data_18347 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignments for micasin ; _BMRB_accession_number 18347 _BMRB_flat_file_name bmr18347.str _Entry_type original _Submission_date 2012-03-22 _Accession_date 2012-03-22 _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 Harvey Peta j . 2 Craik David j . 3 Zhu Shunyi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 201 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2012-05-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Dermatophytic defensin with antiinfective potential.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22586077 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhu Shunyi . . 2 Gao Bin . . 3 Harvey Peta J. . 4 Craik David J. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 109 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8495 _Page_last 8500 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name micasin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label micasin $micasin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_micasin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4067.714 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; GFGCPFNENECHAHCLSIGR KFGFCAGPLRATCTCGKQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PHE 3 GLY 4 CYS 5 PRO 6 PHE 7 ASN 8 GLU 9 ASN 10 GLU 11 CYS 12 HIS 13 ALA 14 HIS 15 CYS 16 LEU 17 SER 18 ILE 19 GLY 20 ARG 21 LYS 22 PHE 23 GLY 24 PHE 25 CYS 26 ALA 27 GLY 28 PRO 29 LEU 30 ARG 31 ALA 32 THR 33 CYS 34 THR 35 CYS 36 GLY 37 LYS 38 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 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 2LR5 "1h Chemical Shift Assignments For Micasin" 100.00 38 100.00 100.00 6.72e-18 GB AEM44801 "micasin precursor [Arthroderma otae]" 100.00 81 100.00 100.00 2.39e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $micasin 'Microsporum canis' 63405 Eukaryota Fungi Arthroderma otae 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 $micasin 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $micasin 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $micasin 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 2.6 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 3 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name micasin _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 3.736 0.000 2 2 1 1 GLY HA3 H 3.701 0.000 2 3 2 2 PHE H H 8.596 0.000 1 4 2 2 PHE HA H 3.950 0.000 1 5 2 2 PHE HB2 H 2.727 0.000 2 6 2 2 PHE HB3 H 3.086 0.000 2 7 2 2 PHE HD1 H 6.920 0.000 1 8 2 2 PHE HD2 H 6.920 0.000 1 9 2 2 PHE HE1 H 7.137 0.000 1 10 2 2 PHE HE2 H 7.137 0.000 1 11 3 3 GLY H H 8.018 0.000 1 12 3 3 GLY HA2 H 3.479 0.000 2 13 3 3 GLY HA3 H 4.567 0.000 2 14 4 4 CYS H H 7.645 0.000 1 15 4 4 CYS HA H 4.343 0.000 1 16 4 4 CYS HB2 H 2.604 0.000 2 17 4 4 CYS HB3 H 3.928 0.000 2 18 5 5 PRO HA H 4.704 0.000 1 19 5 5 PRO HB2 H 2.338 0.000 2 20 5 5 PRO HB3 H 1.631 0.000 2 21 5 5 PRO HG2 H 0.785 0.000 1 22 5 5 