data_15648 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift and NMR structure of Herpes simplex virus type 1 (HSV-1)fusion peptide R642S gH626-644 ; _BMRB_accession_number 15648 _BMRB_flat_file_name bmr15648.str _Entry_type new _Submission_date 2008-02-03 _Accession_date 2008-02-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Raiola Luca . . 2 Falanga Annarita . . 3 Isernia Carla . . 4 Galdiero Stefania . . 5 Fattorusso Roberto . . 6 Pedone Carlo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15647 'HSV-1 gH protein, gH626-644 fusion peptide' 15649 HSV-1_gH_protein,_L627S_gH626-644_fusion_peptide stop_ save_ ############################# # Citation for this entry # ############################# save_R642S__gH626-644_peptide _Saveframe_category entry_citation _Citation_title 'Analysis of a membrane interacting region of herpes simplex virus type 1 glycoprotein H' _Citation_status published _Citation_type journal _PubMed_ID 18678872 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 Fattorusso Roberto . . 6 Browne Helena . . 7 Pedone Carlo . . 8 Isernia Carla . . 9 Galdiero Massimiliano . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of Biological Chemistry' _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year 2008 loop_ _Keyword 'fusion peptide' 'Herpes virus' 'NMR structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HSV-1 gH protein, R642S gH626-644 fusion peptide' loop_ _Mol_system_component_name _Mol_label 'HSV-1 gH protein, R642S gH626-644 fusion peptide' $HSV-1_gH_protein,_R642S_gH626-644_fusion_peptide stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_HSV-1_gH_protein,_R642S_gH626-644_fusion_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HSV-1_gH_protein,_R642S_gH626-644_fusion_peptide _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence GLASTLTRWAHYNALISAF loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 ALA 4 SER 5 THR 6 LEU 7 THR 8 ARG 9 TRP 10 ALA 11 HIS 12 TYR 13 ASN 14 ALA 15 LEU 16 ILE 17 SER 18 ALA 19 PHE stop_ 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,_R642S_gH626-644_fusion_peptide . 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,_R642S_gH626-644_fusion_peptide 'chemical synthesis' . . . . ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_R642S_gH626-644 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 80 v/v '[U-99% 2H]' H2O 20 v/v 'natural abundance' $HSV-1_gH_protein,_R642S_gH626-644_fusion_peptide 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY,_CYANA _Saveframe_category software _Name XEASY,_CYANA loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $R642S_gH626-644 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $R642S_gH626-644 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $R642S_gH626-644 save_ ####################### # Sample conditions # ####################### save_R642S_gH626-644_conditions _Saveframe_category sample_conditions 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_R642S_gH626-644_shift_reference_1 _Saveframe_category chemical_shift_reference 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_R642S_gH626-644_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $XEASY,_CYANA stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $R642S_gH626-644 stop_ _Sample_conditions_label $R642S_gH626-644_conditions _Chem_shift_reference_set_label $R642S_gH626-644_shift_reference_1 _Mol_system_component_name 'HSV-1 gH protein, R642S gH626-644 fusion peptide' 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 4.000 0.004 . 