data_30215 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ocellatin-LB2 ; _BMRB_accession_number 30215 _BMRB_flat_file_name bmr30215.str _Entry_type original _Submission_date 2016-12-18 _Accession_date 2016-12-18 _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 Gusmao K. A.G. . 2 'dos Santos' D. M. . 3 Santos V. M. . 4 Pilo-Veloso D. . . 5 'de Lima' M. E. . 6 Resende J. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 111 "13C chemical shifts" 68 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-24 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30211 'Ocellatin LB1' 30212 'Ocellatin LB2' 30213 'Ocellatin F1' 30214 'Ocellatin LB1' 30216 'Ocellatin K1 (26)' 30217 'Ocellatin LB1' 30218 'Ocellatin LB2' 30219 'Ocellatin F1' stop_ _Original_release_date 2017-02-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ocellatin-LB2 ; _Citation_status 'in preparation' _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 Gusmao K. A.G. . 2 'dos Santos' D. M. . 3 Santos V. M. . 4 Pilo-Veloso D. . . 5 'de Lima' M. E. . 6 Resende J. M. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ocellatin-K1 _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 entity_1 _Molecular_mass 2309.751 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; GVVDILKGAAKDIAGHLASK VMNX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 VAL 4 ASP 5 ILE 6 LEU 7 LYS 8 GLY 9 ALA 10 ALA 11 LYS 12 ASP 13 ILE 14 ALA 15 GLY 16 HIS 17 LEU 18 ALA 19 SER 20 LYS 21 VAL 22 MET 23 ASN 24 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ 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 "Knudsen's thin-toed frog" 326593 Eukaryota Metazoa Leptodactylus knudseni 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 '2.0 mM Ocellatin-LB2, 100 mM d-38 DPC, 5 % 99.75% D2O, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 5 % '[U-99.75 2H]' DPC 100 mM [D-38] $entity_1 2.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure calculation' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 pH 4 . pH pressure 1 . atm temperature 293.15 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 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 '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '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 4.097 . . 2 1 1 GLY HA3 H 3.975 . . 3 1 1 GLY CA C 42.746 . . 4 2 2 VAL H H 9.501 . . 5 2 2 VAL HA H 3.661 . . 6 2 2 VAL HB H 2.152 . . 7 2 2 VAL HG1 H 1.098 . . 8 2 2 VAL HG2 H 0.964 . . 9 2 2 VAL CA C 66.075 . . 10 2 2 VAL CB C 31.243 . . 11 2 2 VAL CG1 C 22.200 . . 12 2 2 VAL CG2 C 21.349 . . 13 3 3 VAL H H 8.891 . . 14 3 3 VAL HA H 3.527 . . 