PRO HG3 H 0.785 0.000 1 23 5 5 PRO HD2 H 3.206 0.000 2 24 5 5 PRO HD3 H 3.340 0.000 2 25 6 6 PHE H H 7.378 0.000 1 26 6 6 PHE HA H 4.656 0.000 1 27 6 6 PHE HB2 H 3.078 0.000 2 28 6 6 PHE HB3 H 3.406 0.000 2 29 6 6 PHE HD1 H 7.315 0.000 1 30 6 6 PHE HD2 H 7.315 0.000 1 31 6 6 PHE HE1 H 7.421 0.000 1 32 6 6 PHE HE2 H 7.421 0.000 1 33 7 7 ASN H H 8.689 0.000 1 34 7 7 ASN HA H 5.074 0.000 1 35 7 7 ASN HB2 H 2.679 0.000 2 36 7 7 ASN HB3 H 3.177 0.000 2 37 7 7 ASN HD21 H 7.049 0.000 2 38 7 7 ASN HD22 H 7.693 0.000 2 39 8 8 GLU H H 8.572 0.000 1 40 8 8 GLU HA H 3.937 0.000 1 41 8 8 GLU HB2 H 2.144 0.000 2 42 8 8 GLU HB3 H 2.174 0.000 2 43 8 8 GLU HG2 H 2.590 0.000 1 44 8 8 GLU HG3 H 2.590 0.000 1 45 9 9 ASN H H 8.767 0.000 1 46 9 9 ASN HA H 4.490 0.000 1 47 9 9 ASN HB2 H 2.900 0.000 2 48 9 9 ASN HB3 H 3.027 0.000 2 49 9 9 ASN HD21 H 7.111 0.000 2 50 9 9 ASN HD22 H 7.771 0.000 2 51 10 10 GLU H H 7.719 0.000 1 52 10 10 GLU HA H 4.171 0.000 1 53 10 10 GLU HB2 H 2.159 0.000 1 54 10 10 GLU HB3 H 2.159 0.000 1 55 10 10 GLU HG2 H 2.310 0.000 2 56 10 10 GLU HG3 H 2.548 0.000 2 57 11 11 CYS H H 7.274 0.000 1 58 11 11 CYS HA H 4.876 0.000 1 59 11 11 CYS HB2 H 2.687 0.000 2 60 11 11 CYS HB3 H 3.638 0.000 2 61 12 12 HIS H H 8.666 0.000 1 62 12 12 HIS HA H 3.991 0.000 1 63 12 12 HIS HB2 H 3.462 0.000 1 64 12 12 HIS HB3 H 3.462 0.000 1 65 12 12 HIS HD2 H 7.352 0.000 1 66 12 12 HIS HE1 H 8.789 0.000 1 67 13 13 ALA H H 8.460 0.000 1 68 13 13 ALA HA H 3.995 0.000 1 69 13 13 ALA HB H 1.561 0.000 1 70 14 14 HIS H H 8.278 0.000 1 71 14 14 HIS HA H 4.306 0.000 1 72 14 14 HIS HB2 H 3.121 0.000 2 73 14 14 HIS HB3 H 3.517 0.000 2 74 14 14 HIS HD2 H 6.504 0.000 1 75 14 14 HIS HE1 H 8.371 0.000 1 76 15 15 CYS H H 8.314 0.000 1 77 15 15 CYS HA H 3.936 0.000 1 78 15 15 CYS HB2 H 2.525 0.000 1 79 15 15 CYS HB3 H 2.525 0.000 1 80 16 16 LEU H H 8.030 0.000 1 81 16 16 LEU HA H 4.179 0.000 1 82 16 16 LEU HB2 H 1.470 0.000 2 83 16 16 LEU HB3 H 1.599 0.000 2 84 16 16 LEU HG H 1.450 0.000 1 85 16 16 LEU HD1 H 0.765 0.000 2 86 16 16 LEU HD2 H 0.641 0.000 2 87 17 17 SER H H 7.951 0.000 1 88 17 17 SER HA H 4.251 0.000 1 89 17 17 SER HB2 H 4.011 0.000 1 90 17 17 SER HB3 H 4.011 0.000 1 91 18 18 ILE H H 7.008 0.000 1 92 18 18 ILE HA H 4.608 0.000 1 93 18 18 ILE HB H 2.152 0.000 1 94 18 18 ILE HG12 H 0.964 0.000 2 95 18 18 ILE HG13 H 1.140 0.000 2 96 18 18 ILE HG2 H 0.654 0.000 1 97 18 18 ILE HD1 H 0.669 0.000 1 98 19 19 GLY H H 7.695 0.000 1 99 19 19 GLY HA2 H 3.772 0.000 2 100 19 19 GLY HA3 H 4.148 0.000 2 101 20 20 ARG H H 8.020 0.000 1 102 20 20 ARG HA H 4.638 0.000 1 103 20 20 ARG HB2 H 1.937 0.000 1 104 20 20 ARG HB3 H 1.937 0.000 1 105 20 20 ARG HG2 H 1.486 0.000 2 106 20 20 ARG HG3 H 1.510 0.000 2 107 20 20 ARG HD2 H 3.041 0.000 1 108 20 20 ARG HD3 H 3.041 0.000 1 109 20 20 ARG HH11 H 7.183 0.000 1 110 20 20 ARG HH12 H 7.183 0.000 1 111 21 21 LYS H H 8.317 0.000 1 112 21 21 LYS HA H 4.024 0.000 1 113 21 21 LYS HB2 H 1.506 0.000 1 114 21 21 