data_36126 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Designed peptide CAY1 from Odorrana andersonii skin secretion ; _BMRB_accession_number 36126 _BMRB_flat_file_name bmr36126.str _Entry_type original _Submission_date 2017-10-15 _Accession_date 2017-10-23 _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" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-17 original BMRB . stop_ _Original_release_date 2017-10-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Designed peptide CAY1 from Odorrana andersonii skin secretion ; _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 CAY1' _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 . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; CFLPKLFAKITKKNMAHIR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 CYS 2 2 PHE 3 3 LEU 4 4 PRO 5 5 LYS 6 6 LEU 7 7 PHE 8 8 ALA 9 9 LYS 10 10 ILE 11 11 THR 12 12 LYS 13 13 LYS 14 14 ASN 15 15 MET 16 16 ALA 17 17 HIS 18 18 ILE 19 19 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 refinement '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 7 . 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 PHE H H 8.412 0.000 . 2 2 2 PHE HA H 4.391 0.000 . 3 2 2 PHE HB2 H 3.025 0.000 . 4 3 3 LEU H H 8.208 0.000 . 5 3 3 LEU HA H 4.028 0.000 . 6 3 3 LEU HB2 H 1.315 0.000 . 7 3 3 LEU HB3 H 2.930 0.000 . 8 3 3 LEU HD1 H 0.691 0.000 . 9 3 3 LEU HD2 H 0.616 0.000 . 10 5 5 LYS H H 8.249 0.000 . 11 5 5 LYS HA H 3.980 0.000 . 12 5 5 LYS HB2 H 1.509 0.000 . 13 5 5 LYS HG2 H 1.214 0.000 . 14 5 5 LYS HG3 H 1.123 0.000 . 15 5 5 LYS HE2 H 2.757 0.000 . 16 6 6 LEU H H 8.053 0.000 . 17 6 6 LEU HA H 4.083 0.000 . 18 6 6 LEU HB2 H 1.341 0.000 . 19 6 6 LEU HB3 H 1.242 0.000 . 20 6 6 LEU HD1 H 0.690 0.000 . 21 6 6 LEU HD2 H 0.622 0.000 . 22 7 7 PHE H H 8.145 0.000 . 23 7 7 PHE HA H 4.364 0.000 . 24 7 7 PHE HB2 H 2.932 0.000 . 25 7 7 PHE HB3 H 2.788 0.000 . 26 8 8 ALA H H 8.023 0.000 . 27 8 8 ALA HA H 4.067 0.000 . 28 8 8 ALA HB H 1.135 0.000 . 29 9 9 LYS H H 8.162 0.000 . 30 9 9 LYS HA H 4.060 0.000 . 31 9 9 LYS HB2 H 1.584 0.000 . 32 9 9 LYS HB3 H 1.493 0.000 . 33 9 9 LYS HG2 H 1.264 0.000 . 34 9 9 LYS HG3 H 1.196 0.000 . 35 10 10 ILE H H 8.245 0.039 . 36 10 10 ILE HA H 4.153 0.000 . 37 10 10 ILE HB H 2.818 1.155 . 38 10 10 ILE HG2 H 0.843 0.148 . 39 10 10 ILE HD1 H 0.617 0.000 . 40 11 11 THR H H 8.199 0.000 . 41 11 11 THR HA H 4.395 0.000 . 42 11 11 THR HG2 H 1.314 0.000 . 43 12 12 LYS H H 8.320 0.000 . 44 12 12 LYS HA H 4.090 0.000 . 45 12 12 LYS HB2 H 1.600 0.000 . 46 12 12 LYS HB3 H 1.485 0.000 . 47 12 12 LYS HG2 H 1.249 0.000 . 48 12 12 LYS HG3 H 1.188 0.000 . 49 12 12 LYS HE2 H 2.780 0.000 . 50 13 13 LYS H H 8.304 0.001 . 51 13 13 LYS HA H 4.054 0.000 . 