data_27611 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Novel antimicrobial peptides from the Arctic polychaeta Nicomache minor share structural similarities with amphibian host-defense peptides ; _BMRB_accession_number 27611 _BMRB_flat_file_name bmr27611.str _Entry_type original _Submission_date 2018-09-14 _Accession_date 2018-09-14 _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 Panteleev Pavel . . 2 Tsarev Andrey . . 3 Bolosov Ilia . . 4 Paramonov Alexander . . 5 Marggraf Mariana . . 6 Sychev Sergey . . 7 Shenkarev Zakhar . . 8 Ovchinnikova Tatiana . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 167 "13C chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-09 original BMRB . stop_ _Original_release_date 2018-09-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Novel Antimicrobial Peptides from the Arctic Polychaeta ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30360541 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Panteleev Pavel V. . 2 Tsarev Andrey V. . 3 Bolosov Ilia A. . 4 Paramonov Alexander S. . 5 Marggraf Mariana B. . 6 Sychev Sergey V. . 7 Shenkarev Zakhar O. . 8 Ovchinnikova Tatiana V. . stop_ _Journal_abbreviation 'Mar. Drugs' _Journal_name_full 'Marine drugs' _Journal_volume 16 _Journal_issue 11 _Journal_ISSN 1660-3397 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E401 _Page_last E401 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Nicomacin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nicomacin $Nicomacin stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nicomacin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nicomacin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; GFWSSVWDGAKNVGTAIIKN AKVCVYAVCVSHK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PHE 3 TRP 4 SER 5 SER 6 VAL 7 TRP 8 ASP 9 GLY 10 ALA 11 LYS 12 ASN 13 VAL 14 GLY 15 THR 16 ALA 17 ILE 18 ILE 19 LYS 20 ASN 21 ALA 22 LYS 23 VAL 24 CYS 25 VAL 26 TYR 27 ALA 28 VAL 29 CYS 30 VAL 31 SER 32 HIS 33 LYS 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 $Nicomacin 'E. coli' 562 Bacteria . Escherichia coli 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 $Nicomacin 'recombinant technology' . Escherichia coli . pGEM-T 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 $Nicomacin 0.4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_1H-13C_HSQC_3 _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' 20 . mM pH 4.0 . pH pressure 1 . atm temperature 303 . K 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 TMS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.2514495 water H 1 protons ppm 4.7 