data_20091 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RSV_1nal ; _BMRB_accession_number 20091 _BMRB_flat_file_name bmr20091.str _Entry_type new _Submission_date 2009-08-13 _Accession_date 2009-08-13 _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 Fairlie David . . 2 Hoang Huy . . 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" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-17 update BMRB 'PDBj annotated the coordinate file' 2010-10-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Downsizing human, bacterial, and viral proteins to short water-stable alpha helices that maintain biological potency' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20543141 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harrisona Rosemary S. . 2 Shepherda Nicholas E. . 3 Hoanga Huy N. . 4 Ruiz-Gomeza Gloria . . 5 Hilla Timothy A. . 6 Drivera Russell W. . 7 Desaib Vishal S. . 8 Youngb Paul R. . 9 Abbenantea Giovanni . . 10 Fairliea David P. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 107 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11686 _Page_last 11691 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rsv analogue' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Amino Acid' $rsv_analogue 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_rsv_analogue _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rsv_analogue _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence FKDEFDKSIRDV loop_ _Residue_seq_code _Residue_label 1 PHE 2 LYS 3 ASP 4 GLU 5 PHE 6 ASP 7 LYS 8 SER 9 ILE 10 ARG 11 ASP 12 VAL 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 $rsv_analogue . . . . . . 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 $rsv_analogue 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rsv_analogue 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 288 . K pH 4.5 . pH 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.00000 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 NOESY' 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 'Amino Acid' _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 PHE H H 8.490 0.013 1 2 1 1 PHE HA H 4.480 0.013 1 3 1 1 PHE HB2 H 3.661 0.013 2 4 1 1 PHE HB3 H 3.532 0.013 2 5 2 2 LYS H H 8.431 0.013 1 6 2 2 LYS HA H 3.622 0.013 1 7 2 2 LYS HB2 H 1.821 0.013 2 8 2 2 LYS HB3 H 1.718 0.013 2 9 2 2 LYS HD2 H 1.622 0.013 2 10 2 2 LYS HD3 H 1.488 0.013 2 11 2 2 LYS HE2 H 3.384 0.013 1 12 2 2 LYS HG2 H 1.148 0.013 2 13 2 2 LYS HG3 H 1.148 0.013 2 14 2 2 LYS HZ H 3.757 0.013 1 15 3 3 ASP H H 8.129 0.013 1 16 3 3 ASP HA H 4.347 0.013 1 17 3 3 ASP HB2 H 2.770 0.013 2 18 3 3 ASP HB3 H 2.719 0.013 2 19 4 4 GLU H H 7.624 0.013 1 20 4 4 GLU HA H 4.001 0.013 1 21 4 4 GLU HB2 H 2.436 0.013 2 22 4 4 GLU HB3 H 2.340 0.013 2 23 4 4 GLU HG2 H 1.962 0.013 2 24 4 4 GLU HG3 H 1.924 0.013 2 25 5 5 PHE H H 8.513 0.013 1 26 5 5 PHE HA H 3.918 0.013 1 27 5 5 PHE HB2 H 2.360 0.013 2 28 5 5 PHE HB3 H 2.148 0.013 2 29 5 5 PHE HD1 H 7.149 0.013 1 30 5 5 PHE HD2 H 7.149 0.013 1 31 5 5 PHE HE1 H 7.321 0.013 1 32 5 5 PHE HE2 H 7.321 0.013 1 33 5 5 PHE HZ H 7.389 0.013 1 34 6 6 ASP H H 8.943 0.013 1 35 6 6 ASP HA H 4.347 0.013 1 36 6 6 ASP HB2 H 2.680 0.013 2 37 6 6 ASP HB3 H 2.680 0.013 2 38 7 7 LYS H H 7.508 0.013 1 39 7 7 LYS HA H 4.097 0.013 1 40 7 7 LYS HB2 H 1.949 0.013 2 41 7 7 LYS HB3 H 1.853 0.013 2 42 7 7 LYS HD2 H 1.526 0.013 2 43 7 7 LYS HD3 H 1.334 0.013 2 44 7 7 LYS HE2 H 2.513 0.013 1 45 7 7 LYS HG2 H 1.141 0.013 2 46 7 7 LYS HG3 H 1.141 0.013 2 47 7 7 LYS HZ H 3.635 0.013 1 48 8 8 SER H H 7.724 0.013 1 49 8 8 SER HA H 4.104 0.013 1 50 8 8 SER HB2 H 3.873 0.013 2 51 8 8 SER HB3 H 3.873 0.013 2 52 9 9 ILE H H 7.265 0.013 1 53 9 9 ILE HA H 3.770 0.013 1 54 9 9 ILE HB H 1.770 0.013 1 55 9 9 ILE HD1 H 0.596 0.013 1 56 9 9 ILE HG12 H 1.186 0.013 2 57 9 9 ILE HG13 H 1.186 0.013 2 58 9 9 ILE HG2 H 0.750 0.013 1 59 10 10 ARG H H 7.541 0.013 1 60 10 10 ARG HA H 4.110 0.013 1 61 10 10 ARG HB2 H 1.872 0.013 2 62 10 10 ARG HB3 H 1.795 0.013 2 63 10 10 ARG HD2 H 3.194 0.013 2 64 10 10 ARG HD3 H 3.167 0.013 2 65 10 10 ARG HE H 7.292 0.013 1 66 10 10 ARG HG2 H 1.725 0.013 2 67 10 10 ARG HG3 H 1.616 0.013 2 68 11 11 ASP H H 8.068 0.013 1 69 11 11 ASP HA H 4.706 0.013 1 70 11 11 ASP HB2 H 2.924 0.013 2 71 11 11 ASP HB3 H 2.642 0.013 2 72 12 12 VAL H H 7.494 0.013 1 73 12 12 VAL HA H 4.048 0.013 1 74 12 12 VAL HB H 2.150 0.013 1 75 12 12 VAL HG1 H 0.978 0.013 2 76 12 12 VAL HG2 H 0.978 0.013 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Amino Acid' _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 1 PHE H 1 PHE HA 4.0 . . . 2 3JHNHA 2 LYS H 2 LYS HA 2.2 . . . 3 3JHNHA 3 ASP H 3 ASP HA 3.5 . . . 4 3JHNHA 4 GLU H 4 GLU HA 6.0 . . . 5 3JHNHA 5 PHE H 5 PHE HA 4.0 . . . 6 3JHNHA 6 ASP H 6 ASP HA 3.7 . . . 7 3JHNHA 7 LYS H 7 LYS HA 5.1 . . . 8 3JHNHA 8 SER H 8 SER HA 2.6 . . . 9 3JHNHA 9 ILE H 9 ILE HA 6.0 . . . 10 3JHNHA 10 ARG H 10 ARG HA 5.7 . . . 11 3JHNHA 11 ASP H 11 ASP HA 6.3 . . . 12 3JHNHA 12 VAL H 12 VAL HA 7.5 . . . stop_ save_