data_30214 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ocellatin-LB1, solution structure in DPC micelle by NMR spectroscopy ; _BMRB_accession_number 30214 _BMRB_flat_file_name bmr30214.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" 107 "13C chemical shifts" 68 "15N chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-24 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30211 'Ocellatin LB1' 30212 'Ocellatin LB2' 30213 'Ocellatin F1' 30215 Ocellatin-LB2 30216 'Ocellatin K1 (26)' 30217 'Ocellatin LB1' 30218 'Ocellatin LB2' 30219 'Ocellatin F1' stop_ _Original_release_date 2017-03-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ocellatin-LB1 ; _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. . 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-LB1 _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 2195.648 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; GVVDILKGAAKDIAGHLASK VMX ; 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 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 'frogs and toads' 326590 Eukaryota Metazoa Leptodactylus labyrinthicus 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 '1.5 mM Ocellatin-LB1, 400 mM d38 DPC, 5 % 99.75% D2O, trifluoroethanol/water.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 5 % '[U-99.75 2H]' DPC 400 mM d38 $entity_1 1.5 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 2.27 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 273.15 . 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 4.089 . . 2 1 1 GLY HA3 H 3.973 . . 3 1 1 GLY CA C 43.462 . . 4 2 2 VAL H H 9.496 . . 5 2 2 VAL HA H 3.653 . . 6 2 2 VAL HB H 2.151 . . 7 2 2 VAL HG1 H 1.104 . . 8 2 2 VAL HG2 H 0.962 . . 9 2 2 VAL CA C 66.777 . . 10 2 2 VAL CB C 31.960 . . 11 2 2 VAL CG1 C 22.916 . . 12 2 2 VAL CG2 C 21.787 . . 13 2 2 VAL N N 122.385 . . 14 3 3 VAL H H 8.890 . . 15 3 3 VAL HA H 3.523 . . 16 3 3 VAL HB H 2.095 . . 17 3 3 VAL HG1 H 1.070 . . 18 3 3 VAL HG2 H 0.953 . . 19 3 3 VAL CA C 67.765 . . 20 3 3 VAL CB C 31.020 . . 21 3 3 VAL CG1 C 23.861 . . 22 3 3 VAL CG2 C 21.855 . . 23 3 3 VAL N N 119.613 . . 24 4 4 ASP H H 7.695 . . 25 4 4 ASP HA H 4.320 . . 26 4 4 ASP HB2 H 2.770 . . 27 4 4 ASP HB3 H 2.707 . . 28 4 4 ASP CA C 57.528 . . 29 4 4 ASP CB C 40.775 . . 30 4 4 ASP N N 118.222 . . 31 5 5 ILE H H 7.803 . . 32 5 5 ILE HA H 3.824 . . 33 5 5 ILE HB H 2.062 . . 34 5 5 ILE HG12 H 1.738 . . 35 5 5 ILE HG13 H 1.246 . . 36 5 5 ILE HG2 H 0.912 . . 37 5 5 ILE HD1 H 0.845 . . 38 5 5 ILE CA C 64.407 . . 39 5 5 ILE CB C 37.787 . . 40 5 5 ILE CG1 C 26.583 . . 41 5 5 ILE CG2 C 17.702 . . 42 5 5 ILE CD1 C 13.207 . . 43 5 5 ILE N N 121.484 . . 44 6 6 LEU H H 8.312 . . 45 6 6 LEU HA H 4.015 . . 46 6 6 LEU HB2 H 1.970 . . 47 6 6 LEU HB3 H 1.463 . . 48 6 6 LEU HG H 1.933 . . 49 6 6 LEU HD1 H 0.856 . . 50 6 6 LEU HD2 H 0.817 . . 51 6 6 LEU CA C 58.150 . . 52 6 6 LEU CB C 41.754 . . 53 6 6 LEU CG C 26.765 . . 54 6 6 LEU CD1 C 26.079 . . 55 6 6 LEU CD2 C 23.169 . . 56 6 6 LEU N N 120.411 . . 57 7 7 LYS H H 8.666 . . 58 7 7 LYS HA H 3.844 . . 59 7 7 LYS HB2 H 1.945 . . 60 7 7 LYS HB3 H 1.873 . . 61 7 7 LYS HG2 H 1.646 . . 62 7 7 LYS HG3 H 1.424 . . 63 7 7 LYS HD2 H 1.728 . . 64 7 7 LYS HD3 H 1.669 . . 65 7 7 LYS HE2 H 2.921 . . 66 7 7 LYS HE3 H 2.755 . . 67 7 7 LYS CA C 60.795 . . 68 7 7 LYS CB C 32.818 . . 69 7 7 LYS CG C 25.825 . . 70 7 7 LYS CD C 29.796 . . 71 7 7 LYS CE C 42.062 . . 72 7 7 LYS N N 118.141 . . 73 8 8 GLY H H 8.016 . . 74 8 8 GLY HA2 H 3.920 . . 75 8 8 GLY HA3 H 3.837 . . 76 8 8 GLY CA C 47.085 . . 