data_27084 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; beta-Ginkgotides: Hyperdisulfide-constrained peptides from Ginkgo biloba ; _BMRB_accession_number 27084 _BMRB_flat_file_name bmr27084.str _Entry_type original _Submission_date 2017-04-27 _Accession_date 2017-04-27 _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 Wong Ka H. . 2 Tam James P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-11 update BMRB 'update entry citation' 2017-06-02 original author 'original release' stop_ _Original_release_date 2017-04-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; beta-Ginkgotides: Hyperdisulfide-constrained peptides from Ginkgo biloba. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28733600 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wong Ka H. . 2 Tan 'Wei Liang' L. . 3 Xiao Tianshu . . 4 Tam James P. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6140 _Page_last 6140 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name beta-gB1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label beta-gB1 $beta-gB1 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_beta-gB1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-gB1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; YETGCKRCCYLDEYGCIRCC ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 GLU 3 THR 4 GLY 5 CYS 6 LYS 7 ARG 8 CYS 9 CYS 10 TYR 11 LEU 12 ASP 13 GLU 14 TYR 15 GLY 16 CYS 17 ILE 18 ARG 19 CYS 20 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 $beta-gB1 'maidenhair tree' 3311 Eukaryota Viridiplantae Ginkgo biloba 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 $beta-gB1 '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 $beta-gB1 2 mM 'natural abundance' H2O 55.5 M 'natural abundance' D2O 2.92 M [U-2H] TFA 0.1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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' 0 . M pH 3.5 . pH pressure 1 . atm 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 beta-gB1 _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 TYR HA H 4.171 0.004 . 2 1 1 TYR HB2 H 3.241 0.001 . 3 1 1 TYR HB3 H 2.74 0.003 . 4 1 1 TYR HD1 H 6.833 0.001 . 5 1 1 TYR HD2 H 6.725 0.001 . 6 2 2 GLU H H 8.878 0.005 . 7 2 2 GLU HA H 4.635 0.002 . 8 2 2 GLU HB2 H 2.026 0.006 . 9 2 2 GLU HB3 H 1.578 0.002 . 10 2 2 GLU HG2 H 2.395 0.003 . 11 2 2 GLU HG3 H 2.345 0 . 12 3 3 THR H H 8.575 0.001 . 13 3 3 THR HA H 4.461 0.002 . 14 3 3 THR HB H 4.221 0.003 . 15 3 3 THR HG2 H 1.131 0.002 . 16 4 4 GLY H H 8.559 0.001 . 17 4 4 GLY HA2 H 3.968 0.002 . 18 4 4 GLY HA3 H 3.821 0.004 . 19 5 5 CYS H H 8.207 0.001 . 20 5 5 CYS HA H 4.534 0.001 . 21 5 5 CYS HB2 H 2.975 0.009 . 22 5 5 CYS HB3 H 2.616 0.002 . 23 6 6 LYS H H 8.97 0.003 . 24 6 6 LYS HA H 4.051 0.003 . 25 6 6 LYS HB2 H 1.771 0.002 . 26 6 6 LYS HG2 H 1.474 0 . 27 6 6 LYS HD2 H 1.624 0 . 28 7 7 ARG H H 7.631 0.001 . 29 7 7 ARG HA H 4.274 0.004 . 30 7 7 ARG HB2 H 1.567 0 . 31 7 7 ARG HB3 H 1.555 0.002 . 32 7 7 ARG HG2 H 1.496 0.001 . 33 7 7 ARG HE H 7.075 0 . 34 8 8 CYS H H 9.313 0.003 . 35 8 8 CYS HA H 4.654 0.001 . 36 8 8 CYS HB2 H 3.104 0.009 . 37 8 8 CYS HB3 H 2.989 0.003 . 38 9 9 CYS H H 8.726 0.004 . 39 9 9 CYS HA H 4.888 0.001 . 40 9 9 CYS HB2 H 2.876 0.004 . 41 9 9 CYS HB3 H 2.509 0.01 . 42 10 10 TYR H H 7.776 0.002 . 43 10 10 TYR HA H 4.775 0.002 . 44 10 10 TYR HB2 H 2.998 0.007 . 45 10 10 TYR HB3 H 2.803 0.002 . 46 10 10 TYR HD1 H 6.981 0.007 . 47 10 10 TYR HD2 H 6.792 0.002 . 48 11 11 LEU H H 8.824 0.002 . 49 11 11 LEU HA H 4.824 0.003 . 50 11 11 LEU HB2 H 1.848 0.004 . 51 11 11 LEU HG H 1.512 0.002 . 52 11 11 LEU HD1 H 0.712 0.003 . 53 12 12 ASP H H 8.422 0.001 . 54 12 12 ASP HA H 3.899 0 . 55 12 12 ASP HB2 H 3.276 0.008 . 56 12 12 ASP HB3 H 2.76 0.001 . 57 13 13 GLU H H 8.225 0.001 . 58 13 13 GLU HA H 3.855 0.003 . 59 13 13 GLU HB2 H 1.488 0 . 60 13 13 GLU HB3 H 1.693 0 . 61 13 13 GLU HG2 H 1.695 0.002 . 62 14 14 TYR H H 8.009 0.005 . 63 14 14 TYR HA H 4.406 0.001 . 64 14 14 TYR HB2 H 2.921 0.001 . 65 14 14 TYR HB3 H 2.734 0.001 . 66 14 14 TYR HD1 H 6.998 0.006 . 67 14 14 TYR HD2 H 6.718 0.001 . 68 15 15 GLY H H 7.662 0.002 . 69 15 15 GLY HA2 H 3.644 0.004 . 70 15 15 GLY HA3 H 3.415 0.004 . 71 16 16 CYS H H 8.802 0.002 . 72 16 16 CYS HA H 4.631 0.002 . 73 16 16 CYS HB2 H 3.288 0.001 . 74 16 16 CYS HB3 H 3.012 0.003 . 75 17 17 ILE H H 9.224 0.005 . 76 17 17 ILE HA H 3.95 0.002 . 77 17 17 ILE HB H 1.519 0.005 . 78 17 17 ILE HG12 H 0.964 0.004 . 79 17 17 ILE HG13 H 0.804 0.003 . 80 17 17 ILE HG2 H 1.42 0.003 . 81 17 17 ILE HD1 H 0.519 0.002 . 82 18 18 ARG H H 7.624 0.002 . 83 18 18 ARG HA H 4.645 0.003 . 84 18 18 ARG HB2 H 1.776 0.003 . 85 18 18 ARG HB3 H 1.676 0.002 . 86 18 18 ARG HG2 H 1.605 0.008 . 87 18 18 ARG HE H 7.179 0 . 88 19 19 CYS H H 8.969 0 . 89 19 19 CYS HA H 4.91 0.002 . 90 19 19 CYS HB2 H 3.541 0.011 . 91 19 19 CYS HB3 H 2.767 0.003 . 92 20 20 CYS H H 8.722 0.001 . 93 20 20 CYS HA H 4.471 0 . 94 20 20 CYS HB2 H 3.164 0.011 . 95 20 20 CYS HB3 H 2.586 0.007 . stop_ save_