data_6954 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of influenza HA fusion peptide mutant W14A in DPC in pH5 ; _BMRB_accession_number 6954 _BMRB_flat_file_name bmr6954.str _Entry_type original _Submission_date 2006-01-27 _Accession_date 2006-01-27 _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 Tamm L. K. . 2 Lai A. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-26 original author . stop_ _Original_release_date 2006-04-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Fusion peptide of influenza hemagglutinin requires a fixed angle boomerang structure for activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16407195 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lai A. L. . 2 Park H. . . 3 White J. M. . 4 Tamm L. K. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5760 _Page_last 5770 _Year 2006 _Details . loop_ _Keyword 'fusion peptide' HA stop_ save_ ################################## # Molecular system description # ################################## save_system_Hemagglutinin _Saveframe_category molecular_system _Mol_system_name Hemagglutinin _Abbreviation_common Hemagglutinin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hemagglutinin $Hemagglutinin stop_ _System_molecular_weight . _System_physical_state 'molten globule' _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Hemagglutinin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hemagglutinin _Abbreviation_common Hemagglutinin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; GLFGAIAGFIENGAEGMIDG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PHE 4 GLY 5 ALA 6 ILE 7 ALA 8 GLY 9 PHE 10 ILE 11 GLU 12 ASN 13 GLY 14 ALA 15 GLU 16 GLY 17 MET 18 ILE 19 ASP 20 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2DCI "Nmr Structure Of Influenza Ha Fusion Peptide Mutant W14a In Dpc In Ph5" 100.00 20 100.00 100.00 7.93e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hemagglutinin 'INFLUENZA (X11)' 11320 Viruses Orthomyxoviridae 'Influenza virus type A' 'Influenza A virus (X11)' 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 $Hemagglutinin 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hemagglutinin 2 mM . d38-DPC 400 mM . 'd4-acetic acid' 20 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Task refinement stop_ _Details 'Luginbuhl, P., Guntert, P., Billeter, M. & Wuthrich K.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal perpendicular 1.0 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Hemagglutinin _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 GLY HA2 H 3.938 0.001 2 2 . 1 GLY HA3 H 4.014 0.001 2 3 . 2 LEU HA H 4.101 0.004 1 4 . 2 LEU HG H 1.576 0.007 1 5 . 2 LEU H H 9.392 0.016 1 6 . 2 LEU HB2 H 1.702 0.001 1 7 . 2 LEU HD1 H 0.857 0.003 1 8 . 2 LEU HD2 H 0.943 0.001 1 9 . 3 PHE HA H 4.235 0.003 1 10 . 3 PHE HB2 H 3.209 0.003 2 11 . 3 PHE HB3 H 3.155 0.003 2 12 . 3 PHE H H 8.981 0.002 1 13 . 3 PHE HD1 H 7.275 0.003 1 14 . 3 PHE HE1 H 7.275 0.003 1 15 . 4 GLY HA2 H 3.771 0.003 2 16 . 4 GLY HA3 H 3.788 0.002 2 17 . 4 GLY H H 8.531 0.001 1 18 . 5 ALA HA H 4.267 0.006 1 19 . 5 ALA H H 8.195 0.002 1 20 . 5 ALA HB H 1.550 0.001 1 21 . 6 ILE HA H 3.778 0.002 1 22 . 6 ILE HB H 1.986 0.002 1 23 . 6 ILE HG12 H 1.898 0.002 2 24 . 6 ILE HG13 H 1.078 0.002 2 25 . 6 ILE H H 8.155 0.004 1 26 . 6 ILE HD1 H 0.845 0.002 1 27 . 6 ILE HG2 H 0.947 0.004 1 28 . 7 ALA HA H 3.923 0.003 1 29 . 7 ALA H H 8.536 0.003 1 30 . 7 ALA HB H 1.373 0.003 1 31 . 8 GLY H H 8.202 0.002 1 32 . 8 GLY HA2 H 3.918 0.003 1 33 . 8 GLY HA3 H 3.918 0.003 1 34 . 9 PHE HA H 4.450 0.015 1 35 . 9 PHE H H 7.909 0.002 1 36 . 9 PHE HB2 H 3.303 0.002 1 37 . 9 PHE HB3 H 3.303 0.002 1 38 . 9 PHE HD1 H 7.256 0.001 1 39 . 9 PHE HE1 H 7.256 0.001 1 40 . 10 ILE HA H 3.650 0.003 1 41 . 10 ILE HB H 2.047 0.003 1 42 . 10 ILE H H 8.172 0.004 1 43 . 10 ILE HD1 H 0.886 0.004 1 44 . 10 ILE HG12 H 1.281 0.004 1 45 . 10 ILE HG13 H 1.281 0.004 1 46 . 10 ILE HG2 H 0.931 0.005 1 47 . 11 GLU HA H 3.991 0.005 1 48 . 11 GLU HG2 H 2.477 0.005 2 49 . 11 GLU HG3 H 2.352 0.003 2 50 . 11 GLU H H 8.395 0.003 1 51 . 11 GLU HB2 H 2.121 0.002 1 52 . 11 GLU HB3 H 2.121 0.002 1 53 . 12 ASN HA H 4.657 0.004 1 54 . 12 ASN HD21 H 6.901 0.001 2 55 . 12 ASN HD22 H 7.659 0.002 2 56 . 12 ASN H H 8.084 0.002 1 57 . 12 ASN HB2 H 2.814 0.003 1 58 . 13 GLY H H 8.178 0.002 1 59 . 13 GLY HA2 H 3.784 0.004 1 60 . 13 GLY HA3 H 3.784 0.004 1 61 . 14 ALA HA H 3.936 0.006 1 62 . 14 ALA H H 8.424 0.002 1 63 . 14 ALA HB H 1.379 0.003 1 64 . 15 GLU HA H 4.033 0.004 1 65 . 15 GLU HG2 H 2.428 0.004 2 66 . 15 GLU HG3 H 2.345 0.004 2 67 . 15 GLU H H 8.233 0.001 1 68 . 15 GLU HB2 H 2.106 0.012 1 69 . 15 GLU HB3 H 2.106 0.012 1 70 . 16 GLY H H 8.182 0.003 1 71 . 16 GLY HA2 H 3.962 0.003 1 72 . 16 GLY HA3 H 3.962 0.003 1 73 . 17 MET HA H 4.392 0.007 1 74 . 17 MET HB2 H 2.163 0.006 2 75 . 17 MET HB3 H 2.113 0.003 2 76 . 17 MET HG2 H 2.570 0.003 2 77 . 17 MET HG3 H 2.646 0.004 2 78 . 17 MET H H 7.933 0.002 1 79 . 18 ILE HA H 4.146 0.005 1 80 . 18 ILE HB H 1.920 0.004 1 81 . 18 ILE HG12 H 1.542 0.002 2 82 . 18 ILE HG13 H 1.174 0.004 2 83 . 18 ILE H H 7.849 0.002 1 84 . 18 ILE HD1 H 0.861 0.004 1 85 . 18 ILE HG2 H 0.921 0.002 1 86 . 19 ASP HA H 4.607 0.002 1 87 . 19 ASP H H 8.362 0.003 1 88 . 19 ASP HB2 H 2.735 0.002 1 89 . 20 GLY H H 8.331 0.001 1 90 . 20 GLY HA2 H 3.987 0.003 1 91 . 20 GLY HA3 H 3.987 0.003 1 stop_ save_