data_36125 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Antimicrobial peptide AY1C designed from the skin secretion of Chinese Odorous frogs ; _BMRB_accession_number 36125 _BMRB_flat_file_name bmr36125.str _Entry_type original _Submission_date 2017-10-15 _Accession_date 2017-10-20 _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 Pal I. . . 2 Atreya H. S. . 3 Bhunia A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-17 original BMRB . stop_ _Original_release_date 2017-10-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Antimicrobial peptide AY1C designed from the skin secretion of Chinese Odorous frogs ; _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 Pal I. . . 2 Atreya H. S. . 3 Bhunia A. . . 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 'designed AY1C' _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 2265.869 _Mol_thiol_state 'all free' _Details 'Designed antimicrobial peptide' ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; FLPKLFAKITKKNMAHIRC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PHE 2 2 LEU 3 3 PRO 4 4 LYS 5 5 LEU 6 6 PHE 7 7 ALA 8 8 LYS 9 9 ILE 10 10 THR 11 11 LYS 12 12 LYS 13 13 ASN 14 14 MET 15 15 ALA 16 16 HIS 17 17 ILE 18 18 ARG 19 19 CYS 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_1 'golden crossband frog' 369514 Eukaryota Metazoa Odorrana andersonii 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 'lyophilized powder' _Details '2 mM pepride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 2 . mM pH 6 . pH pressure 1 . atm temperature 298 . 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 TSP H 1 protons ppm 0 internal direct . . . 1 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' 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 2 2 LEU H H 8.360 0.000 . 2 2 2 LEU HA H 4.691 0.000 . 3 2 2 LEU HB2 H 1.403 0.000 . 4 2 2 LEU HB3 H 1.324 0.000 . 5 2 2 LEU HD1 H 0.697 0.000 . 6 4 4 LYS H H 8.189 0.009 . 7 4 4 LYS HA H 3.975 0.000 . 8 4 4 LYS HB2 H 1.494 0.000 . 9 5 5 LEU H H 7.998 0.000 . 10 5 5 LEU HA H 4.094 0.000 . 11 5 5 LEU HB2 H 1.339 0.000 . 12 5 5 LEU HB3 H 1.230 0.000 . 13 5 5 LEU HG H 1.131 0.000 . 14 5 5 LEU HD1 H 0.690 0.000 . 15 5 5 LEU HD2 H 0.610 0.000 . 16 6 6 PHE H H 8.077 0.000 . 17 6 6 PHE HA H 4.373 0.000 . 18 6 6 PHE HB2 H 2.945 0.000 . 19 6 6 PHE HB3 H 2.800 0.000 . 20 7 7 ALA H H 7.983 0.000 . 21 7 7 ALA HA H 4.071 0.000 . 22 7 7 ALA HB H 1.137 0.000 . 23 8 8 LYS H H 8.092 0.000 . 24 8 8 LYS HA H 4.062 0.000 . 25 8 8 LYS HB2 H 1.576 0.000 . 26 8 8 LYS HB3 H 1.504 0.000 . 27 8 8 LYS HG2 H 1.266 0.000 . 28 8 8 LYS HG3 H 1.200 0.000 . 29 8 8 LYS HD2 H 1.364 0.000 . 30 9 9 ILE H H 8.119 0.000 . 31 9 9 ILE HA H 4.035 0.000 . 32 9 9 ILE HB H 1.663 0.000 . 33 9 9 ILE HG12 H 1.274 0.000 . 34 9 9 ILE HG13 H 0.993 0.000 . 35 9 9 ILE HG2 H 0.697 0.000 . 36 9 9 ILE HD1 H 0.625 0.000 . 37 10 10 THR H H 8.205 0.000 . 38 10 10 THR HA H 4.691 0.000 . 