data_36074 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TK9 NMR structure in SDS micelle ; _BMRB_accession_number 36074 _BMRB_flat_file_name bmr36074.str _Entry_type original _Submission_date 2017-04-05 _Accession_date 2017-06-06 _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 A. . . 2 Bhunia A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-08 update BMRB 'update entry citation' 2018-04-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 36073 'TK9 NMR structure in DPC micelle' stop_ _Original_release_date 2017-06-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural insights of a self-assembling 9-residue peptide from the C-terminal tail of the SARS corona virus E-protein in DPC and SDS micelles: A combined high and low resolution spectroscopic study ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29038024 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ghosh Anirban . . 2 Bhattacharyya Dipita . . 3 Bhunia Anirban . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta Biomembr.' _Journal_name_full 'Biochimica et biophysica acta. Biomembranes' _Journal_volume 1860 _Journal_issue 2 _Journal_ISSN 0005-2736 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 335 _Page_last 346 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Self-Assembling Peptide From SARS-CoV E protein' _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 THR-VAL-TYR-VAL-TYR-SER-ARG-VAL-LYS _Molecular_mass 1116.310 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; TVYVYSRVK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 VAL 3 3 TYR 4 4 VAL 5 5 TYR 6 6 SER 7 7 ARG 8 8 VAL 9 9 LYS 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 'SARS coronavirus' 227859 Viruses . Betacoronavirus 'SARS-related coronavirus' 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 solution _Details '1.0 mM TK9, 55.55 M H2O, 200 mM [U-100% 2H] SDS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' SDS 200 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 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 SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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' 200 . mM pH 4.5 . pH pressure 1 . atm temperature 310 . 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 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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 1 1 THR HA H 4.123 0.003 1 2 1 1 THR HB H 3.910 0.080 1 3 1 1 THR HG2 H 1.240 0.004 1 4 2 2 VAL HA H 3.945 0.008 1 5 2 2 VAL HB H 2.033 0.055 1 6 2 2 VAL HG1 H 0.860 0.040 2 7 2 2 VAL HG2 H 0.771 0.001 2 8 3 3 TYR HA H 4.332 0.061 1 9 3 3 TYR HB2 H 3.090 0.004 2 10 3 3 TYR HB3 H 3.090 0.004 2 11 4 4 VAL HA H 3.694 0.008 1 12 4 4 VAL HB H 2.130 0.035 1 13 4 4 VAL HG1 H 1.040 0.004 2 14 4 4 VAL HG2 H 0.900 0.001 2 15 5 5 TYR HA H 4.201 0.041 1 16 5 5 TYR HB2 H 3.071 0.007 2 17 5 5 TYR HB3 H 3.071 0.007 2 18 6 6 SER HA H 4.195 0.003 1 19 6 6 SER HB2 H 3.881 0.019 2 20 6 6 SER HB3 H 3.881 0.019 2 21 7 7 ARG HA H 4.233 0.007 1 22 7 7 ARG HB2 H 1.830 0.003 2 23 7 7 ARG HB3 H 1.830 0.003 2 24 7 7 ARG HG2 H 1.590 0.003 2 25 7 7 ARG HG3 H 1.590 0.003 2 26 8 8 VAL HA H 3.994 0.008 1 27 8 8 VAL HB H 2.090 0.035 1 28 8 8 VAL HG1 H 0.950 0.004 2 29 8 8 VAL HG2 H 0.950 0.004 2 30 9 9 LYS HA H 4.204 0.006 1 31 9 9 LYS HB2 H 1.700 0.003 2 32 9 9 LYS HB3 H 1.700 0.003 2 33 9 9 LYS HG2 H 1.300 0.003 2 34 9 9 LYS HG3 H 1.300 0.003 2 35 9 9 LYS HD2 H 1.520 0.003 2 36 9 9 LYS HD3 H 1.520 0.003 2 stop_ save_