52 13 13 LYS HB2 H 1.557 0.000 . 53 13 13 LYS HB3 H 1.481 0.000 . 54 13 13 LYS HG2 H 1.233 0.000 . 55 13 13 LYS HG3 H 1.194 0.000 . 56 13 13 LYS HE2 H 2.788 0.000 . 57 14 14 ASN H H 8.412 0.000 . 58 14 14 ASN HA H 4.456 0.000 . 59 14 14 ASN HB2 H 2.643 0.000 . 60 14 14 ASN HB3 H 2.574 0.000 . 61 15 15 MET H H 8.261 0.000 . 62 15 15 MET HA H 4.269 0.000 . 63 15 15 MET HB2 H 1.912 0.000 . 64 15 15 MET HB3 H 1.760 0.000 . 65 15 15 MET HG2 H 2.407 0.000 . 66 15 15 MET HG3 H 2.285 0.000 . 67 16 16 ALA H H 8.114 0.000 . 68 16 16 ALA HA H 4.033 0.000 . 69 16 16 ALA HB H 1.138 0.000 . 70 17 17 HIS H H 8.336 0.000 . 71 17 17 HIS HA H 4.494 0.000 . 72 17 17 HIS HB2 H 3.031 0.000 . 73 17 17 HIS HB3 H 2.940 0.000 . 74 18 18 ILE H H 8.118 0.000 . 75 18 18 ILE HA H 3.951 0.000 . 76 18 18 ILE HB H 1.660 0.000 . 77 18 18 ILE HG12 H 1.253 0.000 . 78 18 18 ILE HG13 H 0.969 0.000 . 79 18 18 ILE HG2 H 0.714 0.000 . 80 18 18 ILE HD1 H 0.636 0.000 . 81 19 19 ARG H H 7.925 0.000 . 82 19 19 ARG HA H 3.957 0.000 . 83 19 19 ARG HB2 H 1.630 0.000 . 84 19 19 ARG HB3 H 1.516 0.000 . 85 19 19 ARG HG2 H 1.386 0.000 . 86 19 19 ARG HD2 H 2.986 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 36126 >> _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 3.957 7.925 1 U 0.000e+000 0.00e+000 - 0 344 342 0 >> 3 2.986 7.925 1 U 0.000e+000 0.00e+000 - 0 354 342 0 >> 4 1.630 7.925 1 U 0.000e+000 0.00e+000 - 0 346 342 0 >> 5 1.516 7.925 1 U 0.000e+000 0.00e+000 - 0 347 342 0 >> 6 1.386 7.925 1 U 0.000e+000 0.00e+000 - 0 350 342 0 >> 7 4.364 8.145 1 U 0.000e+000 0.00e+000 - 0 122 120 0 >> 9 2.932 8.145 1 U 0.000e+000 0.00e+000 - 0 124 120 0 >> 10 2.788 8.145 1 U 0.000e+000 0.00e+000 - 0 125 120 0 >> 11 4.067 8.023 1 U 0.000e+000 0.00e+000 - 0 145 143 0 >> 12 1.135 8.023 1 U 0.000e+000 0.00e+000 - 0 146 143 0 >> 13 1.138 8.114 1 U 0.000e+000 0.00e+000 - 0 297 294 0 >> 14 4.033 8.114 1 U 0.000e+000 0.00e+000 - 0 296 294 0 >> 15 4.269 8.261 1 U 0.000e+000 0.00e+000 - 0 278 276 0 >> 16 2.407 8.261 1 U 0.000e+000 0.00e+000 - 0 284 276 0 >> 17 2.285 8.261 1 U 0.000e+000 0.00e+000 - 0 285 276 0 >> 18 1.912 8.261 1 U 0.000e+000 0.00e+000 - 0 280 276 0 >> 19 1.760 8.261 1 U 0.000e+000 0.00e+000 - 0 281 276 0 >> 20 4.494 8.336 1 U 0.000e+000 0.00e+000 - 0 306 304 0 >> 21 3.031 8.336 1 U 0.000e+000 0.00e+000 - 0 308 304 0 >> 22 2.940 8.336 1 U 0.000e+000 0.00e+000 - 0 309 304 0 >> 23 4.456 8.412 1 U 0.000e+000 0.00e+000 - 0 264 262 0 >> 24 2.643 8.412 1 U 0.000e+000 0.00e+000 - 0 266 262 0 >> 25 2.574 8.412 1 U 0.000e+000 0.00e+000 - 0 267 262 0 >> 26 1.314 8.199 1 U 0.000e+000 0.00e+000 - 0 367 199 0 >> 27 4.395 8.199 1 U 0.000e+000 0.00e+000 - 0 201 199 0 >> 28 0.690 8.053 1 U 0.000e+000 0.00e+000 - 