data_6859 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignments for peptide P2 ; _BMRB_accession_number 6859 _BMRB_flat_file_name bmr6859.str _Entry_type original _Submission_date 2005-10-10 _Accession_date 2005-10-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'structure was calculated from NMR data' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martins Rafael M. . 2 Sforca Mauricio L. . 3 Amino Rogerio . . 4 Juliano Maria A. . 5 Juliano Luiz . . 6 Pertinhez Thelma A. . 7 Spisni Alberto . . 8 Schenkman Sergio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 127 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_P2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Lytic Activity and Structural Differences of Amphipathic Peptides Derived from Trialysin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16460023 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martins Rafael M. . 2 Sforca Mauricio L. . 3 Amino Rogerio . . 4 Juliano Maria A. . 5 Oyama Sergio . Jr. 6 Juliano Luiz . . 7 Pertinhez Thelma A. . 8 Spisni Alberto . . 9 Schenkman Sergio . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1765 _Page_last 1774 _Year 2006 _Details . loop_ _Keyword 'lytic peptide' NMR 'trialysin N-terminus' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name P2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label P2 $trialysin_N-terminal_peptide_(K21-K47) stop_ _System_molecular_weight 2869.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'lytic peptide' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_trialysin_N-terminal_peptide_(K21-K47) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P2 _Molecular_mass 2869.6 _Mol_thiol_state 'not present' loop_ _Biological_function antimicrobial anti-protozoan 'cytolytic peptide' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; KQLKKVSAVAKVAMKKGAAL LKKMGVK ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 GLN 3 LEU 4 LYS 5 LYS 6 VAL 7 SER 8 ALA 9 VAL 10 ALA 11 LYS 12 VAL 13 ALA 14 MET 15 LYS 16 LYS 17 GLY 18 ALA 19 ALA 20 LEU 21 LEU 22 LYS 23 LYS 24 MET 25 GLY 26 VAL 27 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 GB AAL82380 "trialysin [Triatoma infestans]" 100.00 205 100.00 100.00 1.65e-05 GB AAL82381 "trialysin precursor [Triatoma infestans]" 100.00 260 100.00 100.00 2.13e-05 GB ABR27919 "trialysin precursor allele [Triatoma infestans]" 100.00 260 100.00 100.00 2.31e-05 GB ABR27943 "trialysin allele [Triatoma infestans]" 100.00 260 100.00 100.00 2.22e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Secretion _Gene_mnemonic _Details $trialysin_N-terminal_peptide_(K21-K47) 'triatomine bug' 30076 Eukaryota Metazoa Triatoma infestans 'salivary glands' salivary trialysin 'synthetic peptide based on the N-terminus of a salivary lytic protein from Triatoma infestans' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Organ _Vector_name $trialysin_N-terminal_peptide_(K21-K47) 'chemical synthesis' 'Triatoma infestans' triatoma infestans . 