data_6650 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for fragments of Sticholysin protein ; _BMRB_accession_number 6650 _BMRB_flat_file_name bmr6650.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" 142 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_(1-30) stop_ _System_molecular_weight 3128.7 _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_(1-30) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'St II (1-30) - synthetic fragment encompassing residues 1 to 30 of Sticholysin protein' _Molecular_mass 3128.7 _Mol_thiol_state 'not present' loop_ _Biological_function hemolytic stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; ALAGTIIAGASLTFQVLDKV LEELGKVSRK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LEU 3 ALA 4 GLY 5 THR 6 ILE 7 ILE 8 ALA 9 GLY 10 ALA 11 SER 12 LEU 13 THR 14 PHE 15 GLN 16 VAL 17 LEU 18 ASP 19 LYS 20 VAL 21 LEU 22 GLU 23 GLU 24 LEU 25 GLY 26 LYS 27 VAL 28 SER 29 ARG 30 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1.23e-09 PDB 1GWY "Crystal Structure Of The Water-Soluble State Of The Pore- Forming Cytolysin Sticholysin Ii" 100.00 175 100.00 100.00 1.14e-09 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 1.14e-09 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 1.14e-09 PDB 2L2B "Structure Of Stnii-Y111n, A Mutant Of The Sea Anemone Actinoporin Sticholysin Ii" 100.00 175 100.00 100.00 1.23e-09 EMBL CAC20912 "sticholysin II [Stichodactyla helianthus]" 100.00 175 100.00 100.00 1.14e-09 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 1.14e-09 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_(1-30) '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_(1-30) '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_(1-30) 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(1-30)_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 ALA HA H 4.187 0.02 1 2 2 2 LEU H H 8.497 0.02 1 3 2 2 LEU HA H 4.294 0.02 1 4 2 2 LEU HB2 H 1.762 0.02 2 5 2 2 LEU HG H 1.704 0.02 1 6 2 2 LEU HD1 H 0.970 0.02 2 7 2 2 LEU HD2 H 0.949 0.02 2 8 3 3 ALA H H 8.470 0.02 1 9 3 3 ALA HA H 4.165 0.02 1 10 3 3 ALA HB H 1.457 0.02 1 11 4 4 GLY H H 8.244 0.02 1 12 4 4 GLY HA2 H 3.897 0.02 2 13 4 4 GLY HA3 H 4.060 0.02 2 14 5 5 THR H H 7.858 0.02 1 15 5 5 THR HA H 4.117 0.02 1 16 5 5 THR HB H 4.284 0.02 1 17 5 5 THR HG2 H 1.228 0.02 1 18 6 6 ILE H H 8.173 0.02 1 19 6 6 ILE HA H 3.896 0.02 1 20 6 6 ILE HB H 2.043 0.02 1 21 6 6 ILE HG12 H 0.909 0.02 1 22 6 6 ILE HG13 H 1.190 0.02 1 23 6 6 ILE HD1 H 0.768 0.02 1 24 7 7 ILE H H 7.939 0.02 1 25 7 7 ILE HA H 3.850 0.02 1 26 7 7 ILE HB H 1.896 0.02 1 27 7 7 ILE HG12 H 1.633 0.02 1 28 7 7 ILE HG2 H 0.942 0.02 1 29 7 7 ILE HD1 H 0.877 0.02 1 30 8 8 ALA H H 7.948 0.02 1 31 8 8 ALA HA H 4.210 0.02 1 32 8 8 ALA HB H 1.457 0.02 1 33 9 9 GLY H H 8.022 0.02 1 34 9 9 GLY HA2 H 4.045 0.02 2 35 9 9 GLY HA3 H 3.824 0.02 2 36 10 10 ALA H H 7.914 0.02 1 37 10 10 ALA HA H 4.343 0.02 1 38 10 10 ALA HB H 1.480 0.02 1 39 11 11 SER H H 8.213 0.02 1 40 11 11 SER HA H 4.411 0.02 1 41 11 11 SER HB2 H 3.903 0.02 2 42 12 12 LEU H H 8.012 0.02 1 43 12 12 LEU HA H 4.318 0.02 1 44 12 12 LEU HB2 H 1.407 0.02 