data_34322 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF MAXIMIN 3 IN 50% TRIFLUOROETHANOL ; _BMRB_accession_number 34322 _BMRB_flat_file_name bmr34322.str _Entry_type original _Submission_date 2018-10-22 _Accession_date 2018-10-22 _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 Benetti Silvia . . 2 Timmons Patrick B. . 3 Hewage Chandralal M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 150 "13C chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-14 original BMRB . stop_ _Original_release_date 2019-03-13 save_ ############################# # Citation for this entry # ############################# save_citation_3 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR model structure of the antimicrobial peptide maximin 3. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30734844 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Benetti S. . . 2 Timmons P. B. . 3 Hewage C. M. . stop_ _Journal_abbreviation Eur.Biophys.J. _Journal_volume 48 _Journal_issue 2 _Journal_ASTM EBJOE8 _Journal_ISSN 0175-7571 _Journal_CSD 0997 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 203 _Page_last 212 _Year 2019 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Antimicrobial peptides from skin secretions of Chinese red belly toad Bombina maxima. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11835991 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lai R. . . 2 Zheng Y. T. . 3 Shen J. H. . 4 Liu G. J. . 5 Liu H. . . 6 Lee W. H. . 7 Tang S. Z. . 8 Zhang Y. . . stop_ _Journal_abbreviation Peptides _Journal_name_full . _Journal_volume 23 _Journal_issue . _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 427 _Page_last 435 _Year 2002 _Details . save_ save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; There are abundant antimicrobial peptides in brains of two kinds of Bombina toads. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21338048 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu R. . . 2 Liu H. . . 3 Ma Y. . . 4 Wu J. . . 5 Yang H. . . 6 Ye H. . . 7 Lai R. . . stop_ _Journal_abbreviation 'J. Proteome Res.' _Journal_name_full . _Journal_volume 10 _Journal_issue . _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 1806 _Page_last 1815 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Maximins 3/H11 type 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Maximins 3/H11 type 2' _Molecular_mass 2703.207 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GIGGKILSGLKTALKGAAKE LASTYLH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ILE 3 3 GLY 4 4 GLY 5 5 LYS 6 6 ILE 7 7 LEU 8 8 SER 9 9 GLY 10 10 LEU 11 11 LYS 12 12 THR 13 13 ALA 14 14 LEU 15 15 LYS 16 16 GLY 17 17 ALA 18 18 ALA 19 19 LYS 20 20 GLU 21 21 LEU 22 22 ALA 23 23 SER 24 24 THR 25 25 TYR 26 26 LEU 27 27 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Giant fire-bellied toad' 161274 Eukaryota Metazoa Bombina . 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.19 mM Maximin 3, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.19 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'NATIONAL MAGNETIC RESONANCE FACILITY AT MADISON' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 2 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NAMD _Version . loop_ _Vendor _Address _Electronic_address 'UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance 600' _Field_strength 600.13 _Details . save_ ############################# # NMR applied experiments # ############################# save_1D_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1D _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _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 water H 1 protons ppm 4.8 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1D '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 GLY HA2 H 3.980 0.003 . 