77 8 8 GLY N N 106.133 . . 78 9 9 ALA H H 8.377 . . 79 9 9 ALA HA H 4.212 . . 80 9 9 ALA HB H 1.503 . . 81 9 9 ALA CA C 54.809 . . 82 9 9 ALA CB C 18.523 . . 83 9 9 ALA N N 124.634 . . 84 10 10 ALA H H 8.461 . . 85 10 10 ALA HA H 3.924 . . 86 10 10 ALA HB H 1.510 . . 87 10 10 ALA CA C 55.687 . . 88 10 10 ALA CB C 18.523 . . 89 10 10 ALA N N 120.004 . . 90 11 11 LYS H H 8.126 . . 91 11 11 LYS HA H 3.908 . . 92 11 11 LYS HB2 H 1.956 . . 93 11 11 LYS HG2 H 1.649 . . 94 11 11 LYS HG3 H 1.420 . . 95 11 11 LYS HD2 H 1.721 . . 96 11 11 LYS HE2 H 2.921 . . 97 11 11 LYS CA C 60.101 . . 98 11 11 LYS CB C 32.200 . . 99 11 11 LYS CG C 25.835 . . 100 11 11 LYS CD C 29.964 . . 101 11 11 LYS CE C 42.062 . . 102 11 11 LYS N N 117.122 . . 103 12 12 ASP H H 8.081 . . 104 12 12 ASP HA H 4.500 . . 105 12 12 ASP HB2 H 3.070 . . 106 12 12 ASP HB3 H 2.894 . . 107 12 12 ASP CA C 56.088 . . 108 12 12 ASP CB C 38.480 . . 109 12 12 ASP N N 119.655 . . 110 13 13 ILE H H 8.559 . . 111 13 13 ILE HA H 3.691 . . 112 13 13 ILE HB H 1.971 . . 113 13 13 ILE HG12 H 1.851 . . 114 13 13 ILE HG13 H 1.055 . . 115 13 13 ILE HG2 H 0.908 . . 116 13 13 ILE HD1 H 0.815 . . 117 13 13 ILE CA C 65.468 . . 118 13 13 ILE CB C 38.327 . . 119 13 13 ILE CG1 C 24.072 . . 120 13 13 ILE CG2 C 17.702 . . 121 13 13 ILE CD1 C 13.749 . . 122 13 13 ILE N N 120.680 . . 123 14 14 ALA H H 8.582 . . 124 14 14 ALA HA H 3.973 . . 125 14 14 ALA HB H 1.524 . . 126 14 14 ALA CA C 55.731 . . 127 14 14 ALA CB C 18.472 . . 128 14 14 ALA N N 121.968 . . 129 15 15 GLY H H 8.274 . . 130 15 15 GLY HA2 H 4.017 . . 131 15 15 GLY HA3 H 3.850 . . 132 15 15 GLY CA C 47.074 . . 133 15 15 GLY N N 104.022 . . 134 16 16 HIS H H 7.925 . . 135 16 16 HIS HA H 4.537 . . 136 16 16 HIS HB2 H 3.307 . . 137 16 16 HIS HB3 H 2.825 . . 138 16 16 HIS HD2 H 7.263 . . 139 16 16 HIS CA C 58.425 . . 140 16 16 HIS CB C 28.800 . . 141 16 16 HIS N N 118.795 . . 142 17 17 LEU H H 8.258 . . 143 17 17 LEU HA H 4.167 . . 144 17 17 LEU HB2 H 1.837 . . 145 17 17 LEU HB3 H 1.583 . . 146 17 17 LEU HD1 H 0.880 . . 147 17 17 LEU HD2 H 0.863 . . 148 17 17 LEU CA C 57.077 . . 149 17 17 LEU CB C 42.417 . . 150 17 17 LEU CD1 C 25.827 . . 151 17 17 LEU CD2 C 26.079 . . 152 17 17 LEU N N 119.351 . . 153 18 18 ALA H H 8.383 . . 154 18 18 ALA HA H 4.017 . . 155 18 18 ALA HB H 1.498 . . 156 18 18 ALA CA C 55.102 . . 157 18 18 ALA CB C 18.523 . . 158 18 18 ALA N N 121.147 . . 159 19 19 SER H H 7.967 . . 160 19 19 SER HA H 4.210 . . 161 19 19 SER HB2 H 3.931 . . 162 19 19 SER CA C 60.731 . . 163 19 19 SER CB C 63.054 . . 164 19 19 SER N N 111.862 . . 165 20 20 LYS H H 7.812 . . 166 20 20 LYS HA H 4.232 . . 167 20 20 LYS HB2 H 1.921 . . 168 20 20 LYS HG2 H 1.458 . . 169 20 20 LYS HD2 H 1.675 . . 170 20 20 LYS HE2 H 2.920 . . 171 20 20 LYS CA C 57.367 . . 172 20 20 LYS CB C 32.745 . . 173 20 20 LYS CG C 24.837 . . 174 20 20 LYS CD C 28.822 . . 175 20 20 LYS CE C 42.113 . . 176 20 20 LYS N N 120.730 . . 177 21 21 VAL H H 7.858 . . 178 21 21 VAL HA H 3.953 . . 179 21 21 VAL HB H 2.131 . . 180 21 21 VAL HG1 H 0.988 . . 181 21 21 VAL HG2 H 0.944 . . 182 21 21 VAL CA C 64.044 . . 183 21 21 VAL CB C 32.484 . . 184 21 21 VAL CG1 C 21.844 . . 185 21 21 VAL CG2 C 21.844 . . 186 21 21 VAL N N 115.791 . . 187 22 22 MET H H 7.997 . . 188 22 22 MET HA H 4.381 . . 189 22 22 MET HB2 H 2.144 . . 190 22 22 MET HB3 H 2.037 . . 191 22 22 MET HG2 H 2.641 . . 192 22 22 MET HG3 H 2.538 . . 193 22 22 MET CA C 55.721 . . 194 22 22 MET CB C 33.148 . . 195 22 22 MET CG C 32.565 . . 196 22 22 MET N N 118.135 . . stop_ save_