34 7 7 GLU HG2 H 2.616 0.02 2 35 7 7 GLU HG3 H 2.520 0.02 2 36 8 8 GLU H H 8.013 0.02 1 37 8 8 GLU HA H 4.312 0.02 1 38 8 8 GLU HB2 H 2.158 0.02 2 39 8 8 GLU HB3 H 2.273 0.02 2 40 8 8 GLU HG2 H 2.677 0.02 2 41 8 8 GLU HG3 H 2.433 0.02 2 42 9 9 LEU H H 8.553 0.02 1 43 9 9 LEU HA H 4.101 0.02 1 44 9 9 LEU HB2 H 1.576 0.02 2 45 9 9 LEU HG H 1.952 0.02 1 46 9 9 LEU HD1 H 0.902 0.02 2 47 9 9 LEU HD2 H 0.853 0.02 2 48 10 10 GLY H H 8.586 0.02 1 49 10 10 GLY HA2 H 3.826 0.02 2 50 10 10 GLY HA3 H 4.002 0.02 2 51 11 11 LYS H H 7.745 0.02 1 52 11 11 LYS HA H 4.080 0.02 1 53 11 11 LYS HB2 H 2.034 0.02 2 54 11 11 LYS HG2 H 1.430 0.02 2 55 11 11 LYS HD2 H 1.787 0.02 2 56 11 11 LYS HE2 H 3.002 0.02 2 57 11 11 LYS HZ H 7.428 0.02 1 58 12 12 VAL H H 8.128 0.02 1 59 12 12 VAL HA H 3.803 0.02 1 60 12 12 VAL HB H 2.260 0.02 1 61 12 12 VAL HG1 H 1.040 0.02 2 62 12 12 VAL HG2 H 1.152 0.02 2 63 13 13 SER H H 8.427 0.02 1 64 13 13 SER HA H 4.115 0.02 1 65 13 13 SER HB2 H 3.960 0.02 2 66 14 14 ARG H H 7.715 0.02 1 67 14 14 ARG HA H 4.185 0.02 1 68 14 14 ARG HB2 H 1.903 0.02 2 69 14 14 ARG HG2 H 1.677 0.02 2 70 14 14 ARG HD2 H 3.267 0.02 2 71 14 14 ARG HD3 H 3.163 0.02 2 72 14 14 ARG HH21 H 7.207 0.02 1 73 15 15 LYS H H 7.766 0.02 1 74 15 15 LYS HA H 4.143 0.02 1 75 15 15 LYS HB2 H 2.010 0.02 2 76 15 15 LYS HG2 H 1.495 0.02 2 77 15 15 LYS HG3 H 1.581 0.02 2 78 15 15 LYS HD2 H 1.739 0.02 2 79 15 15 LYS HE2 H 3.022 0.02 2 80 15 15 LYS HZ H 7.499 0.02 1 81 16 16 ILE H H 8.026 0.02 1 82 16 16 ILE HA H 3.864 0.02 1 83 16 16 ILE HB H 1.984 0.02 1 84 16 16 ILE HG12 H 0.937 0.02 1 85 16 16 ILE HD1 H 0.862 0.02 1 86 17 17 ALA H H 8.207 0.02 1 87 17 17 ALA HA H 4.147 0.02 1 88 17 17 ALA HB H 1.508 0.02 1 89 18 18 VAL H H 7.768 0.02 1 90 18 18 VAL HA H 3.961 0.02 1 91 18 18 VAL HB H 2.190 0.02 1 92 18 18 VAL HG1 H 0.997 0.02 2 93 18 18 VAL HG2 H 1.072 0.02 2 94 19 19 GLY H H 8.040 0.02 1 95 19 19 GLY HA2 H 3.882 0.02 2 96 19 19 GLY HA3 H 3.986 0.02 2 97 20 20 ILE H H 7.854 0.02 1 98 20 20 ILE HA H 4.120 0.02 1 99 20 20 ILE HB H 1.928 0.02 1 100 20 20 ILE HG12 H 1.279 0.02 1 101 20 20 ILE HG13 H 1.579 0.02 1 102 20 20 ILE HG2 H 0.975 0.02 1 103 20 20 ILE HD1 H 0.881 0.02 1 stop_ save_