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_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Nicomacin _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 2 2 PHE H H 8.446 0.01 1 2 2 2 PHE HA H 4.807 0.01 1 3 2 2 PHE HB2 H 3.091 0.01 2 4 2 2 PHE HB3 H 3.091 0.01 2 5 2 2 PHE CB C 39.849 0.1 1 6 3 3 TRP H H 8.083 0.01 1 7 3 3 TRP HA H 4.582 0.01 1 8 3 3 TRP HB2 H 3.208 0.01 2 9 3 3 TRP HB3 H 3.147 0.01 2 10 3 3 TRP HE1 H 10.053 0.01 1 11 3 3 TRP CB C 27.004 0.1 1 12 3 3 TRP CD1 C 124.700 0.1 1 13 4 4 SER H H 7.803 0.01 1 14 4 4 SER HA H 4.299 0.01 1 15 4 4 SER HB2 H 3.724 0.01 2 16 4 4 SER HB3 H 3.603 0.01 2 17 4 4 SER CA C 52.832 0.1 1 18 4 4 SER CB C 61.280 0.1 1 19 5 5 SER H H 8.171 0.01 1 20 5 5 SER HA H 4.319 0.01 1 21 5 5 SER HB2 H 3.810 0.01 2 22 5 5 SER HB3 H 3.746 0.01 2 23 5 5 SER CB C 61.108 0.1 1 24 6 6 VAL H H 7.870 0.01 1 25 6 6 VAL HA H 4.030 0.01 1 26 6 6 VAL HB H 1.926 0.01 1 27 6 6 VAL HG1 H 0.744 0.01 2 28 6 6 VAL HG2 H 0.755 0.01 2 29 6 6 VAL CA C 59.999 0.1 1 30 6 6 VAL CB C 29.856 0.1 1 31 6 6 VAL CG1 C 18.200 0.1 1 32 6 6 VAL CG2 C 17.599 0.1 1 33 7 7 TRP H H 8.042 0.01 1 34 7 7 TRP HA H 4.652 0.01 1 35 7 7 TRP HB2 H 3.245 0.01 2 36 7 7 TRP HB3 H 3.137 0.01 2 37 7 7 TRP HD1 H 7.172 0.01 1 38 7 7 TRP HE1 H 10.075 0.01 1 39 7 7 TRP CB C 26.884 0.1 1 40 7 7 TRP CD1 C 124.637 0.1 1 41 8 8 ASP H H 8.264 0.01 1 42 8 8 ASP HA H 4.674 0.01 1 43 8 8 ASP HB2 H 2.768 0.01 2 44 8 8 ASP HB3 H 2.648 0.01 2 45 8 8 ASP CB C 36.127 0.1 1 46 9 9 GLY H H 7.341 0.01 1 47 9 9 GLY HA2 H 3.619 0.01 2 48 9 9 GLY HA3 H 3.619 0.01 2 49 9 9 GLY CA C 61.276 0.1 1 50 10 10 ALA H H 7.905 0.01 1 51 10 10 ALA HA H 4.221 0.01 1 52 10 10 ALA HB H 1.343 0.01 1 53 10 10 ALA CB C 16.470 0.1 1 54 11 11 LYS H H 8.062 0.01 1 55 11 11 LYS HA H 4.224 0.01 1 56 11 11 LYS HB2 H 1.758 0.01 2 57 11 11 LYS HB3 H 1.684 0.01 2 58 11 11 LYS HG2 H 1.356 0.01 2 59 11 11 LYS HG3 H 1.356 0.01 2 60 11 11 LYS HD2 H 1.594 0.01 2 61 11 11 LYS HD3 H 1.594 0.01 2 62 11 11 LYS HE2 H 2.904 0.01 2 63 11 11 LYS HE3 H 2.904 0.01 2 64 11 11 LYS CA C 49.959 0.1 1 65 11 11 LYS CB C 30.290 0.1 1 66 11 11 LYS CG C 22.154 0.1 1 67 11 11 LYS CD C 26.346 0.1 1 68 11 11 LYS CE C 39.469 0.1 1 69 12 12 ASN H H 8.046 0.01 1 70 12 12 ASN HA H 4.501 0.01 1 71 12 12 ASN HB2 H 2.587 0.01 2 72 12 12 ASN HB3 H 2.587 0.01 2 73 12 12 ASN CA C 55.908 0.1 1 74 12 12 ASN CB C 37.231 0.1 1 75 13 13 VAL H H 7.990 0.01 1 76 13 13 VAL HA H 4.104 0.01 1 77 13 13 VAL HB H 2.081 0.01 1 78 13 13 VAL HG1 H 0.876 0.01 2 79 13 13 VAL HG2 H 0.876 0.01 2 80 13 13 VAL CB C 30.036 0.1 1 81 13 13 VAL CG1 C 18.418 0.1 1 82 13 13 VAL CG2 C 17.613 0.1 1 83 14 14 GLY H H 8.374 0.01 1 84 