2 1 1 GLY HA3 H 3.863 0.005 2 3 2 2 LEU H H 8.543 0.002 1 4 2 2 LEU HA H 4.207 0.004 1 5 2 2 LEU HB2 H 1.717 0.000 2 6 2 2 LEU HB3 H 1.717 0.000 2 7 2 2 LEU HD1 H 0.968 0.000 . 8 2 2 LEU HD2 H 0.968 0.000 . 9 2 2 LEU HG H 1.663 0.006 1 10 3 3 ALA H H 8.284 0.002 1 11 3 3 ALA HA H 4.154 0.000 1 12 3 3 ALA HB H 1.478 0.000 . 13 4 4 SER H H 8.226 0.004 1 14 4 4 SER HA H 4.200 0.003 1 15 4 4 SER HB2 H 4.049 0.000 2 16 4 4 SER HB3 H 3.966 0.002 2 17 5 5 THR H H 7.840 0.002 1 18 5 5 THR HA H 4.036 0.003 1 19 5 5 THR HB H 4.342 0.003 1 20 5 5 THR HG2 H 1.211 0.000 . 21 6 6 LEU H H 8.492 0.002 1 22 6 6 LEU HA H 4.293 0.000 1 23 6 6 LEU HB2 H 1.866 0.000 2 24 6 6 LEU HB3 H 1.866 0.000 2 25 6 6 LEU HD1 H 0.951 0.000 . 26 6 6 LEU HD2 H 0.893 0.000 . 27 6 6 LEU HG H 1.701 0.000 1 28 7 7 THR H H 8.035 0.001 1 29 7 7 THR HA H 4.091 0.003 1 30 7 7 THR HB H 4.322 0.003 1 31 7 7 THR HG2 H 1.318 0.000 . 32 8 8 ARG H H 7.921 0.001 1 33 8 8 ARG HA H 4.105 0.003 1 34 8 8 ARG HB2 H 2.034 0.006 2 35 8 8 ARG HB3 H 2.034 0.006 2 36 8 8 ARG HD2 H 3.205 0.023 2 37 8 8 ARG HD3 H 3.205 0.023 2 38 8 8 ARG HE H 6.958 0.005 1 39 8 8 ARG HG2 H 1.802 0.005 2 40 8 8 ARG HG3 H 1.603 0.004 2 41 9 9 TRP H H 8.421 0.004 1 42 9 9 TRP HA H 4.511 0.005 1 43 9 9 TRP HB2 H 3.565 0.006 2 44 9 9 TRP HB3 H 3.420 0.005 2 45 9 9 TRP HD1 H 7.181 0.007 1 46 9 9 TRP HE1 H 9.540 0.003 1 47 9 9 TRP HE3 H 7.630 0.001 1 48 9 9 TRP HH2 H 7.203 0.002 1 49 9 9 TRP HZ2 H 7.431 0.005 1 50 9 9 TRP HZ3 H 7.060 0.002 1 51 10 10 ALA H H 8.834 0.002 1 52 10 10 ALA HA H 3.937 0.008 1 53 10 10 ALA HB H 1.535 0.003 . 54 11 11 HIS H H 7.981 0.002 1 55 11 11 HIS HA H 4.331 0.000 1 56 11 11 HIS HB2 H 3.315 0.003 2 57 11 11 HIS HB3 H 3.315 0.003 2 58 11 11 HIS HD1 H 8.403 0.000 1 59 11 11 HIS HD2 H 7.222 0.004 1 60 11 11 HIS HE1 H 8.105 0.512 1 61 12 12 TYR H H 8.380 0.002 1 62 12 12 TYR HA H 4.305 0.004 1 63 12 12 TYR HB2 H 3.109 0.005 2 64 12 12 TYR HB3 H 3.109 0.005 2 65 12 12 TYR HD1 H 7.036 0.008 3 66 12 12 TYR HD2 H 7.036 0.008 3 67 12 12 TYR HE1 H 6.776 0.004 3 68 12 12 TYR HE2 H 6.776 0.004 3 69 13 13 ASN H H 8.137 0.001 1 70 13 13 ASN HA H 4.204 0.003 1 71 13 13 ASN HB2 H 2.377 0.006 2 72 13 13 ASN HB3 H 2.377 0.006 2 73 13 13 ASN HD21 H 6.627 0.004 2 74 13 13 ASN HD22 H 5.348 0.000 2 75 14 14 ALA H H 7.792 0.002 1 76 14 14 ALA HA H 4.046 0.000 1 77 14 14 ALA HB H 1.446 0.000 . 78 15 15 LEU H H 7.701 0.004 1 79 15 15 LEU HA H 4.134 0.002 1 80 15 15 LEU HB2 H 1.783 0.005 2 81 15 15 LEU HB3 H 1.783 0.005 2 82 15 15 LEU HD1 H 0.886 0.000 . 83 15 15 LEU HD2 H 0.886 0.000 . 84 15 15 LEU HG H 1.674 0.004 1 85 16 16 ILE H H 7.697 0.006 1 86 16 16 ILE HA H 3.997 0.000 1 87 16 16 ILE HB H 1.861 0.003 1 88 16 16 ILE HD1 H 0.742 0.000 . 89 16 16 ILE HG12 H 1.340 0.000 2 90 16 16 ILE HG13 H 1.177 0.016 2 91 16 16 ILE HG2 H 0.811 0.000 . 92 17 17 SER H H 7.634 0.000 1 93 17 17 SER HA H 4.351 0.004 1 94 17 17 SER HB2 H 3.949 0.005 2 95 17 17 SER HB3 H 3.949 0.005 2 96 18 18 ALA H H 7.573 0.002 1 97 18 18 ALA HA H 4.273 0.003 1 98 18 18 ALA HB H 1.328 0.003 . 99 19 19 PHE H H 7.601 0.005 1 100 19 19 PHE HA H 4.651 0.007 1 101 19 19 PHE HB2 H 3.220 0.008 2 102 19 19 PHE HB3 H 3.086 0.001 2 103 19 19 PHE HD1 H 7.277 0.003 3 104 19 19 PHE HD2 H 7.277 0.003 3 105 19 19 PHE HE1 H 7.225 0.004 3 106 19 19 PHE HE2 H 7.225 0.004 3 107 19 19 PHE HZ H 7.225 0.002 1 stop_ save_