LYS HB3 H 1.506 0.000 1 115 21 21 LYS HG2 H 1.167 0.000 2 116 21 21 LYS HG3 H 1.291 0.000 2 117 22 22 PHE H H 7.901 0.000 1 118 22 22 PHE HA H 4.619 0.000 1 119 22 22 PHE HB2 H 3.162 0.000 2 120 22 22 PHE HB3 H 2.927 0.000 2 121 22 22 PHE HD1 H 7.178 0.000 1 122 22 22 PHE HD2 H 7.178 0.000 1 123 22 22 PHE HE1 H 7.342 0.000 1 124 22 22 PHE HE2 H 7.342 0.000 1 125 23 23 GLY H H 7.972 0.000 1 126 23 23 GLY HA2 H 3.887 0.000 2 127 23 23 GLY HA3 H 4.917 0.000 2 128 24 24 PHE H H 8.715 0.000 1 129 24 24 PHE HA H 5.012 0.000 1 130 24 24 PHE HB2 H 3.080 0.000 2 131 24 24 PHE HB3 H 3.272 0.000 2 132 24 24 PHE HD1 H 7.142 0.000 1 133 24 24 PHE HD2 H 7.142 0.000 1 134 24 24 PHE HE1 H 7.223 0.000 1 135 24 24 PHE HE2 H 7.223 0.000 1 136 25 25 CYS H H 8.773 0.000 1 137 25 25 CYS HA H 5.196 0.000 1 138 25 25 CYS HB2 H 2.798 0.000 1 139 25 25 CYS HB3 H 2.798 0.000 1 140 26 26 ALA H H 9.227 0.000 1 141 26 26 ALA HA H 4.706 0.000 1 142 26 26 ALA HB H 1.499 0.000 1 143 27 27 GLY H H 8.273 0.000 1 144 27 27 GLY HA2 H 3.935 0.000 1 145 27 27 GLY HA3 H 3.935 0.000 1 146 28 28 PRO HA H 4.340 0.000 1 147 28 28 PRO HB2 H 2.329 0.000 2 148 28 28 PRO HB3 H 2.131 0.000 2 149 28 28 PRO HG2 H 1.890 0.000 2 150 28 28 PRO HG3 H 2.040 0.000 2 151 28 28 PRO HD2 H 3.655 0.000 2 152 28 28 PRO HD3 H 3.704 0.000 2 153 29 29 LEU H H 9.231 0.000 1 154 29 29 LEU HA H 3.904 0.000 1 155 29 29 LEU HB2 H 1.501 0.000 2 156 29 29 LEU HB3 H 1.663 0.000 2 157 29 29 LEU HG H 1.910 0.000 1 158 29 29 LEU HD1 H 0.880 0.000 1 159 30 30 ARG HB2 H 1.824 0.000 1 160 30 30 ARG HB3 H 1.824 0.000 1 161 30 30 ARG HG2 H 1.482 0.000 2 162 30 30 ARG HG3 H 1.611 0.000 2 163 30 30 ARG HD2 H 3.229 0.000 1 164 30 30 ARG HD3 H 3.229 0.000 1 165 30 30 ARG HH11 H 7.089 0.000 1 166 30 30 ARG HH12 H 7.089 0.000 1 167 31 31 ALA HA H 3.690 0.000 1 168 31 31 ALA HB H 1.322 0.000 1 169 32 32 THR HA H 4.306 0.000 1 170 32 32 THR HB H 3.853 0.000 1 171 32 32 THR HG2 H 1.028 0.000 1 172 33 33 CYS H H 9.122 0.000 1 173 33 33 CYS HA H 4.951 0.000 1 174 33 33 CYS HB2 H 3.277 0.000 2 175 33 33 CYS HB3 H 2.689 0.000 2 176 34 34 THR H H 9.245 0.000 1 177 34 34 THR HA H 4.317 0.000 1 178 34 34 THR HB H 3.413 0.000 1 179 34 34 THR HG2 H 1.014 0.000 1 180 35 35 CYS H H 8.797 0.000 1 181 35 35 CYS HA H 5.383 0.000 1 182 35 35 CYS HB2 H 3.025 0.000 2 183 35 35 CYS HB3 H 2.716 0.000 2 184 36 36 GLY H H 8.169 0.000 1 185 36 36 GLY HA2 H 3.921 0.000 2 186 36 36 GLY HA3 H 4.074 0.000 2 187 37 37 LYS H H 8.396 0.000 1 188 37 37 LYS HA H 4.276 0.000 1 189 37 37 LYS HB2 H 1.705 0.000 2 190 37 37 LYS HB3 H 1.807 0.000 2 191 37 37 LYS HG2 H 1.390 0.000 1 192 37 37 LYS HG3 H 1.390 0.000 1 193 37 37 LYS HD2 H 1.610 0.000 1 194 37 37 LYS HD3 H 1.610 0.000 1 195 37 37 LYS HE2 H 2.929 0.000 1 196 37 37 LYS HE3 H 2.929 0.000 1 197 38 38 GLN H H 8.175 0.000 1 198 38 38 GLN HA H 4.071 0.000 1 199 38 38 GLN HB2 H 1.823 0.000 2 200 38 38 GLN HB3 H 1.965 0.000 2 201 38 38 GLN HG2 H 2.197 0.000 1 stop_ save_