data_15649 ####################### # 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 L627S gH626-644 mutation L(627)S ; _BMRB_accession_number 15649 _BMRB_flat_file_name bmr15649.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" 106 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' 15648 'HSV-1 gH protein, R642S gH626-644 fusion peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_L627S__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 PROTEIN loop_ _Mol_system_component_name _Mol_label HSV-1_gH_protein,_L627S_gH626-644_fusion_peptide $HSV-1_gH_protein,_L627S_gH626-644_fusion_peptide stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_HSV-1_gH_protein,_L627S_gH626-644_fusion_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HSV-1_gH_protein,_L627S_gH626-644_fusion_peptide _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence GSASTLTRWAHYNALIRAF loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 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 ARG 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,_L627S_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,_L627S_gH626-644_fusion_peptide 'chemical synthesis' . . . . ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_L627S_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,_L627S_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 $L627S_gH626-644 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $L627S_gH626-644 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $L627S_gH626-644 save_ ####################### # Sample conditions # ####################### save_L627S_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_L627S_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_L627S_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 $L627S_gH626-644 stop_ _Sample_conditions_label $L627S_gH626-644_conditions _Chem_shift_reference_set_label $L627S_gH626-644_shift_reference_1 _Mol_system_component_name HSV-1_gH_protein,_L627S_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 2 2 SER H H 8.463 0.000 1 2 2 2 SER HA H 4.556 0.003 1 3 2 2 SER HB2 H 4.008 0.000 2 4 2 2 SER HB3 H 3.894 0.000 2 5 3 3 ALA H H 8.451 0.000 1 6 3 3 ALA HA H 4.275 0.000 1 7 3 3 ALA HB H 1.498 0.001 . 8 4 4 SER H H 8.206 0.000 1 9 4 4 SER HA H 4.252 0.000 1 10 4 4 SER HB2 H 3.996 0.000 2 11 4 4 SER HB3 H 3.960 0.000 2 12 5 5 THR H H 7.762 0.000 1 13 5 5 THR HA H 4.025 0.000 1 14 5 5 THR HB H 4.247 0.003 1 15 5 5 THR HG2 H 1.194 0.001 . 16 6 6 LEU H H 7.949 0.000 1 17 6 6 LEU HA H 4.277 0.002 1 18 6 6 LEU HB2 H 1.814 0.027 2 19 6 6 LEU HB3 H 1.814 0.027 2 20 6 6 LEU HD1 H 0.983 0.001 . 21 6 6 LEU HD2 H 0.939 0.000 . 22 6 6 LEU HG H 1.767 0.000 1 23 7 7 THR H H 7.927 0.001 1 24 7 7 THR HA H 4.087 0.005 1 25 7 7 THR HB H 4.303 0.002 1 26 7 7 THR HG2 H 1.317 0.002 . 27 8 8 ARG H H 7.854 0.001 1 28 8 8 ARG HA H 4.100 0.000 1 29 8 8 ARG HB2 H 1.951 0.006 2 30 8 8 ARG HB3 H 1.951 0.006 2 31 8 8 ARG HD2 H 3.128 0.001 2 32 8 8 ARG HD3 H 3.128 0.001 2 33 8 8 ARG HE H 6.941 0.000 1 34 8 8 ARG HG2 H 1.702 0.005 2 35 8 8 ARG HG3 H 1.541 0.004 2 36 9 9 TRP H H 8.236 0.003 1 37 9 9 TRP HA H 4.548 0.004 1 38 9 9 TRP HB2 H 3.506 0.003 2 39 9 9 TRP HB3 H 3.408 0.003 2 40 9 9 TRP HD1 H 7.197 0.000 1 41 9 9 TRP HE1 H 9.437 0.000 1 42 9 9 TRP HE3 H 7.641 0.002 1 43 9 9 TRP HH2 H 7.164 0.000 1 44 9 9 TRP HZ2 H 7.404 0.000 1 45 9 9 TRP HZ3 H 7.047 0.003 1 46 10 10 ALA H H 8.547 0.000 1 47 10 10 ALA HA H 4.014 0.000 1 48 10 10 ALA HB H 1.472 0.004 . 49 11 11 HIS H H 7.866 0.000 1 50 11 11 HIS HA H 4.379 0.000 1 51 11 11 HIS HB2 H 3.299 0.000 2 52 11 11 HIS HB3 H 3.299 0.000 2 53 11 11 HIS HD2 H 7.198 0.002 1 54 11 11 HIS HE1 H 8.389 0.003 1 55 12 12 TYR H H 8.185 0.000 1 56 12 12 TYR HA H 4.340 0.000 1 57 12 12 TYR HB2 H 3.130 0.000 2 58 12 12 TYR HB3 H 3.130 0.000 2 59 12 12 TYR HD1 H 7.095 0.000 3 60 12 12 TYR HD2 H 7.095 0.000 3 61 12 12 TYR HE1 H 6.799 0.000 3 62 12 12 TYR HE2 H 6.799 0.000 3 63 13 13 ASN H H 8.487 0.000 1 64 13 13 ASN HA H 4.333 0.006 1 65 13 13 ASN HB2 H 2.625 0.001 2 66 13 13 ASN HB3 H 2.625 0.001 2 67 13 13 ASN HD21 H 6.974 0.000 2 68 13 13 ASN HD22 H 6.714 0.000 2 69 14 14 ALA H H 7.621 0.000 1 70 14 14 ALA HA H 4.066 0.000 1 71 14 14 ALA HB H 1.466 0.000 . 72 15 15 LEU H H 7.632 0.000 1 73 15 15 LEU HA H 4.189 0.000 1 74 15 15 LEU HB2 H 1.804 0.001 2 75 15 15 LEU HB3 H 1.678 0.001 2 76 15 15 LEU HD1 H 0.898 0.000 . 77 15 15 LEU HD2 H 0.898 0.000 . 78 15 15 LEU HG H 1.709 0.000 1 79 16 16 ILE H H 7.675 0.002 1 80 16 16 ILE HA H 3.967 0.003 1 81 16 16 ILE HB H 1.899 0.000 1 82 16 16 ILE HD1 H 0.835 0.013 . 83 16 16 ILE HG12 H 1.426 0.009 2 84 16 16 ILE HG13 H 1.197 0.004 2 85 16 16 ILE HG2 H 0.839 0.003 . 86 17 17 ARG H H 7.626 0.001 1 87 17 17 ARG HA H 4.209 0.000 1 88 17 17 ARG HB2 H 1.819 0.000 2 89 17 17 ARG HB3 H 1.819 0.000 2 90 17 17 ARG HD2 H 3.161 0.003 2 91 17 17 ARG HD3 H 3.161 0.003 2 92 17 17 ARG HE H 7.054 0.004 1 93 17 17 ARG HG2 H 1.708 0.004 2 94 17 17 ARG HG3 H 1.633 0.003 2 95 18 18 ALA H H 7.691 0.000 1 96 18 18 ALA HA H 4.258 0.000 1 97 18 18 ALA HB H 1.336 0.000 . 98 19 19 PHE H H 7.557 0.000 1 99 19 19 PHE HA H 4.642 0.000 1 100 19 19 PHE HB2 H 3.218 0.000 2 101 19 19 PHE HB3 H 3.100 0.004 2 102 19 19 PHE HD1 H 7.287 0.000 3 103 19 19 PHE HD2 H 7.287 0.000 3 104 19 19 PHE HE1 H 7.238 0.004 3 105 19 19 PHE HE2 H 7.238 0.004 3 106 19 19 PHE HZ H 7.242 0.001 1 stop_ save_