2 1 1 GLY HA3 H 4.008 0.004 . 3 1 1 GLY CA C 41.473 0.006 . 4 2 2 ILE H H 8.505 0.003 . 5 2 2 ILE HA H 4.188 0.003 . 6 2 2 ILE HB H 1.921 0.003 . 7 2 2 ILE HG12 H 1.285 0.005 . 8 2 2 ILE HG13 H 1.517 0.003 . 9 2 2 ILE HG2 H 0.974 0.004 . 10 2 2 ILE HD1 H 0.915 0.003 . 11 2 2 ILE CA C 60.853 0.000 . 12 2 2 ILE CG1 C 25.867 0.002 . 13 2 2 ILE CG2 C 15.129 0.000 . 14 3 3 GLY H H 8.461 0.003 . 15 3 3 GLY HA2 H 3.862 0.007 . 16 3 3 GLY HA3 H 3.917 0.004 . 17 3 3 GLY CA C 44.790 0.029 . 18 4 4 GLY H H 8.162 0.001 . 19 4 4 GLY HA2 H 3.901 0.004 . 20 4 4 GLY HA3 H 3.901 0.004 . 21 5 5 LYS H H 7.969 0.003 . 22 5 5 LYS HA H 4.161 0.003 . 23 5 5 LYS HB2 H 1.977 0.004 . 24 5 5 LYS HB3 H 1.977 0.004 . 25 5 5 LYS HG2 H 1.472 0.003 . 26 5 5 LYS HG3 H 1.557 0.006 . 27 5 5 LYS HD2 H 1.706 0.002 . 28 5 5 LYS HD3 H 1.706 0.002 . 29 5 5 LYS HE2 H 2.988 0.001 . 30 5 5 LYS HE3 H 2.988 0.001 . 31 5 5 LYS CB C 30.446 0.000 . 32 5 5 LYS CG C 24.475 1.905 . 33 5 5 LYS CD C 27.708 0.000 . 34 6 6 ILE H H 7.954 0.003 . 35 6 6 ILE HA H 3.860 0.004 . 36 6 6 ILE HB H 2.000 0.006 . 37 6 6 ILE HG12 H 0.933 0.003 . 38 6 6 ILE HG13 H 0.933 0.003 . 39 6 6 ILE HG2 H 1.216 0.005 . 40 6 6 ILE HD1 H 0.873 0.001 . 41 6 6 ILE CA C 62.543 0.000 . 42 7 7 LEU H H 8.170 0.002 . 43 7 7 LEU HA H 4.169 0.002 . 44 7 7 LEU HB2 H 1.738 0.002 . 45 7 7 LEU HB3 H 1.787 0.002 . 46 7 7 LEU HG H 1.645 0.003 . 47 7 7 LEU HD1 H 0.901 0.004 . 48 7 7 LEU HD2 H 0.901 0.004 . 49 8 8 SER H H 8.046 0.002 . 50 8 8 SER HA H 4.197 0.004 . 51 8 8 SER HB2 H 3.998 0.002 . 52 8 8 SER HB3 H 4.037 0.001 . 53 8 8 SER CA C 60.180 0.000 . 54 9 9 GLY H H 8.110 0.001 . 55 9 9 GLY HA2 H 3.940 0.004 . 56 9 9 GLY HA3 H 3.940 0.004 . 57 9 9 GLY CA C 45.065 0.000 . 58 10 10 LEU H H 8.297 0.002 . 59 10 10 LEU HA H 4.196 0.004 . 60 10 10 LEU HB2 H 1.747 0.003 . 61 10 10 LEU HB3 H 1.817 0.002 . 62 10 10 LEU HG H 1.554 0.000 . 63 10 10 LEU HD1 H 0.911 0.000 . 64 10 10 LEU HD2 H 0.876 0.004 . 65 10 10 LEU CB C 40.186 0.001 . 66 11 11 LYS H H 8.326 0.003 . 67 11 11 LYS HA H 3.967 0.002 . 68 11 11 LYS HB2 H 1.913 0.005 . 69 11 11 LYS HB3 H 1.971 0.001 . 70 11 11 LYS HG2 H 1.450 0.004 . 71 11 11 LYS HG3 H 1.450 0.004 . 72 11 11 LYS HD2 H 1.705 0.003 . 73 11 11 LYS HD3 H 1.705 0.003 . 74 11 11 LYS HE2 H 2.941 0.005 . 75 11 11 LYS HE3 H 2.941 0.005 . 76 12 12 THR H H 7.856 0.002 . 77 12 12 THR HA H 4.395 0.007 . 78 12 12 THR HB H 3.942 0.003 . 79 12 12 THR HG2 H 1.288 0.004 . 80 12 12 THR CA C 67.130 0.000 . 81 12 12 THR CG2 C 19.361 0.000 . 82 13 13 ALA H H 8.146 0.003 . 83 13 13 ALA HA H 4.173 0.003 . 84 13 13 ALA HB H 1.554 0.005 . 85 13 13 ALA CA C 53.388 0.000 . 86 14 14 LEU H H 8.471 0.002 . 87 14 14 LEU HA H 4.160 0.006 . 88 14 14 LEU HB2 H 1.891 0.003 . 89 14 14 LEU HB3 H 1.891 0.003 . 90 14 14 LEU HG H 1.573 0.002 . 91 14 14 LEU HD1 H 0.871 0.001 . 92 14 14 LEU HD2 H 0.871 0.001 . 93 15 15 LYS H H 7.993 0.002 . 94 15 15 LYS HA H 4.090 0.005 . 