data_36124 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Antimicrobial peptide Andersonin-Y1 (AY1) ; _BMRB_accession_number 36124 _BMRB_flat_file_name bmr36124.str _Entry_type original _Submission_date 2017-10-15 _Accession_date 2017-12-27 _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" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-11 original BMRB . stop_ _Original_release_date 2017-12-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Antimicrobial peptide Andersonin-Y1 (AY1) ; _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 'Andersonin-Y1 (AY1)' _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 2162.727 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; FLPKLFAKITKKNMAHIR ; 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 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 PEPTIDE, 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_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 '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 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 8.654 0.000 . 2 2 2 LEU HA H 4.668 0.000 . 3 2 2 LEU HB2 H 1.638 0.000 . 4 2 2 LEU HB3 H 1.559 0.000 . 5 2 2 LEU HG H 1.464 0.000 . 6 2 2 LEU HD1 H 0.927 0.000 . 7 2 2 LEU HD2 H 0.856 0.000 . 8 4 4 LYS H H 8.503 0.000 . 9 4 4 LYS HA H 4.193 0.000 . 10 4 4 LYS HB2 H 1.707 0.000 . 11 4 4 LYS HG2 H 1.335 0.000 . 12 4 4 LYS HD2 H 1.438 0.000 . 13 4 4 LYS HE2 H 2.966 0.000 . 14 5 5 LEU H H 8.295 0.000 . 15 5 5 LEU HA H 4.315 0.000 . 16 5 5 LEU HB2 H 1.553 0.000 . 17 5 5 LEU HB3 H 1.444 0.000 . 18 5 5 LEU HG H 1.334 0.000 . 19 5 5 LEU HD2 H 0.840 0.000 . 20 6 6 PHE H H 8.391 0.000 . 21 6 6 PHE HA H 4.581 0.000 . 22 6 6 PHE HB2 H 3.137 0.000 . 23 6 6 PHE HB3 H 3.003 0.000 . 24 7 7 ALA H H 8.255 0.000 . 25 7 7 ALA HA H 4.281 0.000 . 26 7 7 ALA HB H 1.338 0.000 . 27 8 8 LYS H H 8.385 0.000 . 28 8 8 LYS HA H 4.273 0.000 . 29 8 8 LYS HB2 H 1.788 0.000 . 30 8 8 LYS HB3 H 1.709 0.000 . 31 8 8 LYS HG2 H 1.275 0.000 . 32 8 8 LYS HD2 H 1.480 0.000 . 33 8 8 LYS HD3 H 1.401 0.000 . 34 9 9 ILE H H 8.426 0.000 . 35 9 9 ILE HA H 4.238 0.000 . 36 9 9 ILE HB H 1.868 0.000 . 37 9 9 ILE HG12 H 1.527 0.000 . 38 9 9 ILE HG13 H 1.219 0.000 . 39 9 9 ILE HG2 H 0.898 0.000 . 40 9 9 ILE HD1 H 0.776 0.000 . 41 10 10 THR H H 8.502 0.000 . 42 10 10 THR HA H 4.360 0.000 . 43 10 10 THR HG2 H 1.193 0.000 . 44 11 11 LYS H H 8.535 0.000 . 45 11 11 LYS HA H 4.295 0.000 . 46 11 11 LYS HB2 H 1.836 0.000 . 47 11 11 LYS HB3 H 1.727 0.000 . 48 11 11 LYS HG2 H 1.193 0.000 . 49 11 11 LYS HD2 H 1.418 0.000 . 50 11 11 LYS HD3 H 1.348 0.000 . 51 11 11 LYS HE2 H 2.998 0.000 . 52 12 12 LYS H H 8.520 0.000 . 53 12 12 LYS HA H 4.231 0.000 . 54 12 12 LYS HB2 H 1.707 0.000 . 55 12 12 LYS HB3 H 1.585 0.000 . 56 12 12 LYS HG2 H 1.192 0.000 . 57 12 12 LYS HD2 H 1.412 0.000 . 