'salivary secretion' . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.2 mM P2 in TFE: H2O (30:70) (v/v) containing 5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $trialysin_N-terminal_peptide_(K21-K47) 1.2 mM . TFE 30 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRView5 _Saveframe_category software _Name NMRView5 _Version 5 loop_ _Vendor _Address _Electronic_address 'One Moon Scientific Inc.' . www.onemoonscientific.com stop_ loop_ _Task 'spectrum analysis and chemical shift assignment' stop_ _Details 'Johnson, B. A., and Blevins, R.A. (1994), Journal of Biomolecular NMR, 4:603-614' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian Unity 500 spectrometer' _Field_strength 499.730 _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_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H_COSY _Sample_label $sample_1 save_ save_1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H_NOESY _Sample_label $sample_1 save_ save_1H_ROESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H_ROESY _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_COSY _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY' _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_ROESY _Saveframe_category NMR_applied_experiment _Experiment_name '1H ROESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_P2_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 0.2 pH temperature 310 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $P2 $P2 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView5 stop_ loop_ _Experiment_label 1H_TOCSY 1H_COSY 1H_NOESY 1H_ROESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $P2_conditions _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name P2 _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 LYS HA H 3.984 0.02 1 2 1 1 LYS HB2 H 1.912 0.02 2 3 1 1 LYS HG2 H 1.504 0.02 2 4 1 1 LYS HD2 H 1.757 0.02 2 5 1 1 LYS HE2 H 3.050 0.02 2 6 1 1 LYS HE3 H 3.499 0.02 2 7 2 2 GLN HA H 4.483 0.02 1 8 2 2 GLN HB2 H 2.304 0.02 2 9 2 2 GLN HB3 H 2.406 0.02 2 10 3 3 LEU H H 8.343 0.02 1 11 3 3 LEU HA H 4.400 0.02 1 12 3 3 LEU HB2 H 1.668 0.02 2 13 3 3 LEU HD1 H 0.912 0.02 4 14 3 3 LEU HD2 H 0.971 0.02 4 15 4 4 LYS H H 8.298 0.02 1 16 4 4 LYS HA H 4.274 0.02 1 17 4 4 LYS HB2 H 1.862 0.02 2 18 4 4 LYS HG2 H 1.492 0.02 2 19 4 4 LYS HE2 H 3.016 0.02 2 20 5 5 LYS H H 8.177 0.02 1 21 5 5 LYS HA H 4.326 0.02 1 22 5 5 LYS HB2 H 1.842 0.02 2 23 5 5 LYS HG2 H 1.487 0.02 2 24 5 5 LYS HD2 H 1.736 0.02 2 25 5 5 LYS HE2 H 3.031 0.02 2 26 6 6 VAL H H 7.840 0.02 1 27 6 6 VAL HA H 3.997 0.02 1 28 6 6 VAL HB H 2.142 0.02 1 29 6 6 VAL HG1 H 0.995 0.02 4 30 6 6 VAL HG2 H 1.011 0.02 4 31 7 7 SER H H 8.048 0.02 1 32 7 7 SER HA H 4.356 0.02 1 33 7 7 SER HB2 H 3.942 0.02 2 34 7 7 SER HB3 H 4.036 0.02 2 35 8 8 ALA H H 7.893 0.02 1 36 8 8 ALA HA H 4.048 0.02 1 37 8 8 ALA HB H 1.531 0.02 1 38 9 9 VAL H H 7.707 0.02 1 39 9 9 VAL HA H 3.766 0.02 1 40 9 9 VAL HB H 