95 15 15 LYS HB2 H 1.945 0.002 . 96 15 15 LYS HB3 H 1.998 0.004 . 97 15 15 LYS HG2 H 1.491 0.002 . 98 15 15 LYS HG3 H 1.491 0.002 . 99 15 15 LYS HD2 H 1.678 0.004 . 100 15 15 LYS HD3 H 1.731 0.001 . 101 15 15 LYS HE2 H 2.983 0.004 . 102 15 15 LYS HE3 H 2.983 0.004 . 103 15 15 LYS CA C 57.514 0.000 . 104 15 15 LYS CG C 23.380 0.000 . 105 15 15 LYS CD C 23.350 0.010 . 106 16 16 GLY H H 8.122 0.002 . 107 16 16 GLY HA2 H 3.910 0.003 . 108 16 16 GLY HA3 H 3.910 0.003 . 109 17 17 ALA H H 8.138 0.003 . 110 17 17 ALA HA H 4.212 0.004 . 111 17 17 ALA HB H 1.522 0.004 . 112 17 17 ALA CA C 52.980 0.000 . 113 18 18 ALA H H 8.198 0.002 . 114 18 18 ALA HA H 4.083 0.004 . 115 18 18 ALA HB H 1.529 0.004 . 116 18 18 ALA CA C 53.470 0.000 . 117 19 19 LYS H H 7.894 0.003 . 118 19 19 LYS HA H 4.069 0.005 . 119 19 19 LYS HB2 H 1.976 0.003 . 120 19 19 LYS HB3 H 1.976 0.003 . 121 19 19 LYS HG2 H 1.468 0.003 . 122 19 19 LYS HG3 H 1.579 0.005 . 123 19 19 LYS HD2 H 1.720 0.002 . 124 19 19 LYS HD3 H 1.720 0.002 . 125 19 19 LYS HE2 H 2.989 0.003 . 126 19 19 LYS HE3 H 2.989 0.003 . 127 19 19 LYS CA C 57.413 0.000 . 128 19 19 LYS CB C 30.539 0.000 . 129 19 19 LYS CG C 26.486 0.013 . 130 19 19 LYS CD C 27.453 0.000 . 131 20 20 GLU H H 8.062 0.003 . 132 20 20 GLU HA H 4.125 0.004 . 133 20 20 GLU HB2 H 2.213 0.006 . 134 20 20 GLU HB3 H 2.249 0.005 . 135 20 20 GLU HG2 H 2.493 0.004 . 136 20 20 GLU HG3 H 2.493 0.004 . 137 20 20 GLU CA C 56.953 0.000 . 138 20 20 GLU CB C 25.964 0.005 . 139 20 20 GLU CG C 30.919 0.000 . 140 21 21 LEU H H 8.462 0.003 . 141 21 21 LEU HA H 4.166 0.003 . 142 21 21 LEU HB2 H 1.864 0.005 . 143 21 21 LEU HB3 H 1.864 0.005 . 144 21 21 LEU HD1 H 0.913 0.004 . 145 21 21 LEU HD2 H 0.913 0.004 . 146 21 21 LEU CB C 40.048 0.000 . 147 21 21 LEU CG C 25.237 0.015 . 148 22 22 ALA H H 8.308 0.003 . 149 22 22 ALA HA H 4.149 0.004 . 150 22 22 ALA HB H 1.523 0.005 . 151 22 22 ALA CA C 53.011 0.000 . 152 23 23 SER H H 7.945 0.003 . 153 23 23 SER HA H 4.315 0.004 . 154 23 23 SER HB2 H 4.011 0.003 . 155 23 23 SER HB3 H 4.051 0.005 . 156 23 23 SER CA C 58.928 0.000 . 157 23 23 SER CB C 61.022 0.000 . 158 24 24 THR H H 7.740 0.005 . 159 24 24 THR HA H 4.170 0.004 . 160 24 24 THR HB H 4.175 0.002 . 161 24 24 THR HG2 H 1.108 0.002 . 162 24 24 THR CA C 62.425 0.000 . 163 24 24 THR CB C 67.925 0.000 . 164 24 24 THR CG2 C 18.928 0.000 . 165 25 25 TYR H H 7.789 0.003 . 166 25 25 TYR HA H 4.564 0.003 . 167 25 25 TYR HB2 H 2.975 0.003 . 168 25 25 TYR HB3 H 3.131 0.006 . 169 25 25 TYR HD1 H 7.164 0.002 . 170 25 25 TYR HD2 H 6.790 0.002 . 171 25 25 TYR HE1 H 7.149 0.001 . 172 25 25 TYR HE2 H 6.780 0.005 . 173 25 25 TYR CA C 57.160 0.000 . 174 25 25 TYR CB C 37.135 0.000 . 175 26 26 LEU H H 7.817 0.004 . 176 26 26 LEU HA H 4.324 0.003 . 177 26 26 LEU HB2 H 1.538 0.004 . 178 26 26 LEU HB3 H 1.694 0.003 . 179 26 26 LEU HG H 1.619 0.002 . 180 26 26 LEU HD1 H 0.904 0.004 . 181 26 26 LEU HD2 H 0.866 0.004 . 182 26 26 LEU CA C 53.518 0.000 . 183 26 26 LEU CB C 40.117 0.000 . 184 26 26 LEU CG C 24.972 0.000 . 185 27 27 HIS H H 7.704 0.005 . 186 27 27 HIS HA H 4.547 0.003 . 187 27 27 HIS HB2 H 3.193 0.007 . 188 27 27 HIS HB3 H 3.325 0.005 . 189 27 27 HIS HD2 H 7.227 0.003 . 190 27 27 HIS HE1 H 8.496 0.003 . 191 27 27 HIS CA C 53.858 0.000 . 192 27 27 HIS CB C 27.346 0.000 . 193 27 27 HIS CD2 C 118.048 0.000 . 194 27 27 HIS CE1 C 133.878 0.000 . stop_ save_