15 3 3 VAL HB H 2.093 . . 16 3 3 VAL HG1 H 1.066 . . 17 3 3 VAL HG2 H 0.959 . . 18 3 3 VAL CA C 67.043 . . 19 3 3 VAL CB C 30.273 . . 20 3 3 VAL CG1 C 23.400 . . 21 3 3 VAL CG2 C 20.443 . . 22 3 3 VAL N N 119.598 . . 23 4 4 ASP H H 7.682 . . 24 4 4 ASP HA H 4.320 . . 25 4 4 ASP HB2 H 2.754 . . 26 4 4 ASP HB3 H 2.694 . . 27 4 4 ASP CA C 56.939 . . 28 4 4 ASP CB C 40.059 . . 29 4 4 ASP N N 118.205 . . 30 5 5 ILE H H 7.801 . . 31 5 5 ILE HA H 3.828 . . 32 5 5 ILE HB H 2.061 . . 33 5 5 ILE HG12 H 1.733 . . 34 5 5 ILE HG13 H 1.238 . . 35 5 5 ILE HG2 H 0.909 . . 36 5 5 ILE HD1 H 0.846 . . 37 5 5 ILE CA C 63.631 . . 38 5 5 ILE CB C 37.118 . . 39 5 5 ILE CG1 C 25.864 . . 40 5 5 ILE CG2 C 16.960 . . 41 5 5 ILE CD1 C 12.402 . . 42 5 5 ILE N N 121.420 . . 43 6 6 LEU H H 8.311 . . 44 6 6 LEU HA H 4.019 . . 45 6 6 LEU HB2 H 1.962 . . 46 6 6 LEU HB3 H 1.465 . . 47 6 6 LEU HG H 1.925 . . 48 6 6 LEU HD1 H 0.910 . . 49 6 6 LEU HD2 H 0.815 . . 50 6 6 LEU CA C 57.435 . . 51 6 6 LEU CB C 41.107 . . 52 6 6 LEU CG C 25.984 . . 53 6 6 LEU CD1 C 24.932 . . 54 6 6 LEU CD2 C 22.571 . . 55 6 6 LEU N N 120.319 . . 56 7 7 LYS H H 8.664 . . 57 7 7 LYS HA H 3.845 . . 58 7 7 LYS HB2 H 1.944 . . 59 7 7 LYS HB3 H 1.869 . . 60 7 7 LYS HG2 H 1.480 . . 61 7 7 LYS HG3 H 1.277 . . 62 7 7 LYS HD2 H 1.724 . . 63 7 7 LYS HE2 H 2.836 . . 64 7 7 LYS HE3 H 2.804 . . 65 7 7 LYS CA C 60.084 . . 66 7 7 LYS CB C 32.105 . . 67 7 7 LYS CD C 28.767 . . 68 7 7 LYS CE C 41.258 . . 69 7 7 LYS N N 118.007 . . 70 8 8 GLY H H 8.013 . . 71 8 8 GLY HA2 H 3.924 . . 72 8 8 GLY HA3 H 3.842 . . 73 8 8 GLY CA C 46.435 . . 74 9 9 ALA H H 8.343 . . 75 9 9 ALA HA H 4.236 . . 76 9 9 ALA HB H 1.497 . . 77 9 9 ALA CA C 54.063 . . 78 9 9 ALA CB C 17.770 . . 79 10 10 ALA H H 8.451 . . 80 10 10 ALA HA H 3.931 . . 81 10 10 ALA HB H 1.501 . . 82 10 10 ALA CA C 54.913 . . 83 10 10 ALA CB C 17.539 . . 84 10 10 ALA N N 119.817 . . 85 11 11 LYS H H 8.115 . . 86 11 11 LYS HA H 3.901 . . 87 11 11 LYS HB2 H 1.955 . . 88 11 11 LYS HG2 H 1.642 . . 89 11 11 LYS HG3 H 1.418 . . 90 11 11 LYS HD2 H 1.725 . . 91 11 11 LYS HE2 H 2.927 . . 92 11 11 LYS CA C 59.397 . . 93 11 11 LYS CB C 31.428 . . 94 11 11 LYS CG C 25.067 . . 95 11 11 LYS CD C 29.416 . . 96 11 11 LYS CE C 41.313 . . 97 11 11 LYS N N 118.049 . . 98 12 12 ASP H H 8.076 . . 99 12 12 ASP HA H 4.496 . . 100 12 12 ASP HB2 H 3.035 . . 101 12 12 ASP HB3 H 2.861 . . 102 12 12 ASP CA C 55.522 . . 103 12 12 ASP CB C 38.059 . . 104 12 12 ASP N N 119.805 . . 105 13 13 ILE H H 8.548 . . 106 13 13 ILE HA H 3.698 . . 107 13 13 ILE HB H 1.962 . . 108 13 13 ILE HG12 H 1.844 . . 109 13 13 ILE HG2 H 0.907 . . 