data_11581 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structures and Localization of Potential Fusion Peptides and Pre-transmembrane Region of SARS-CoV: Implications in Membrane Fusion ; _BMRB_accession_number 11581 _BMRB_flat_file_name bmr11581.str _Entry_type original _Submission_date 2014-11-06 _Accession_date 2014-11-06 _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 Mahajan Mukesh . . 2 Bhattacharjya Surajit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 92 "13C chemical shifts" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 11580 'Fusion peptide in DPC micelles' 11582 'Internal fusion peptide in DPC micelles' stop_ _Original_release_date 2016-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structures and Localization of Potential Fusion Peptides and Pre-transmembrane Region of SARS-CoV: Implications in Membrane Fusion ; _Citation_status submitted _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 Mahajan Mukesh . . 2 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'Pre transmembrane domain in DPC micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pre transmembrane domain' $Pre_transmembrane_domain 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_Pre_transmembrane_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pre_transmembrane_domain _Molecular_mass 2378.794 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; LGKYEQYIKWPWYVWLGF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 GLY 3 3 LYS 4 4 TYR 5 5 GLU 6 6 GLN 7 7 TYR 8 8 ILE 9 9 LYS 10 10 TRP 11 11 PRO 12 12 TRP 13 13 TYR 14 14 VAL 15 15 TRP 16 16 LEU 17 17 GLY 18 18 PHE 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 $Pre_transmembrane_domain . . . . . . 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 $Pre_transmembrane_domain 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details 'Pre transmembrane domain in DPC micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pre_transmembrane_domain 0.5 mM 'natural abundance' DPC 125 mM '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_II _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_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH 4.7 . pH temperature 315 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' 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 'Pre transmembrane domain' _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 GLY H H 8.841 . 1 2 2 2 GLY HA2 H 4.085 . 2 3 2 2 GLY HA3 H 4.117 . 2 4 2 2 GLY CA C 45.430 . 1 5 3 3 LYS H H 8.422 . 1 6 3 3 LYS HA H 4.128 . 1 7 3 3 LYS HB2 H 1.634 . 2 8 3 3 LYS HB3 H 1.634 . 2 9 3 3 LYS HG2 H 1.250 . 2 10 3 3 LYS HG3 H 1.182 . 2 11 3 3 LYS CA C 57.632 . 1 12 4 4 TYR H H 8.311 . 1 13 4 4 TYR HA H 4.502 . 1 14 4 4 TYR HB2 H 3.157 . 2 15 4 4 TYR HB3 H 3.033 . 2 16 4 4 TYR HD1 H 7.067 . 1 17 4 4 TYR HD2 H 7.067 . 1 18 4 4 TYR HE1 H 6.821 . 1 19 4 4 TYR HE2 H 6.821 . 1 20 4 4 TYR CA C 59.372 . 1 21 5 5 GLU H H 8.262 . 1 22 5 5 GLU HA H 3.914 . 1 23 5 5 GLU HB2 H 2.020 . 2 24 5 5 GLU HB3 H 2.020 . 2 25 5 5 GLU HG2 H 2.313 . 2 26 5 5 GLU HG3 H 2.313 . 2 27 5 5 GLU CA C 57.524 . 1 28 6 6 GLN H H 8.090 . 1 29 6 6 GLN HA H 4.064 . 1 30 6 6 GLN HB2 H 1.910 . 2 31 6 6 GLN HB3 H 1.910 . 2 32 6 6 GLN CA C 60.370 . 1 33 7 7 TYR H H 7.587 . 1 34 7 7 TYR HA H 4.312 . 1 35 7 7 TYR HB2 H 3.139 . 2 36 7 7 TYR HB3 H 2.912 . 2 37 7 7 TYR HD1 H 6.962 . 1 38 7 7 TYR HD2 H 6.962 . 1 39 7 7 TYR HE1 H 6.776 . 1 40 7 7 TYR HE2 H 6.776 . 1 41 7 7 TYR CA C 59.680 . 1 42 8 8 ILE H H 7.504 . 1 43 8 8 ILE HA H 4.145 . 1 44 8 8 ILE HB H 1.968 . 1 45 8 8 ILE HG2 H 0.893 . 1 46 8 8 ILE CA C 60.725 . 1 47 9 9 LYS H H 7.462 . 1 48 9 9 LYS HA H 4.288 . 1 49 9 9 LYS HB2 H 1.804 . 2 50 9 9 LYS HB3 H 1.671 . 2 51 9 9 LYS HG2 H 1.273 . 2 52 9 9 LYS HD2 H 1.607 . 2 53 9 9 LYS HD3 H 1.607 . 2 54 9 9 LYS HE2 H 3.157 . 2 55 9 9 LYS HE3 H 3.157 . 2 56 9 9 LYS HZ H 6.926 . 1 57 9 9 LYS CA C 56.695 . 1 58 10 10 TRP H H 7.892 . 1 59 10 10 TRP HA H 4.770 . 1 60 10 10 TRP HB2 H 3.312 . 2 61 10 10 TRP HB3 H 3.163 . 2 62 10 10 TRP HD1 H 7.245 . 1 63 10 10 TRP HE1 H 10.331 . 1 64 10 10 TRP HE3 H 7.412 . 1 65 11 11 PRO HA H 4.125 . 1 66 11 11 PRO HD2 H 3.756 . 2 67 11 11 PRO HD3 H 3.756 . 2 68 11 11 PRO CA C 62.274 . 1 69 12 12 TRP H H 7.785 . 1 70 12 12 TRP HA H 4.326 . 1 71 12 12 TRP HB2 H 3.368 . 2 72 12 12 TRP HB3 H 3.287 . 2 73 12 12 TRP HD1 H 7.066 . 1 74 12 12 TRP HE1 H 10.474 . 1 75 12 12 TRP CA C 59.642 . 1 76 13 13 TYR H H 7.370 . 1 77 13 13 TYR HA H 4.197 . 1 78 13 13 TYR HE1 H 6.777 . 1 79 13 13 TYR HE2 H 6.777 . 1 80 13 13 TYR CA C 59.500 . 1 81 14 14 VAL H H 7.511 . 1 82 14 14 VAL HA H 3.752 . 1 83 14 14 VAL HB H 1.984 . 1 84 14 14 VAL HG1 H 0.833 . 2 85 14 14 VAL HG2 H 0.833 . 2 86 14 14 VAL CA C 65.347 . 1 87 15 15 TRP H H 7.815 . 1 88 15 15 TRP HA H 4.296 . 1 89 15 15 TRP CA C 59.405 . 1 90 16 16 LEU H H 7.795 . 1 91 16 16 LEU HA H 3.927 . 1 92 16 16 LEU HB2 H 1.732 . 2 93 16 16 LEU HB3 H 1.732 . 2 94 16 16 LEU HG H 1.461 . 1 95 16 16 LEU HD1 H 0.826 . 2 96 16 16 LEU HD2 H 0.826 . 2 97 16 16 LEU CA C 55.825 . 1 98 17 17 GLY H H 7.510 . 1 99 17 17 GLY HA2 H 3.929 . 2 100 17 17 GLY HA3 H 3.952 . 2 101 17 17 GLY CA C 45.415 . 1 102 18 18 PHE H H 7.652 . 1 103 18 18 PHE HA H 4.463 . 1 104 18 18 PHE HB2 H 3.076 . 2 105 18 18 PHE HB3 H 2.699 . 2 106 18 18 PHE HD1 H 7.206 . 1 107 18 18 PHE HD2 H 7.206 . 1 108 18 18 PHE CA C 57.776 . 1 stop_ save_