data_11582 ####################### # 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 11582 _BMRB_flat_file_name bmr11582.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" 94 "13C chemical shifts" 15 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' 11581 'Pre-transmembrane domain 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 'Internal fusion peptide in DPC micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Internal fusion peptide' $Internal_fusion_peptide 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_Internal_fusion_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Internal_fusion_peptide _Molecular_mass 1816.184 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; GAALQIPFAMQMAYRF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 ALA 4 4 LEU 5 5 GLN 6 6 ILE 7 7 PRO 8 8 PHE 9 9 ALA 10 10 MET 11 11 GLN 12 12 MET 13 13 ALA 14 14 TYR 15 15 ARG 16 16 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 $Internal_fusion_peptide . . . . . . 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 $Internal_fusion_peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details 'Internal fusion peptide in DPC micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Internal_fusion_peptide 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' 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 'Internal fusion peptide' _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 GLY HA2 H 3.867 . 2 2 1 1 GLY HA3 H 3.851 . 2 3 1 1 GLY H H 8.814 . 1 4 1 1 GLY CA C 43.085 . 1 5 2 2 ALA H H 8.816 . 1 6 2 2 ALA HA H 4.277 . 1 7 2 2 ALA HB H 1.381 . 1 8 2 2 ALA CA C 52.796 . 1 9 3 3 ALA H H 8.528 . 1 10 3 3 ALA HA H 4.224 . 1 11 3 3 ALA HB H 1.378 . 1 12 3 3 ALA CA C 52.851 . 1 13 4 4 LEU H H 8.031 . 1 14 4 4 LEU HA H 4.277 . 1 15 4 4 LEU HB2 H 1.650 . 2 16 4 4 LEU HB3 H 1.650 . 2 17 4 4 LEU HG H 1.571 . 1 18 4 4 LEU HD1 H 0.897 . 2 19 4 4 LEU HD2 H 0.897 . 2 20 4 4 LEU CA C 55.165 . 1 21 5 5 GLN H H 8.191 . 1 22 5 5 GLN HA H 4.448 . 1 23 5 5 GLN HB2 H 1.969 . 2 24 5 5 GLN HB3 H 2.136 . 2 25 5 5 GLN HG2 H 2.320 . 2 26 5 5 GLN HG3 H 2.320 . 2 27 5 5 GLN CA C 55.140 . 1 28 6 6 ILE H H 8.213 . 1 29 6 6 ILE HA H 4.204 . 1 30 6 6 ILE HB H 1.964 . 1 31 6 6 ILE HG12 H 1.149 . 2 32 6 6 ILE HG13 H 1.149 . 2 33 6 6 ILE HG2 H 0.914 . 1 34 6 6 ILE HD1 H 0.862 . 1 35 6 6 ILE CA C 61.542 . 1 36 7 7 PRO HA H 3.871 . 1 37 7 7 PRO HB2 H 1.868 . 2 38 7 7 PRO HB3 H 2.341 . 2 39 7 7 PRO HG2 H 2.018 . 2 40 7 7 PRO HG3 H 1.973 . 2 41 7 7 PRO HD2 H 3.652 . 2 42 7 7 PRO HD3 H 3.652 . 2 43 7 7 PRO CA C 68.323 . 1 44 8 8 PHE H H 8.171 . 1 45 8 8 PHE HA H 4.374 . 1 46 8 8 PHE HB2 H 3.132 . 2 47 8 8 PHE HB3 H 3.284 . 2 48 8 8 PHE HD1 H 7.236 . 1 49 8 8 PHE HD2 H 7.247 . 1 50 8 8 PHE HE1 H 7.310 . 1 51 8 8 PHE HE2 H 7.310 . 1 52 8 8 PHE HZ H 7.436 . 1 53 8 8 PHE CA C 58.413 . 1 54 9 9 ALA H H 8.486 . 1 55 9 9 ALA HA H 3.984 . 1 56 9 9 ALA HB H 1.442 . 1 57 9 9 ALA CA C 53.999 . 1 58 10 10 MET H H 7.990 . 1 59 10 10 MET HA H 4.149 . 1 60 10 10 MET HB2 H 2.082 . 2 61 10 10 MET HB3 H 2.033 . 2 62 10 10 MET HG2 H 2.613 . 2 63 10 10 MET HG3 H 2.462 . 2 64 10 10 MET CA C 55.967 . 1 65 11 11 GLN H H 7.976 . 1 66 11 11 GLN HA H 4.207 . 1 67 11 11 GLN HB2 H 2.089 . 2 68 11 11 GLN HB3 H 1.925 . 2 69 11 11 GLN HG2 H 2.419 . 2 70 11 11 GLN HG3 H 2.256 . 2 71 11 11 GLN CA C 57.289 . 1 72 12 12 MET H H 7.991 . 1 73 12 12 MET HA H 3.988 . 1 74 12 12 MET HB2 H 2.095 . 2 75 12 12 MET HB3 H 2.095 . 2 76 12 12 MET HG2 H 2.422 . 2 77 12 12 MET HG3 H 2.320 . 2 78 13 13 ALA H H 7.996 . 1 79 13 13 ALA HA H 4.051 . 1 80 13 13 ALA HB H 1.436 . 1 81 13 13 ALA CA C 54.164 . 1 82 14 14 TYR H H 7.895 . 1 83 14 14 TYR HA H 4.247 . 1 84 14 14 TYR HB2 H 3.056 . 2 85 14 14 TYR HB3 H 3.056 . 2 86 14 14 TYR HD1 H 7.064 . 1 87 14 14 TYR HD2 H 7.052 . 1 88 14 14 TYR HE1 H 6.784 . 1 89 14 14 TYR HE2 H 6.784 . 1 90 14 14 TYR CA C 60.720 . 1 91 15 15 ARG H H 7.675 . 1 92 15 15 ARG HA H 4.001 . 1 93 15 15 ARG HB2 H 1.643 . 2 94 15 15 ARG HB3 H 1.720 . 2 95 15 15 ARG HG2 H 1.371 . 2 96 15 15 ARG HG3 H 1.465 . 2 97 15 15 ARG HD2 H 3.039 . 2 98 15 15 ARG HD3 H 3.039 . 2 99 15 15 ARG HE H 7.346 . 1 100 15 15 ARG CA C 58.001 . 1 101 16 16 PHE H H 7.809 . 1 102 16 16 PHE HA H 4.423 . 1 103 16 16 PHE HB2 H 2.971 . 2 104 16 16 PHE HB3 H 3.248 . 2 105 16 16 PHE HD1 H 7.226 . 1 106 16 16 PHE HD2 H 7.259 . 1 107 16 16 PHE HE1 H 7.316 . 1 108 16 16 PHE HE2 H 7.328 . 1 109 16 16 PHE CA C 59.553 . 1 stop_ save_