14 14 GLY HA2 H 3.950 0.01 2 85 14 14 GLY HA3 H 3.950 0.01 2 86 14 14 GLY CA C 42.756 0.1 1 87 15 15 THR H H 7.938 0.01 1 88 15 15 THR HA H 4.258 0.01 1 89 15 15 THR HB H 4.171 0.01 1 90 15 15 THR HG2 H 1.150 0.01 1 91 15 15 THR CA C 59.203 0.1 1 92 15 15 THR CB C 59.348 0.1 1 93 15 15 THR CG2 C 18.909 0.1 1 94 16 16 ALA H H 8.198 0.01 1 95 16 16 ALA HA H 4.292 0.01 1 96 16 16 ALA HB H 1.325 0.01 1 97 16 16 ALA CB C 16.541 0.1 1 98 17 17 ILE H H 7.993 0.01 1 99 17 17 ILE HA H 4.058 0.01 1 100 17 17 ILE HB H 1.778 0.01 1 101 17 17 ILE HG12 H 1.422 0.01 2 102 17 17 ILE HG13 H 1.131 0.01 2 103 17 17 ILE HG2 H 0.809 0.01 1 104 17 17 ILE HD1 H 0.846 0.01 1 105 17 17 ILE CA C 59.647 0.1 1 106 17 17 ILE CB C 35.804 0.1 1 107 17 17 ILE CG1 C 24.650 0.1 1 108 17 17 ILE CG2 C 17.685 0.1 1 109 17 17 ILE CD1 C 14.808 0.1 1 110 18 18 ILE H H 8.101 0.01 1 111 18 18 ILE HA H 4.097 0.01 1 112 18 18 ILE HB H 1.792 0.01 1 113 18 18 ILE HG12 H 1.423 0.01 2 114 18 18 ILE HG13 H 1.132 0.01 2 115 18 18 ILE HG2 H 0.831 0.01 1 116 18 18 ILE HD1 H 0.786 0.01 1 117 18 18 ILE CA C 58.314 0.1 1 118 18 18 ILE CB C 35.802 0.1 1 119 18 18 ILE CG1 C 24.601 0.1 1 120 18 18 ILE CD1 C 9.954 0.1 1 121 19 19 LYS H H 8.335 0.01 1 122 19 19 LYS HA H 4.236 0.01 1 123 19 19 LYS HB2 H 1.754 0.01 2 124 19 19 LYS HB3 H 1.696 0.01 2 125 19 19 LYS HG2 H 1.407 0.01 2 126 19 19 LYS HG3 H 1.312 0.01 2 127 19 19 LYS HD2 H 1.627 0.01 2 128 19 19 LYS HD3 H 1.627 0.01 2 129 19 19 LYS HE2 H 2.928 0.01 2 130 19 19 LYS HE3 H 2.928 0.01 2 131 19 19 LYS CB C 30.359 0.1 1 132 19 19 LYS CG C 22.152 0.1 1 133 19 19 LYS CD C 26.448 0.1 1 134 19 19 LYS CE C 39.454 0.1 1 135 20 20 ASN H H 8.307 0.01 1 136 20 20 ASN HA H 4.610 0.01 1 137 20 20 ASN HB2 H 2.793 0.01 2 138 20 20 ASN HB3 H 2.723 0.01 2 139 20 20 ASN CB C 36.127 0.1 1 140 21 21 ALA H H 8.151 0.01 1 141 21 21 ALA HA H 4.236 0.01 1 142 21 21 ALA HB H 1.346 0.01 1 143 21 21 ALA CB C 16.727 0.1 1 144 22 22 LYS H H 8.198 0.01 1 145 22 22 LYS HA H 4.291 0.01 1 146 22 22 LYS HB2 H 1.779 0.01 2 147 22 22 LYS HB3 H 1.712 0.01 2 148 22 22 LYS HG2 H 1.371 0.01 2 149 22 22 LYS HG3 H 1.371 0.01 2 150 22 22 LYS HD2 H 1.632 0.01 2 151 22 22 LYS HD3 H 1.632 0.01 2 152 22 22 LYS HE2 H 2.957 0.01 2 153 22 22 LYS HE3 H 2.957 0.01 2 154 22 22 LYS CB C 30.297 0.1 1 155 22 22 LYS CG C 22.187 0.1 1 156 22 22 LYS CD C 26.401 0.1 1 157 22 22 LYS CE C 39.495 0.1 1 158 23 23 VAL H H 8.090 0.01 1 159 23 23 VAL HA H 4.143 0.01 1 160 23 23 VAL HB H 2.016 0.01 1 161 23 23 VAL HG1 H 0.851 0.01 2 162 23 23 VAL HG2 H 0.851 0.01 2 163 23 23 VAL CA C 59.471 0.1 1 164 23 23 VAL CB C 30.432 0.1 1 165 23 23 VAL CG1 C 18.416 0.1 1 