2.250 0.02 1 41 9 9 VAL HG1 H 0.987 0.02 4 42 9 9 VAL HG2 H 1.093 0.02 4 43 10 10 ALA H H 7.892 0.02 1 44 10 10 ALA HA H 4.242 0.02 1 45 10 10 ALA HB H 1.530 0.02 1 46 11 11 LYS H H 7.753 0.02 1 47 11 11 LYS HA H 4.095 0.02 1 48 11 11 LYS HB2 H 1.942 0.02 2 49 11 11 LYS HB3 H 1.990 0.02 2 50 11 11 LYS HG2 H 1.485 0.02 2 51 11 11 LYS HD2 H 1.662 0.02 2 52 11 11 LYS HD3 H 1.738 0.02 2 53 11 11 LYS HE2 H 3.006 0.02 2 54 12 12 VAL H H 7.676 0.02 1 55 12 12 VAL HA H 3.808 0.02 1 56 12 12 VAL HB H 2.132 0.02 1 57 12 12 VAL HG1 H 0.979 0.02 4 58 12 12 VAL HG2 H 1.053 0.02 4 59 13 13 ALA H H 7.983 0.02 1 60 13 13 ALA HA H 4.110 0.02 1 61 13 13 ALA HB H 1.497 0.02 1 62 14 14 MET H H 8.187 0.02 1 63 14 14 MET HA H 4.260 0.02 1 64 14 14 MET HB2 H 2.164 0.02 2 65 14 14 MET HB3 H 2.244 0.02 2 66 14 14 MET HG2 H 2.624 0.02 2 67 14 14 MET HG3 H 2.783 0.02 2 68 15 15 LYS H H 7.969 0.02 1 69 15 15 LYS HA H 4.177 0.02 1 70 15 15 LYS HB2 H 2.019 0.02 2 71 15 15 LYS HD2 H 1.730 0.02 2 72 15 15 LYS HE2 H 3.005 0.02 2 73 16 16 LYS H H 7.883 0.02 1 74 16 16 LYS HA H 4.169 0.02 1 75 16 16 LYS HB2 H 1.972 0.02 2 76 16 16 LYS HD2 H 1.738 0.02 2 77 16 16 LYS HE2 H 2.975 0.02 2 78 17 17 GLY H H 8.305 0.02 1 79 17 17 GLY HA2 H 3.892 0.02 2 80 18 18 ALA H H 8.026 0.02 1 81 18 18 ALA HA H 4.151 0.02 1 82 18 18 ALA HB H 1.526 0.02 1 83 19 19 ALA H H 7.897 0.02 1 84 19 19 ALA HA H 4.144 0.02 1 85 19 19 ALA HB H 1.502 0.02 1 86 20 20 LEU H H 7.848 0.02 1 87 20 20 LEU HA H 4.147 0.02 1 88 20 20 LEU HB2 H 1.766 0.02 2 89 20 20 LEU HD1 H 0.919 0.02 4 90 20 20 LEU HD2 H 0.982 0.02 4 91 21 21 LEU H H 7.747 0.02 1 92 21 21 LEU HA H 4.110 0.02 1 93 21 21 LEU HB2 H 2.070 0.02 2 94 21 21 LEU HG H 1.739 0.02 1 95 21 21 LEU HD1 H 0.906 0.02 4 96 21 21 LEU HD2 H 1.044 0.02 4 97 22 22 LYS H H 7.654 0.02 1 98 22 22 LYS HA H 4.219 0.02 1 99 22 22 LYS HB2 H 1.859 0.02 2 100 22 22 LYS HG2 H 1.454 0.02 2 101 22 22 LYS HD2 H 1.732 0.02 2 102 22 22 LYS HE2 H 3.014 0.02 2 103 23 23 LYS H H 7.909 0.02 1 104 23 23 LYS HA H 4.188 0.02 1 105 23 23 LYS HB2 H 2.011 0.02 2 106 23 23 LYS HG2 H 1.503 0.02 2 107 23 23 LYS HD2 H 1.733 0.02 2 108 23 23 LYS HE2 H 3.030 0.02 2 109 24 24 MET H H 8.105 0.02 1 110 24 24 MET HA H 4.416 0.02 1 111 24 24 MET HB2 H 2.205 0.02 2 112 24 24 MET HG2 H 2.629 0.02 2 113 24 24 MET HG3 H 2.723 0.02 2 114 25 25 GLY H H 7.950 0.02 1 115 25 25 GLY HA2 H 3.930 0.02 2 116 25 25 GLY HA3 H 4.042 0.02 2 117 26 26 VAL H H 7.724 0.02 1 118 26 26 VAL HA H 4.062 0.02 1 119 26 26 VAL HB H 2.112 0.02 1 120 26 26 VAL HG2 H 0.987 0.02 4 121 27 27 LYS H H 8.073 0.02 1 122 27 27 LYS HA H 4.337 0.02 1 123 27 27 LYS HB2 H 1.814 0.02 2 124 27 27 LYS HB3 H 1.893 0.02 2 125 27 27 LYS HG2 H 1.500 0.02 2 126 27 27 LYS HD2 H 1.733 0.02 2 127 27 27 LYS HE2 H 3.020 0.02 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 13 '13,13,14,14,14' '29,29,29,30,30,30' '41,41,41,42,42,42' '57,57,57,58,58,58' '89,89,89,90,90,90' '95,95,95,96,96,96' '120,120,120' stop_ save_