data_16700 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for gH626-639 fusion peptide from HSV-1 gH protein ; _BMRB_accession_number 16700 _BMRB_flat_file_name bmr16700.str _Entry_type new _Submission_date 2010-02-01 _Accession_date 2010-02-01 _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 Russo Luigi . . 2 Isernia Carla . . 3 Galdiero Stefania . . 4 Falanga Annarita . . 5 Vitiello Mariateresa . . 6 Raiola Luca . . 7 Pedone Carlo . . 8 Galdiero Massimiliano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 "coupling constants" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'complete entry citation' 2010-05-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Presence of a Single N-terminal Histidine Residue Enhances the Fusogenic Properties of a Membranotropic Peptide Derived from Herpes Simplex Virus Type 1 Glycoprotein H.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20348105 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Galdiero Stefania . . 2 Falanga Annarita . . 3 Vitiello Mariateresa . . 4 Raiola Luca . . 5 Russo Luigi . . 6 Pedone Carlo . . 7 Isernia Carla . . 8 Galdiero Massimiliano . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17123 _Page_last 17136 _Year 2010 _Details . loop_ _Keyword 'HSV-1 glycoprotein H' 'Fusion peptide' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HSV-1 gH protein, gH626-639 fusion peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HSV-1 gH protein, gH626-639 fusion peptide' $HSV-1_gH_protein,_gH626-639_fusion_peptide stop_ _System_molecular_weight 1560.7 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'HSV-1 gH protein, gH626-639 fusion peptide' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HSV-1_gH_protein,_gH626-639_fusion_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HSV-1_gH_protein,_gH626-639_fusion_peptide _Molecular_mass 1560.7 _Mol_thiol_state 'not present' loop_ _Biological_function 'membrane fusion peptide' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence GLASTLTRWAHYNA loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 626 GLY 2 627 LEU 3 628 ALA 4 629 SER 5 630 THR 6 631 LEU 7 632 THR 8 633 ARG 9 634 TRP 10 635 ALA 11 636 HIS 12 637 TYR 13 638 ASN 14 639 ALA 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 $HSV-1_gH_protein,_gH626-639_fusion_peptide 'Human herpesvirus 1' 10298 Viruses . Simplexvirus 'Human herpesvirus 1' 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 $HSV-1_gH_protein,_gH626-639_fusion_peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_gH626-639 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSV-1_gH_protein,_gH626-639_fusion_peptide 1 mM 'natural abundance' TFE 80 '% v/v' '[U-99% 2H]' H2O 20 '% v/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _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_gH626-639 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_gH626-639 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_gH626-639 save_ ####################### # Sample conditions # ####################### save_sample_condition_gH626-639 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 300 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_gH626-639 _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 TFE H 1 'methylene protons' ppm 3.88 internal direct . . . 