166 23 23 VAL CG2 C 17.605 0.1 1 167 24 24 CYS H H 8.409 0.01 1 168 24 24 CYS HA H 4.528 0.01 1 169 24 24 CYS HB2 H 2.894 0.01 2 170 24 24 CYS HB3 H 2.894 0.01 2 171 24 24 CYS CB C 37.130 0.1 1 172 25 25 VAL H H 8.083 0.01 1 173 25 25 VAL HA H 4.063 0.01 1 174 25 25 VAL HB H 1.979 0.01 1 175 25 25 VAL HG1 H 0.671 0.01 2 176 25 25 VAL HG2 H 0.586 0.01 2 177 25 25 VAL CA C 58.495 0.1 1 178 25 25 VAL CB C 29.304 0.1 1 179 25 25 VAL CG1 C 18.336 0.1 1 180 25 25 VAL CG2 C 16.727 0.1 1 181 26 26 TYR H H 7.711 0.01 1 182 26 26 TYR HA H 4.553 0.01 1 183 26 26 TYR HB2 H 3.298 0.01 2 184 26 26 TYR HB3 H 2.863 0.01 2 185 26 26 TYR HD1 H 7.096 0.01 1 186 26 26 TYR HD2 H 7.096 0.01 1 187 26 26 TYR HE1 H 6.818 0.01 1 188 26 26 TYR HE2 H 6.818 0.01 1 189 26 26 TYR CB C 36.218 0.1 1 190 26 26 TYR CD1 C 119.396 0.1 1 191 26 26 TYR CE1 C 115.738 0.1 1 192 27 27 ALA H H 8.283 0.01 1 193 27 27 ALA HA H 4.119 0.01 1 194 27 27 ALA HB H 1.421 0.01 1 195 27 27 ALA CA C 55.188 0.1 1 196 27 27 ALA CB C 16.139 0.1 1 197 28 28 VAL H H 7.651 0.01 1 198 28 28 VAL HA H 4.090 0.01 1 199 28 28 VAL HB H 2.058 0.01 1 200 28 28 VAL HG1 H 0.908 0.01 2 201 28 28 VAL HG2 H 0.886 0.01 2 202 28 28 VAL CA C 59.773 0.1 1 203 28 28 VAL CB C 30.160 0.1 1 204 28 28 VAL CG1 C 18.041 0.1 1 205 28 28 VAL CG2 C 18.446 0.1 1 206 29 29 CYS H H 8.503 0.01 1 207 29 29 CYS HA H 4.812 0.01 1 208 29 29 CYS HB2 H 3.147 0.01 2 209 29 29 CYS HB3 H 3.022 0.01 2 210 29 29 CYS CB C 40.229 0.1 1 211 30 30 VAL H H 7.994 0.01 1 212 30 30 VAL HA H 4.066 0.01 1 213 30 30 VAL HB H 2.001 0.01 1 214 30 30 VAL HG1 H 0.871 0.01 2 215 30 30 VAL HG2 H 0.852 0.01 2 216 30 30 VAL CB C 30.230 0.1 1 217 30 30 VAL CG1 C 17.956 0.1 1 218 30 30 VAL CG2 C 18.284 0.1 1 219 31 31 SER H H 8.340 0.01 1 220 31 31 SER HA H 4.425 0.01 1 221 31 31 SER HB2 H 3.779 0.01 2 222 31 31 SER HB3 H 3.779 0.01 2 223 31 31 SER CB C 61.231 0.1 1 224 32 32 HIS H H 8.288 0.01 1 225 32 32 HIS HA H 4.683 0.01 1 226 32 32 HIS HB2 H 3.231 0.01 2 227 32 32 HIS HB3 H 3.173 0.01 2 228 32 32 HIS HD2 H 7.260 0.01 1 229 32 32 HIS HE1 H 8.535 0.01 1 230 32 32 HIS CD2 C 128.756 0.1 1 231 32 32 HIS CE1 C 133.802 0.1 1 232 33 33 LYS H H 8.184 0.01 1 233 33 33 LYS HA H 4.118 0.01 1 234 33 33 LYS HB2 H 1.789 0.01 2 235 33 33 LYS HB3 H 1.680 0.01 2 236 33 33 LYS HG2 H 1.369 0.01 2 237 33 33 LYS HG3 H 1.369 0.01 2 238 33 33 LYS HD2 H 1.645 0.01 2 239 33 33 LYS HD3 H 1.645 0.01 2 240 33 33 LYS HE2 H 2.947 0.01 2 241 33 33 LYS HE3 H 2.947 0.01 2 242 33 33 LYS CA C 55.255 0.1 1 243 33 33 LYS CB C 30.638 0.1 1 244 33 33 LYS CG C 22.175 0.1 1 245 33 33 LYS CD C 26.398 0.1 1 246 33 33 LYS CE C 39.505 0.1 1 stop_ save_