39 10 10 THR HB H 4.153 0.000 . 40 10 10 THR HG2 H 0.984 0.000 . 41 11 11 LYS H H 8.248 0.000 . 42 11 11 LYS HA H 4.100 0.000 . 43 11 11 LYS HB2 H 1.624 0.000 . 44 11 11 LYS HG2 H 1.201 0.000 . 45 11 11 LYS HD2 H 1.467 0.000 . 46 11 11 LYS HE2 H 2.788 0.000 . 47 12 12 LYS H H 8.232 0.000 . 48 12 12 LYS HA H 3.999 0.000 . 49 12 12 LYS HB2 H 1.598 0.000 . 50 12 12 LYS HG2 H 1.224 0.000 . 51 12 12 LYS HD2 H 1.498 0.000 . 52 12 12 LYS HE2 H 2.773 0.000 . 53 13 13 ASN H H 8.350 0.000 . 54 13 13 ASN HA H 4.460 0.000 . 55 13 13 ASN HB2 H 2.636 0.000 . 56 13 13 ASN HB3 H 2.557 0.000 . 57 14 14 MET H H 8.197 0.000 . 58 14 14 MET HA H 4.249 0.000 . 59 14 14 MET HB2 H 1.917 0.000 . 60 14 14 MET HB3 H 1.758 0.000 . 61 14 14 MET HG2 H 2.400 0.000 . 62 14 14 MET HG3 H 2.303 0.000 . 63 15 15 ALA H H 8.057 0.000 . 64 15 15 ALA HA H 4.035 0.000 . 65 15 15 ALA HB H 1.122 0.000 . 66 16 16 HIS H H 8.263 0.000 . 67 16 16 HIS HA H 4.477 0.000 . 68 16 16 HIS HB2 H 3.028 0.000 . 69 16 16 HIS HB3 H 2.931 0.000 . 70 17 17 ILE H H 7.994 0.000 . 71 17 17 ILE HA H 3.963 0.000 . 72 17 17 ILE HB H 1.649 0.000 . 73 17 17 ILE HG12 H 1.133 0.000 . 74 17 17 ILE HG2 H 0.689 0.000 . 75 17 17 ILE HD1 H 0.610 0.000 . 76 18 18 ARG H H 8.286 0.000 . 77 18 18 ARG HA H 4.221 0.000 . 78 18 18 ARG HB2 H 1.696 0.000 . 79 18 18 ARG HB3 H 1.579 0.000 . 80 18 18 ARG HG2 H 1.434 0.000 . 81 18 18 ARG HD2 H 3.007 0.000 . 82 19 19 CYS HB2 H 3.035 0.000 . 83 19 19 CYS HB3 H 2.786 0.000 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H TOCSY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 36125 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 1 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H >># INAME 2 H >> 2 4.270 7.959 1 U 0.000e+000 0.00e+000 - 0 360 360 0 >> 3 3.035 7.959 1 U 0.000e+000 0.00e+000 - 0 362 360 0 >> 4 2.786 7.959 1 U 0.000e+000 0.00e+000 - 0 363 360 0 >> 5 4.373 8.077 1 U 0.000e+000 0.00e+000 - 0 112 110 0 >> 6 2.945 8.077 1 U 0.000e+000 0.00e+000 - 0 114 110 0 >> 7 2.800 8.077 1 U 0.000e+000 0.00e+000 - 0 115 110 0 >> 8 4.477 8.263 1 U 0.000e+000 0.00e+000 - 0 296 294 0 >> 9 3.028 8.263 1 U 0.000e+000 0.00e+000 - 0 298 294 0 >> 10 2.931 8.263 1 U 0.000e+000 0.00e+000 - 0 299 294 0 >> 11 4.221 8.286 1 U 0.000e+000 0.00e+000 - 0 334 332 0 >> 12 3.007 8.286 1 U 0.000e+000 0.00e+000 - 0 344 332 0 >> 13 1.696 8.286 1 U 0.000e+000 0.00e+000 - 0 336 332 0 >> 14 1.579 8.286 1 U 0.000e+000 0.00e+000 - 0 337 332 0 >> 15 1.434 8.286 1 U 0.000e+000 0.00e+000 - 0 340 332 0 >> 16 4.249 8.197 1 U 0.000e+000 0.00e+000 - 0 268 266 0 >> 17 2.400 8.197 1 U 0.000e+000 0.00e+000 - 0 274 266 0 >> 18 2.303 8.197 1 U 0.000e+000 0.00e+000 - 0 275 266 0 >> 19 1.917 8.197 1 U 0.000e+000 0.00e+000 - 0 270 266 0 >> 20 1.758 8.197 1 U 0.000e+000 0.00e+000 - 0 271 266 0 >> 21 4.035 8.057 1 U 0.000e+000 0.00e+000 - 0 286 284 0 >> 22 1.122 8.057 1 U 0.000e+000 0.00e+000 - 0 367 284 0 >> 23 4.071 7.983 1 U 