0 368 98 0 >> 29 1.242 8.053 1 U 0.000e+000 0.00e+000 - 0 103 98 0 >> 30 1.341 8.053 1 U 0.000e+000 0.00e+000 - 0 102 98 0 >> 31 4.083 8.053 1 U 0.000e+000 0.00e+000 - 0 100 98 0 >> 32 4.090 8.320 1 U 0.000e+000 0.00e+000 - 0 214 212 0 >> 33 2.780 8.320 1 U 0.000e+000 0.00e+000 - 0 228 212 0 >> 34 1.600 8.320 1 U 0.000e+000 0.00e+000 - 0 216 212 0 >> 35 1.485 8.320 1 U 0.000e+000 0.00e+000 - 0 217 212 0 >> 36 1.249 8.320 1 U 0.000e+000 0.00e+000 - 0 220 212 0 >> 37 1.188 8.320 1 U 0.000e+000 0.00e+000 - 0 221 212 0 >> 38 4.054 8.303 1 U 0.000e+000 0.00e+000 - 0 239 237 0 >> 40 2.902 8.303 1 U 0.000e+000 0.00e+000 - 0 0 237 0 >> 41 1.557 8.305 1 U 0.000e+000 0.00e+000 - 0 241 237 0 >> 42 1.481 8.305 1 U 0.000e+000 0.00e+000 - 0 242 237 0 >> 43 1.233 8.305 1 U 0.000e+000 0.00e+000 - 0 245 237 0 >> 44 1.194 8.305 1 U 0.000e+000 0.00e+000 - 0 246 237 0 >> 45 4.060 8.162 1 U 0.000e+000 0.00e+000 - 0 155 153 0 >> 46 1.584 8.162 1 U 0.000e+000 0.00e+000 - 0 157 153 0 >> 47 1.493 8.162 1 U 0.000e+000 0.00e+000 - 0 158 153 0 >> 48 1.264 8.162 1 U 0.000e+000 0.00e+000 - 0 161 153 0 >> 49 1.196 8.162 1 U 0.000e+000 0.00e+000 - 0 162 153 0 >> 50 2.788 8.303 1 U 0.000e+000 0.00e+000 - 0 253 237 0 >> 51 3.980 8.249 1 U 0.000e+000 0.00e+000 - 0 75 73 0 >> 52 2.757 8.249 1 U 0.000e+000 0.00e+000 - 0 89 73 0 >> 53 1.509 8.249 1 U 0.000e+000 0.00e+000 - 0 77 73 0 >> 54 1.214 8.249 1 U 0.000e+000 0.00e+000 - 0 81 73 0 >> 55 1.123 8.249 1 U 0.000e+000 0.00e+000 - 0 82 73 0 >> 56 3.951 8.118 1 U 0.000e+000 0.00e+000 - 0 323 321 0 >> 57 1.660 8.118 1 U 0.000e+000 0.00e+000 - 0 325 321 0 >> 58 1.253 8.118 1 U 0.000e+000 0.00e+000 - 0 332 321 0 >> 59 0.969 8.118 1 U 0.000e+000 0.00e+000 - 0 333 321 0 >> 60 0.714 8.118 1 U 0.000e+000 0.00e+000 - 0 369 321 0 >> 61 0.636 8.118 1 U 0.000e+000 0.00e+000 - 0 370 321 0 >> 62 0.617 8.206 1 U 0.000e+000 0.00e+000 - 0 371 178 0 >> 64 0.695 8.206 1 U 0.000e+000 0.00e+000 - 0 372 178 0 >> 66 1.662 8.206 1 U 0.000e+000 0.00e+000 - 0 182 178 0 >> 67 4.153 8.285 1 U 0.000e+000 0.00e+000 - 0 180 178 0 >> 68 3.973 8.285 1 U 0.000e+000 0.00e+000 - 0 182 178 0 >> 69 0.991 8.285 1 U 0.000e+000 0.00e+000 - 0 372 178 0 >> 70 4.028 8.208 1 U 0.000e+000 0.00e+000 - 0 37 35 0 >> 72 1.315 8.208 1 U 0.000e+000 0.00e+000 - 0 39 35 0 >> 74 0.691 8.208 1 U 0.000e+000 0.00e+000 - 0 373 35 0 >> 75 0.616 8.208 1 U 0.000e+000 0.00e+000 - 0 374 35 0 >> 76 0.622 8.053 1 U 0.000e+000 0.00e+000 - 0 375 98 0 >> 77 4.391 8.412 1 U 0.000e+000 0.00e+000 - 0 14 12 0 >> 78 3.025 8.412 1 U 0.000e+000 0.00e+000 - 0 16 12 0 >> 79 2.930 8.412 1 U 0.000e+000 0.00e+000 - 0 40 12 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 . . 36126 1 >> >> stop_ >> >>save_ >> ; save_