1 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_gH626-639 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_gH626-639 stop_ _Sample_conditions_label $sample_condition_gH626-639 _Chem_shift_reference_set_label $chemical_shift_gH626-639 _Mol_system_component_name 'HSV-1 gH protein, gH626-639 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 1 626 1 GLY HA2 H 3.99 0.01 2 2 626 1 GLY HA3 H 3.83 0.01 2 3 627 2 LEU H H 8.47 0.01 1 4 627 2 LEU HA H 4.22 0.01 1 5 627 2 LEU HB2 H 1.67 0.01 1 6 627 2 LEU HB3 H 1.67 0.01 1 7 627 2 LEU HD1 H 0.94 0.01 1 8 627 2 LEU HD2 H 0.94 0.01 1 9 627 2 LEU HG H 1.67 0.01 1 10 628 3 ALA H H 8.23 0.01 1 11 628 3 ALA HA H 4.16 0.01 1 12 628 3 ALA HB H 1.47 0.01 1 13 629 4 SER H H 8.11 0.01 1 14 629 4 SER HA H 4.22 0.01 1 15 629 4 SER HB2 H 4.03 0.01 2 16 629 4 SER HB3 H 3.95 0.01 2 17 630 5 THR H H 7.83 0.01 1 18 630 5 THR HA H 4.06 0.01 1 19 630 5 THR HB H 4.32 0.01 1 20 630 5 THR HG2 H 1.21 0.01 1 21 631 6 LEU H H 8.27 0.01 1 22 631 6 LEU HA H 4.27 0.01 1 23 631 6 LEU HB2 H 1.85 0.01 1 24 631 6 LEU HB3 H 1.85 0.01 1 25 631 6 LEU HD1 H 0.92 0.01 2 26 631 6 LEU HD2 H 0.89 0.01 2 27 631 6 LEU HG H 1.67 0.01 1 28 632 7 THR H H 7.88 0.01 1 29 632 7 THR HA H 4.09 0.01 1 30 632 7 THR HB H 4.30 0.01 1 31 632 7 THR HG2 H 1.30 0.01 1 32 633 8 ARG H H 7.76 0.01 1 33 633 8 ARG HA H 4.11 0.01 1 34 633 8 ARG HB2 H 1.95 0.01 1 35 633 8 ARG HB3 H 1.95 0.01 1 36 633 8 ARG HD2 H 3.14 0.01 1 37 633 8 ARG HD3 H 3.14 0.01 1 38 633 8 ARG HE H 6.96 0.01 1 39 633 8 ARG HG2 H 1.65 0.01 2 40 633 8 ARG HG3 H 1.58 0.01 2 41 634 9 TRP H H 8.15 0.01 1 42 634 9 TRP HA H 4.48 0.01 1 43 634 9 TRP HB2 H 3.50 0.01 2 44 634 9 TRP HB3 H 3.36 0.01 2 45 634 9 TRP HD1 H 7.17 0.01 1 46 634 9 TRP HE1 H 9.48 0.01 1 47 634 9 TRP HE3 H 7.59 0.01 1 48 634 9 TRP HH2 H 7.18 0.01 1 49 634 9 TRP HZ2 H 7.40 0.01 1 50 634 9 TRP HZ3 H 7.06 0.01 1 51 635 10 ALA H H 8.35 0.01 1 52 635 10 ALA HA H 4.03 0.01 1 53 635 10 ALA HB H 1.41 0.01 1 54 636 11 HIS H H 7.79 0.01 1 55 636 11 HIS HA H 4.46 0.01 1 56 636 11 HIS HB2 H 3.27 0.01 2 57 636 11 HIS HB3 H 3.16 0.01 2 58 636 11 HIS HD2 H 7.09 0.01 1 59 636 11 HIS HE1 H 8.38 0.01 1 60 637 12 TYR H H 7.86 0.01 1 61 637 12 TYR HA H 4.46 0.01 1 62 637 12 TYR HB2 H 3.10 0.01 2 63 637 12 TYR HB3 H 2.95 0.01 2 64 637 12 TYR HD1 H 7.14 0.01 1 65 637 12 TYR HD2 H 7.14 0.01 1 66 637 12 TYR HE1 H 6.80 0.01 1 67 637 12 TYR HE2 H 6.80 0.01 1 68 638 13 ASN H H 7.77 0.01 1 69 638 13 ASN HA H 4.64 0.01 1 70 638 13 ASN HB2 H 2.57 0.01 2 71 638 13 ASN HB3 H 2.31 0.01 2 72 638 13 ASN HD21 H 6.83 0.01 2 73 638 13 ASN HD22 H 5.95 0.01 2 74 639 14 ALA H H 7.59 0.01 1 75 639 14 ALA HA H 4.32 0.01 1 76 639 14 ALA HB H 1.40 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_gH626-639 _Saveframe_category coupling_constants _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D DQF-COSY' stop_ _Sample_conditions_label $sample_condition_gH626-639 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'HSV-1 gH protein, gH626-639 fusion peptide' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 LEU H 2 LEU HA 7.3 . . . 2 3JHNHA 3 ALA H 3 ALA HA 5.7 . . . 3 3JHNHA 4 SER H 4 SER HA 4.0 . . . 4 3JHNHA 5 THR H 5 THR HA 6.2 . . . 5 3JHNHA 6 LEU H 6 LEU HA 7.3 . . . 6 3JHNHA 7 THR H 7 THR HA 5.9 . . . 7 3JHNHA 8 ARG H 8 ARG HA 5.7 . . . 8 3JHNHA 10 ALA H 10 ALA HA 7.2 . . . 9 3JHNHA 13 ASN H 13 ASN HA 7.6 . . . 10 3JHNHA 14 ALA H 14 ALA HA 7.2 . . . stop_ save_