0.000e+000 0.00e+000 - 0 135 133 0 >> 24 1.137 7.983 1 U 0.000e+000 0.00e+000 - 0 368 133 0 >> 25 4.460 8.350 1 U 0.000e+000 0.00e+000 - 0 254 252 0 >> 26 2.636 8.350 1 U 0.000e+000 0.00e+000 - 0 256 252 0 >> 27 2.557 8.350 1 U 0.000e+000 0.00e+000 - 0 257 252 0 >> 28 4.691 8.360 1 U 0.000e+000 0.00e+000 - 0 27 25 0 >> 29 1.396 8.360 1 U 0.000e+000 0.00e+000 - 0 0 25 0 >> 30 1.403 8.360 1 U 0.000e+000 0.00e+000 - 0 29 25 0 >> 31 1.324 8.360 1 U 0.000e+000 0.00e+000 - 0 30 25 0 >> 32 0.697 8.360 1 U 0.000e+000 0.00e+000 - 0 369 25 0 >> 34 4.153 8.205 1 U 0.000e+000 0.00e+000 - 0 193 189 0 >> 35 4.691 8.205 1 U 0.000e+000 0.00e+000 - 0 191 189 0 >> 36 0.984 8.204 1 U 0.000e+000 0.00e+000 - 0 370 189 0 >> 37 3.963 7.994 1 U 0.000e+000 0.00e+000 - 0 313 311 0 >> 38 1.649 7.994 1 U 0.000e+000 0.00e+000 - 0 315 311 0 >> 41 1.133 7.994 1 U 0.000e+000 0.00e+000 - 0 322 311 0 >> 42 0.689 7.994 1 U 0.000e+000 0.00e+000 - 0 371 311 0 >> 43 0.610 7.994 1 U 0.000e+000 0.00e+000 - 0 372 311 0 >> 44 4.094 7.998 1 U 0.000e+000 0.00e+000 - 0 90 88 0 >> 45 1.339 7.998 1 U 0.000e+000 0.00e+000 - 0 92 88 0 >> 46 1.230 7.998 1 U 0.000e+000 0.00e+000 - 0 93 88 0 >> 47 0.690 7.998 1 U 0.000e+000 0.00e+000 - 0 373 88 0 >> 48 0.610 7.998 1 U 0.000e+000 0.00e+000 - 0 374 88 0 >> 49 1.131 7.998 1 U 0.000e+000 0.00e+000 - 0 96 88 0 >> 50 4.035 8.119 1 U 0.000e+000 0.00e+000 - 0 170 168 0 >> 51 1.663 8.119 1 U 0.000e+000 0.00e+000 - 0 172 168 0 >> 52 1.274 8.119 1 U 0.000e+000 0.00e+000 - 0 179 168 0 >> 53 0.993 8.119 1 U 0.000e+000 0.00e+000 - 0 180 168 0 >> 54 0.697 8.119 1 U 0.000e+000 0.00e+000 - 0 375 168 0 >> 55 0.625 8.119 1 U 0.000e+000 0.00e+000 - 0 376 168 0 >> 57 4.100 8.248 1 U 0.000e+000 0.00e+000 - 0 204 202 0 >> 58 2.788 8.248 1 U 0.000e+000 0.00e+000 - 0 218 202 0 >> 59 1.624 8.248 1 U 0.000e+000 0.00e+000 - 0 206 202 0 >> 60 1.201 8.248 1 U 0.000e+000 0.00e+000 - 0 210 202 0 >> 61 1.467 8.248 1 U 0.000e+000 0.00e+000 - 0 214 202 0 >> 62 3.999 8.232 1 U 0.000e+000 0.00e+000 - 0 229 227 0 >> 65 2.773 8.232 1 U 0.000e+000 0.00e+000 - 0 243 227 0 >> 66 1.598 8.232 1 U 0.000e+000 0.00e+000 - 0 231 227 0 >> 67 1.498 8.232 1 U 0.000e+000 0.00e+000 - 0 239 227 0 >> 68 1.224 8.232 1 U 0.000e+000 0.00e+000 - 0 235 227 0 >> 69 4.062 8.092 1 U 0.000e+000 0.00e+000 - 0 145 143 0 >> 70 1.576 8.092 1 U 0.000e+000 0.00e+000 - 0 147 143 0 >> 71 1.504 8.092 1 U 0.000e+000 0.00e+000 - 0 148 143 0 >> 72 1.364 8.092 1 U 0.000e+000 0.00e+000 - 0 155 143 0 >> 73 1.266 8.092 1 U 0.000e+000 0.00e+000 - 0 151 143 0 >> 74 1.200 8.092 1 U 0.000e+000 0.00e+000 - 0 152 143 0 >> 78 1.137 8.184 1 U 0.000e+000 0.00e+000 - 0 71 63 0 >> 79 1.494 8.184 1 U 0.000e+000 0.00e+000 - 0 67 63 0 >> 82 1.377 8.205 1 U 0.000e+000 0.00e+000 - 0 0 63 0 >> 83 3.975 8.184 1 U 0.000e+000 0.00e+000 - 0 65 63 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HN . . 10 ppm . . . 4.7 . . 36125 1 >> >> stop_ >> >>save_ >> ; save_