58 12 12 LYS HD3 H 1.341 0.000 . 59 12 12 LYS HE2 H 2.992 0.000 . 60 13 13 ASN H H 8.632 0.000 . 61 13 13 ASN HA H 4.676 0.000 . 62 13 13 ASN HB2 H 2.845 0.000 . 63 13 13 ASN HB3 H 2.790 0.000 . 64 14 14 MET H H 8.481 0.000 . 65 14 14 MET HA H 4.488 0.000 . 66 14 14 MET HB2 H 2.118 0.000 . 67 14 14 MET HB3 H 1.964 0.000 . 68 14 14 MET HG2 H 2.613 0.000 . 69 14 14 MET HG3 H 2.529 0.000 . 70 15 15 ALA H H 8.333 0.000 . 71 15 15 ALA HA H 4.257 0.000 . 72 15 15 ALA HB H 1.354 0.000 . 73 16 16 HIS H H 8.546 0.000 . 74 16 16 HIS HA H 4.694 0.000 . 75 16 16 HIS HB2 H 3.236 0.000 . 76 16 16 HIS HB3 H 3.159 0.000 . 77 17 17 ILE H H 8.331 0.000 . 78 17 17 ILE HA H 4.167 0.000 . 79 17 17 ILE HB H 1.874 0.000 . 80 17 17 ILE HG12 H 1.181 0.000 . 81 17 17 ILE HG2 H 0.917 0.000 . 82 17 17 ILE HD1 H 0.763 0.000 . 83 18 18 ARG H H 8.130 0.000 . 84 18 18 ARG HA H 4.178 0.000 . 85 18 18 ARG HB2 H 1.843 0.000 . 86 18 18 ARG HB3 H 1.724 0.000 . 87 18 18 ARG HG2 H 1.598 0.000 . 88 18 18 ARG HG3 H 1.519 0.000 . 89 18 18 ARG HD2 H 3.208 0.000 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 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 36124 >> _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 NOESY' >> _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 4.178 8.130 1 U 0.000e+000 0.00e+000 - 0 334 332 0 >> 3 3.208 8.130 1 U 0.000e+000 0.00e+000 - 0 344 332 0 >> 4 1.843 8.130 1 U 0.000e+000 0.00e+000 - 0 336 332 0 >> 5 1.724 8.130 1 U 0.000e+000 0.00e+000 - 0 337 332 0 >> 6 1.598 8.130 1 U 0.000e+000 0.00e+000 - 0 340 332 0 >> 7 1.519 8.130 1 U 0.000e+000 0.00e+000 - 0 341 332 0 >> 8 4.281 8.255 1 U 0.000e+000 0.00e+000 - 0 135 133 0 >> 9 1.338 8.255 1 U 0.000e+000 0.00e+000 - 0 358 133 0 >> 10 4.581 8.391 1 U 0.000e+000 0.00e+000 - 0 112 110 0 >> 11 3.137 8.391 1 U 0.000e+000 0.00e+000 - 0 114 110 0 >> 12 3.003 8.391 1 U 0.000e+000 0.00e+000 - 0 115 110 0 >> 13 4.273 8.385 1 U 0.000e+000 0.00e+000 - 0 145 143 0 >> 14 1.788 8.385 1 U 0.000e+000 0.00e+000 - 0 147 143 0 >> 15 1.709 8.385 1 U 0.000e+000 0.00e+000 - 0 148 143 0 >> 16 1.480 8.385 1 U 0.000e+000 0.00e+000 - 0 155 143 0 >> 17 1.401 8.385 1 U 0.000e+000 0.00e+000 - 0 156 143 0 >> 18 1.275 8.385 1 U 0.000e+000 0.00e+000 - 0 151 143 0 >> 19 4.315 8.295 1 U 0.000e+000 0.00e+000 - 0 90 88 0 >> 20 1.553 8.295 1 U 0.000e+000 0.00e+000 - 0 92 88 0 >> 21 1.444 8.295 1 U 0.000e+000 0.00e+000 - 0 93 88 0 >> 22 0.840 8.295 1 U 0.000e+000 0.00e+000 - 0 359 88 0 >> 23 1.334 8.295 1 U 0.000e+000 0.00e+000 - 0 96 88 0 >> 24 4.257 8.333 1 U 0.000e+000 0.00e+000 - 0 286 284 0 >> 25 1.354 8.333 1 U 0.000e+000 0.00e+000 - 0 360 284 0 >> 26 4.167 8.330 1 U 0.000e+000 0.00e+000 - 0 313 311 0 >> 27 1.874 8.331 1 U 0.000e+000 0.00e+000 - 0 315 311 0 >> 28 0.917 8.331 1 U 0.000e+000 0.00e+000 - 0 