2 45 12 12 LEU HB3 H 1.544 0.02 2 46 12 12 LEU HG H 1.695 0.02 1 47 13 13 THR H H 7.889 0.02 1 48 13 13 THR HA H 4.213 0.02 1 49 13 13 THR HB H 4.117 0.02 1 50 13 13 THR HG2 H 1.130 0.02 1 51 14 14 PHE H H 8.143 0.02 1 52 14 14 PHE HA H 4.503 0.02 1 53 14 14 PHE HB2 H 3.308 0.02 2 54 14 14 PHE HB3 H 3.236 0.02 2 55 14 14 PHE HD1 H 7.272 0.02 3 56 14 14 PHE HE1 H 7.226 0.02 3 57 15 15 GLN H H 8.140 0.02 1 58 15 15 GLN HA H 4.114 0.02 1 59 15 15 GLN HB2 H 2.151 0.02 2 60 15 15 GLN HG2 H 2.444 0.02 2 61 15 15 GLN HE21 H 6.859 0.02 2 62 15 15 GLN HE22 H 6.484 0.02 2 63 16 16 VAL H H 8.206 0.02 1 64 16 16 VAL HA H 3.754 0.02 1 65 16 16 VAL HB H 2.265 0.02 1 66 16 16 VAL HG1 H 0.939 0.02 2 67 16 16 VAL HG2 H 1.097 0.02 2 68 17 17 LEU H H 7.957 0.02 1 69 17 17 LEU HA H 3.940 0.02 1 70 17 17 LEU HB2 H 1.703 0.02 2 71 17 17 LEU HG H 1.759 0.02 1 72 17 17 LEU HD1 H 0.913 0.02 2 73 18 18 ASP H H 8.502 0.02 1 74 18 18 ASP HA H 4.412 0.02 1 75 18 18 ASP HB2 H 2.854 0.02 2 76 18 18 ASP HB3 H 2.961 0.02 2 77 19 19 LYS H H 7.644 0.02 1 78 19 19 LYS HA H 4.166 0.02 1 79 19 19 LYS HB2 H 2.090 0.02 2 80 19 19 LYS HG2 H 2.005 0.02 2 81 19 19 LYS HD2 H 1.760 0.02 2 82 19 19 LYS HE2 H 2.997 0.02 2 83 20 20 VAL H H 8.124 0.02 1 84 20 20 VAL HA H 3.544 0.02 1 85 20 20 VAL HB H 2.364 0.02 1 86 20 20 VAL HG1 H 0.924 0.02 2 87 20 20 VAL HG2 H 1.067 0.02 2 88 21 21 LEU H H 8.462 0.02 1 89 21 21 LEU HA H 3.997 0.02 1 90 21 21 LEU HB2 H 1.891 0.02 2 91 21 21 LEU HB3 H 1.930 0.02 2 92 21 21 LEU HG H 1.615 0.02 1 93 21 21 LEU HD1 H 0.885 0.02 2 94 22 22 GLU H H 7.992 0.02 1 95 22 22 GLU HA H 4.275 0.02 1 96 22 22 GLU HB2 H 2.173 0.02 2 97 22 22 GLU HB3 H 2.229 0.02 2 98 22 22 GLU HG2 H 2.441 0.02 2 99 22 22 GLU HG3 H 2.656 0.02 2 100 23 23 GLU H H 8.411 0.02 1 101 23 23 GLU HA H 4.107 0.02 1 102 23 23 GLU HB2 H 2.157 0.02 2 103 23 23 GLU HG2 H 2.448 0.02 1 104 23 23 GLU HG3 H 2.448 0.02 1 105 24 24 LEU H H 8.084 0.02 1 106 24 24 LEU HA H 4.084 0.02 1 107 24 24 LEU HB2 H 1.895 0.02 2 108 24 24 LEU HG H 1.583 0.02 1 109 24 24 LEU HD1 H 0.874 0.02 2 110 25 25 GLY H H 8.123 0.02 1 111 25 25 GLY HA2 H 3.926 0.02 2 112 26 26 LYS H H 7.704 0.02 1 113 26 26 LYS HA H 4.249 0.02 1 114 26 26 LYS HB2 H 1.992 0.02 2 115 26 26 LYS HG2 H 1.433 0.02 2 116 26 26 LYS HD2 H 1.716 0.02 2 117 26 26 LYS HE2 H 2.971 0.02 2 118 26 26 LYS HE3 H 3.209 0.02 2 119 27 27 VAL H H 7.605 0.02 1 120 27 27 VAL HA H 4.155 0.02 1 121 27 27 VAL HB H 2.276 0.02 1 122 27 27 VAL HG1 H 0.991 0.02 2 123 27 27 VAL HG2 H 1.058 0.02 2 124 28 28 SER H H 8.022 0.02 1 125 28 28 SER HA H 4.484 0.02 1 126 28 28 SER HB2 H 3.860 0.02 2 127 28 28 SER HB3 H 3.964 0.02 2 128 29 29 ARG H H 8.221 0.02 1 129 29 29 ARG HA H 4.321 0.02 1 130 29 29 ARG HB2 H 1.885 0.02 2 131 29 29 ARG HB3 H 1.984 0.02 2 132 29 29 ARG HG2 H 1.748 0.02 2 133 29 29 ARG HD2 H 3.221 0.02 2 134 29 29 ARG HE H 7.113 0.02 1 135 30 30 LYS H H 8.079 0.02 1 136 30 30 LYS HA H 4.200 0.02 1 137 30 30 LYS HB2 H 1.798 0.02 2 138 30 30 LYS HG2 H 1.479 0.02 2 139 30 30 LYS HG3 H 1.702 0.02 2 140 30 30 LYS HD2 H 1.881 0.02 2 141 30 30 LYS HE2 H 3.005 0.02 2 142 30 30 LYS HZ H 7.354 0.02 1 stop_ save_