110 13 13 ILE HD1 H 0.823 . . 111 13 13 ILE CA C 64.734 . . 112 13 13 ILE CB C 37.547 . . 113 13 13 ILE CG1 C 26.267 . . 114 13 13 ILE CG2 C 16.960 . . 115 13 13 ILE CD1 C 13.006 . . 116 14 14 ALA H H 8.582 . . 117 14 14 ALA HA H 3.974 . . 118 14 14 ALA HB H 1.514 . . 119 14 14 ALA CA C 54.920 . . 120 14 14 ALA CB C 18.011 . . 121 14 14 ALA N N 122.018 . . 122 15 15 GLY H H 8.278 . . 123 15 15 GLY HA2 H 4.022 . . 124 15 15 GLY HA3 H 3.849 . . 125 15 15 GLY CA C 46.411 . . 126 16 16 HIS H H 7.944 . . 127 16 16 HIS HA H 4.536 . . 128 16 16 HIS HB2 H 3.314 . . 129 16 16 HIS HD2 H 7.244 . . 130 16 16 HIS CA C 57.550 . . 131 16 16 HIS CB C 28.047 . . 132 16 16 HIS N N 118.999 . . 133 17 17 LEU H H 8.264 . . 134 17 17 LEU HA H 4.150 . . 135 17 17 LEU HB2 H 1.845 . . 136 17 17 LEU HB3 H 1.575 . . 137 17 17 LEU HD1 H 0.884 . . 138 17 17 LEU HD2 H 0.868 . . 139 17 17 LEU CA C 56.428 . . 140 17 17 LEU CB C 41.530 . . 141 17 17 LEU CD1 C 24.927 . . 142 17 17 LEU CD2 C 22.874 . . 143 17 17 LEU N N 119.408 . . 144 18 18 ALA H H 8.376 . . 145 18 18 ALA HA H 4.030 . . 146 18 18 ALA HB H 1.490 . . 147 18 18 ALA CA C 54.239 . . 148 18 18 ALA CB C 18.027 . . 149 18 18 ALA N N 120.854 . . 150 19 19 SER H H 7.946 . . 151 19 19 SER HA H 4.208 . . 152 19 19 SER HB2 H 3.942 . . 153 19 19 SER HB3 H 3.925 . . 154 19 19 SER CA C 60.030 . . 155 19 19 SER CB C 62.419 . . 156 19 19 SER N N 111.882 . . 157 20 20 LYS H H 7.840 . . 158 20 20 LYS HA H 4.220 . . 159 20 20 LYS HB2 H 1.915 . . 160 20 20 LYS HG2 H 1.455 . . 161 20 20 LYS HD2 H 1.671 . . 162 20 20 LYS HE2 H 2.918 . . 163 20 20 LYS CA C 56.878 . . 164 20 20 LYS CB C 31.941 . . 165 20 20 LYS CG C 24.094 . . 166 20 20 LYS CD C 28.155 . . 167 20 20 LYS CE C 41.313 . . 168 20 20 LYS N N 120.580 . . 169 21 21 VAL H H 7.861 . . 170 21 21 VAL HA H 3.934 . . 171 21 21 VAL HB H 2.138 . . 172 21 21 VAL HG1 H 0.990 . . 173 21 21 VAL HG2 H 0.929 . . 174 21 21 VAL CA C 63.427 . . 175 21 21 VAL CB C 31.752 . . 176 21 21 VAL CG1 C 21.115 . . 177 21 21 VAL CG2 C 20.931 . . 178 21 21 VAL N N 116.385 . . 179 22 22 MET H H 8.137 . . 180 22 22 MET HA H 4.365 . . 181 22 22 MET HB2 H 2.639 . . 182 22 22 MET HB3 H 2.543 . . 183 22 22 MET HG2 H 2.108 . . 184 22 22 MET HG3 H 2.028 . . 185 22 22 MET CA C 55.671 . . 186 22 22 MET CB C 31.662 . . 187 22 22 MET CG C 32.031 . . 188 23 23 ASN H H 8.119 . . 189 23 23 ASN HA H 4.642 . . 190 23 23 ASN HB2 H 2.820 . . 191 23 23 ASN HB3 H 2.769 . . 192 23 23 ASN HD21 H 7.619 . . 193 23 23 ASN HD22 H 6.934 . . 194 23 23 ASN CB C 38.569 . . 195 23 23 ASN N N 117.168 . . 196 23 23 ASN ND2 N 113.011 . . stop_ save_