362 311 0 >> 29 0.763 8.331 1 U 0.000e+000 0.00e+000 - 0 363 311 0 >> 31 1.181 8.331 1 U 0.000e+000 0.00e+000 - 0 322 311 0 >> 32 4.238 8.426 1 U 0.000e+000 0.00e+000 - 0 170 168 0 >> 33 1.868 8.426 1 U 0.000e+000 0.00e+000 - 0 172 168 0 >> 34 1.527 8.426 1 U 0.000e+000 0.00e+000 - 0 179 168 0 >> 35 1.219 8.426 1 U 0.000e+000 0.00e+000 - 0 180 168 0 >> 36 0.898 8.426 1 U 0.000e+000 0.00e+000 - 0 364 168 0 >> 37 0.776 8.426 1 U 0.000e+000 0.00e+000 - 0 365 168 0 >> 38 4.488 8.481 1 U 0.000e+000 0.00e+000 - 0 268 266 0 >> 39 2.613 8.481 1 U 0.000e+000 0.00e+000 - 0 274 266 0 >> 40 2.529 8.481 1 U 0.000e+000 0.00e+000 - 0 275 266 0 >> 41 2.118 8.481 1 U 0.000e+000 0.00e+000 - 0 270 266 0 >> 42 1.964 8.481 1 U 0.000e+000 0.00e+000 - 0 271 266 0 >> 43 4.360 8.502 1 U 0.000e+000 0.00e+000 - 0 191 189 0 >> 44 1.193 8.502 1 U 0.000e+000 0.00e+000 - 0 366 189 0 >> 45 4.694 8.546 1 U 0.000e+000 0.00e+000 - 0 0 0 0 >> 46 4.694 8.546 1 U 0.000e+000 0.00e+000 - 0 296 294 0 >> 47 3.236 8.546 1 U 0.000e+000 0.00e+000 - 0 298 294 0 >> 48 3.159 8.546 1 U 0.000e+000 0.00e+000 - 0 299 294 0 >> 49 4.193 8.503 1 U 0.000e+000 0.00e+000 - 0 65 63 0 >> 50 2.966 8.503 1 U 0.000e+000 0.00e+000 - 0 79 63 0 >> 51 1.707 8.503 1 U 0.000e+000 0.00e+000 - 0 67 63 0 >> 52 1.438 8.503 1 U 0.000e+000 0.00e+000 - 0 75 63 0 >> 53 1.335 8.503 1 U 0.000e+000 0.00e+000 - 0 71 63 0 >> 54 4.295 8.535 1 U 0.000e+000 0.00e+000 - 0 204 202 0 >> 55 2.998 8.535 1 U 0.000e+000 0.00e+000 - 0 218 202 0 >> 56 1.836 8.535 1 U 0.000e+000 0.00e+000 - 0 206 202 0 >> 57 1.727 8.535 1 U 0.000e+000 0.00e+000 - 0 207 202 0 >> 58 1.418 8.535 1 U 0.000e+000 0.00e+000 - 0 214 202 0 >> 59 1.348 8.535 1 U 0.000e+000 0.00e+000 - 0 215 202 0 >> 60 1.193 8.535 1 U 0.000e+000 0.00e+000 - 0 210 202 0 >> 61 4.231 8.520 1 U 0.000e+000 0.00e+000 - 0 229 227 0 >> 62 2.992 8.520 1 U 0.000e+000 0.00e+000 - 0 243 227 0 >> 63 1.707 8.520 1 U 0.000e+000 0.00e+000 - 0 231 227 0 >> 64 1.585 8.520 1 U 0.000e+000 0.00e+000 - 0 232 227 0 >> 65 1.412 8.520 1 U 0.000e+000 0.00e+000 - 0 239 227 0 >> 66 1.341 8.520 1 U 0.000e+000 0.00e+000 - 0 240 227 0 >> 67 1.192 8.520 1 U 0.000e+000 0.00e+000 - 0 235 227 0 >> 68 4.676 8.632 1 U 0.000e+000 0.00e+000 - 0 254 252 0 >> 69 2.845 8.632 1 U 0.000e+000 0.00e+000 - 0 256 252 0 >> 70 2.790 8.632 1 U 0.000e+000 0.00e+000 - 0 257 252 0 >> 71 4.668 8.654 1 U 0.000e+000 0.00e+000 - 0 27 25 0 >> 72 1.638 8.654 1 U 0.000e+000 0.00e+000 - 0 29 25 0 >> 73 1.559 8.654 1 U 0.000e+000 0.00e+000 - 0 30 25 0 >> 74 1.464 8.654 1 U 0.000e+000 0.00e+000 - 0 33 25 0 >> 75 0.927 8.654 1 U 0.000e+000 0.00e+000 - 0 367 25 0 >> 76 0.856 8.654 1 U 0.000e+000 0.00e+000 - 0 368 25 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 H-aliphatic . . 10 ppm . . . 4.7 . . 36124 1 >> >> stop_ >> >>save_ >> ; save_