data_25769 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural elucidation of the frog skin-derived peptide Esculentin-1a[Esc(1-21)NH2] in Lipopolysaccharide and correlation with their function ; _BMRB_accession_number 25769 _BMRB_flat_file_name bmr25769.str _Entry_type original _Submission_date 2015-08-26 _Accession_date 2015-08-26 _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 Ghosh Anirban . . 2 Bhunia Anirban . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-29 original BMRB . stop_ _Original_release_date 2016-02-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure and binding of esculentin-1a (1-21)NH2 and its diastereomer to lipopolysaccharide: Correlation with biological functions ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26724203 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ghosh Anirban . . 2 Bera Swapna . . 3 Shai Yechiel . . 4 Mangoni 'Maria Luisa' . . 5 Bhunia Anirban . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1858 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 800 _Page_last 812 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'frog skin-derived peptide Esculentin-1a[Esc(1-21)NH2]' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2190.757 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIFSKLAGKKIKNLLISGLK G ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 PHE 4 SER 5 LYS 6 LEU 7 ALA 8 GLY 9 LYS 10 LYS 11 ILE 12 LYS 13 ASN 14 LEU 15 LEU 16 ILE 17 SER 18 GLY 19 LEU 20 LYS 21 GLY 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 . . . . . . 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 '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 $entity 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Cyana _Saveframe_category software _Name Cyana _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 4.5 . pH temperature 298 . 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 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 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 entity _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 3.850 0.008 2 2 1 1 GLY HA3 H 3.850 0.008 2 3 2 2 ILE HA H 4.140 -0.035 1 4 2 2 ILE HB H 1.795 0.002 1 5 2 2 ILE HG12 H 1.390 0.008 2 6 2 2 ILE HG13 H 1.390 0.008 2 7 2 2 ILE HD1 H 0.884 -0.035 1 8 3 3 PHE HA H 4.690 0.004 1 9 3 3 PHE HB2 H 3.105 0.001 2 10 3 3 PHE HB3 H 3.105 0.001 2 11 3 3 PHE HD1 H 7.256 0.041 3 12 3 3 PHE HD2 H 7.256 0.041 3 13 3 3 PHE HE1 H 7.402 0.007 3 14 3 3 PHE HE2 H 7.402 0.007 3 15 4 4 SER HA H 4.400 0.003 1 16 4 4 SER HB2 H 3.825 -0.019 2 17 4 4 SER HB3 H 3.825 -0.019 2 18 5 5 LYS HA H 4.290 0.007 1 19 5 5 LYS HB2 H 1.804 0.003 2 20 5 5 LYS HB3 H 1.804 0.003 2 21 5 5 LYS HG2 H 1.412 0.003 2 22 5 5 LYS HG3 H 1.412 0.003 2 23 5 5 LYS HD2 H 1.620 0.001 2 24 5 5 LYS HD3 H 1.620 0.001 2 25 6 6 LEU HA H 4.310 0.010 1 26 6 6 LEU HB2 H 1.564 0.010 2 27 6 6 LEU HB3 H 1.564 0.010 2 28 6 6 LEU HD1 H 0.905 0.008 2 29 6 6 LEU HD2 H 0.905 0.008 2 30 7 7 ALA HA H 4.130 0.012 1 31 7 7 ALA HB H 1.320 0.004 1 32 8 8 GLY HA2 H 3.920 0.018 2 33 8 8 GLY HA3 H 3.920 0.018 2 34 9 9 LYS HA H 4.285 0.004 1 35 9 9 LYS HB2 H 1.793 0.001 2 36 9 9 LYS HB3 H 1.793 0.001 2 37 9 9 LYS HG2 H 1.403 -0.003 2 38 9 9 LYS HG3 H 1.403 -0.003 2 39 9 9 LYS HD2 H 1.560 -0.004 2 40 9 9 LYS HD3 H 1.560 -0.004 2 41 10 10 LYS HA H 4.220 0.002 1 42 10 10 LYS HB2 H 1.804 0.001 2 43 10 10 LYS HB3 H 1.804 0.001 2 44 10 10 LYS HG2 H 1.384 0.002 2 45 10 10 LYS HG3 H 1.384 0.002 2 46 10 10 LYS HD2 H 1.642 0.008 2 47 10 10 LYS HD3 H 1.642 0.008 2 48 11 11 ILE HA H 4.175 0.008 1 49 11 11 ILE HB H 1.824 0.004 1 50 11 11 ILE HG12 H 1.345 0.004 2 51 11 11 ILE HG13 H 1.345 0.004 2 52 11 11 ILE HD1 H 0.842 0.005 1 53 12 12 LYS HA H 4.100 0.002 1 54 12 12 LYS HB2 H 1.794 0.004 2 55 12 12 LYS HB3 H 1.794 0.004 2 56 12 12 LYS HG2 H 1.354 0.001 2 57 12 12 LYS HG3 H 1.354 0.001 2 58 12 12 LYS HD2 H 1.664 0.004 2 59 12 12 LYS HD3 H 1.664 0.004 2 60 13 13 ASN HA H 4.570 0.003 1 61 13 13 ASN HB2 H 2.864 0.001 2 62 13 13 ASN HB3 H 2.864 0.001 2 63 14 14 LEU HA H 4.315 0.003 1 64 14 14 LEU HB2 H 1.546 0.002 2 65 14 14 LEU HB3 H 1.546 0.002 2 66 14 14 LEU HD1 H 0.945 0.003 2 67 14 14 LEU HD2 H 0.945 0.003 2 68 15 15 LEU HA H 4.420 0.002 1 69 15 15 LEU HB2 H 1.512 0.003 2 70 15 15 LEU HB3 H 1.512 0.003 2 71 15 15 LEU HD1 H 0.856 0.001 2 72 15 15 LEU HD2 H 0.856 0.001 2 73 16 16 ILE HA H 4.170 0.002 1 74 16 16 ILE HB H 1.778 0.002 1 75 16 16 ILE HG12 H 1.410 0.002 2 76 16 16 ILE HG13 H 1.410 0.002 2 77 16 16 ILE HD1 H 0.801 0.002 1 78 17 17 SER HA H 4.200 0.002 1 79 17 17 SER HB2 H 3.875 0.002 2 80 17 17 SER HB3 H 3.875 0.002 2 81 18 18 GLY HA2 H 3.950 0.002 2 82 18 18 GLY HA3 H 3.950 0.002 2 83 19 19 LEU HA H 4.310 0.002 1 84 19 19 LEU HB2 H 1.491 0.001 2 85 19 19 LEU HB3 H 1.491 0.001 2 86 19 19 LEU HD1 H 0.921 0.002 2 87 19 19 LEU HD2 H 0.921 0.002 2 88 20 20 LYS HA H 4.000 0.002 1 89 20 20 LYS HB2 H 1.754 0.002 2 90 20 20 LYS HB3 H 1.754 0.002 2 91 20 20 LYS HG2 H 1.384 0.001 2 92 20 20 LYS HG3 H 1.384 0.001 2 93 20 20 LYS HD2 H 1.601 0.003 2 94 20 20 LYS HD3 H 1.601 0.003 2 95 21 21 GLY HA2 H 3.790 0.002 2 96 21 21 GLY HA3 H 3.790 0.002 2 stop_ save_