data_20093 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; REV_HIV peptides ; _BMRB_accession_number 20093 _BMRB_flat_file_name bmr20093.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" 120 "coupling constants" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-13 original author . 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 'REV analogue' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Amino Acid' $REV-HIV 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_REV-HIV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common REV-HIV _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence TRQAKRNRDRRKRERD loop_ _Residue_seq_code _Residue_label 1 THR 2 ARG 3 GLN 4 ALA 5 LYS 6 ARG 7 ASN 8 ARG 9 ASP 10 ARG 11 ARG 12 LYS 13 ARG 14 GLU 15 ARG 16 ASP 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 $REV-HIV . . . . . . 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 $REV-HIV '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 $REV-HIV 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 900 _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 4.3 . 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 THR H H 8.312 0.013 1 2 1 1 THR HA H 4.189 0.013 1 3 1 1 THR HB H 4.281 0.013 1 4 1 1 THR HG2 H 1.274 0.013 1 5 2 2 ARG H H 8.686 0.013 1 6 2 2 ARG HA H 4.247 0.013 1 7 2 2 ARG HB2 H 1.882 0.013 2 8 2 2 ARG HB3 H 1.882 0.013 2 9 2 2 ARG HD2 H 3.219 0.013 2 10 2 2 ARG HD3 H 3.219 0.013 2 11 2 2 ARG HE H 7.382 0.013 1 12 2 2 ARG HG2 H 1.647 0.013 2 13 2 2 ARG HG3 H 1.647 0.013 2 14 3 3 GLN H H 8.468 0.013 1 15 3 3 GLN HA H 4.052 0.013 1 16 3 3 GLN HB2 H 2.060 0.013 2 17 3 3 GLN HB3 H 2.060 0.013 2 18 3 3 GLN HE21 H 7.553 0.013 2 19 3 3 GLN HE22 H 6.940 0.013 2 20 3 3 GLN HG2 H 2.399 0.013 2 21 3 3 GLN HG3 H 2.399 0.013 2 22 4 4 ALA H H 8.167 0.013 1 23 4 4 ALA HA H 4.189 0.013 1 24 4 4 ALA HB H 1.469 0.013 1 25 5 5 LYS H H 7.952 0.013 1 26 5 5 LYS HA H 4.109 0.013 1 27 5 5 LYS HB2 H 1.934 0.013 2 28 5 5 LYS HB3 H 1.934 0.013 2 29 5 5 LYS HD2 H 1.527 0.013 2 30 5 5 LYS HD3 H 1.429 0.013 2 31 5 5 LYS HE2 H 2.571 0.013 2 32 5 5 LYS HE3 H 2.571 0.013 2 33 5 5 LYS HG2 H 1.171 0.013 2 34 5 5 LYS HG3 H 1.171 0.013 2 35 5 5 LYS HZ H 8.287 0.013 1 36 6 6 ARG H H 8.218 0.013 1 37 6 6 ARG HA H 4.092 0.013 1 38 6 6 ARG HB2 H 1.877 0.013 2 39 6 6 ARG HB3 H 1.877 0.013 2 40 6 6 ARG HD2 H 3.128 0.013 2 41 6 6 ARG HD3 H 3.128 0.013 2 42 6 6 ARG HE H 7.312 0.013 1 43 6 6 ARG HG2 H 1.785 0.013 2 44 6 6 ARG HG3 H 1.785 0.013 2 45 7 7 ASN H H 8.123 0.013 1 46 7 7 ASN HA H 4.482 0.013 1 47 7 7 ASN HB2 H 2.864 0.013 2 48 7 7 ASN HB3 H 2.864 0.013 2 49 7 7 ASN HD21 H 7.080 0.013 2 50 7 7 ASN HD22 H 7.696 0.013 2 51 8 8 ARG H H 8.182 0.013 1 52 8 8 ARG HA H 4.063 0.013 1 53 8 8 ARG HB2 H 1.951 0.013 2 54 8 8 ARG HB3 H 1.859 0.013 2 55 8 8 ARG HD2 H 3.237 0.013 2 56 8 8 ARG HD3 H 3.237 0.013 2 57 8 8 ARG HE H 7.352 0.013 1 58 8 8 ARG HG2 H 1.641 0.013 2 59 8 8 ARG HG3 H 1.745 0.013 2 60 9 9 ASP H H 8.907 0.013 1 61 9 9 ASP HA H 4.631 0.013 1 62 9 9 ASP HB2 H 2.864 0.013 2 63 9 9 ASP HB3 H 2.789 0.013 2 64 10 10 ARG H H 8.031 0.013 1 65 10 10 ARG HA H 4.097 0.013 1 66 10 10 ARG HB2 H 1.963 0.013 2 67 10 10 ARG HB3 H 1.963 0.013 2 68 10 10 ARG HD2 H 3.219 0.013 2 69 10 10 ARG HD3 H 3.219 0.013 2 70 10 10 ARG HE H 7.390 0.013 1 71 10 10 ARG HG2 H 1.607 0.013 2 72 10 10 ARG HG3 H 1.607 0.013 2 73 11 11 ARG H H 7.932 0.013 1 74 11 11 ARG HA H 4.132 0.013 1 75 11 11 ARG HB2 H 1.917 0.013 2 76 11 11 ARG HB3 H 1.917 0.013 2 77 11 11 ARG HD2 H 3.125 0.013 2 78 11 11 ARG HD3 H 3.125 0.013 2 79 11 11 ARG HE H 7.211 0.013 1 80 11 11 ARG HG2 H 1.676 0.013 2 81 11 11 ARG HG3 H 1.676 0.013 2 82 12 12 LYS H H 7.916 0.013 1 83 12 12 LYS HA H 4.046 0.013 1 84 12 12 LYS HB2 H 2.175 0.013 2 85 12 12 LYS HB3 H 2.175 0.013 2 86 12 12 LYS HD2 H 2.072 0.013 2 87 12 12 LYS HD3 H 2.072 0.013 2 88 12 12 LYS HE2 H 2.571 0.013 2 89 12 12 LYS HE3 H 2.571 0.013 2 90 12 12 LYS HG2 H 2.003 0.013 2 91 12 12 LYS HG3 H 2.003 0.013 2 92 12 12 LYS HZ H 8.067 0.013 1 93 13 13 ARG H H 7.973 0.013 1 94 13 13 ARG HA H 4.034 0.013 1 95 13 13 ARG HB2 H 1.968 0.013 2 96 13 13 ARG HB3 H 1.911 0.013 2 97 13 13 ARG HD2 H 3.245 0.013 2 98 13 13 ARG HD3 H 3.245 0.013 2 99 13 13 ARG HE H 7.350 0.013 1 100 13 13 ARG HG2 H 1.607 0.013 2 101 13 13 ARG HG3 H 1.607 0.013 2 102 14 14 GLU H H 7.914 0.013 1 103 14 14 GLU HA H 4.166 0.013 1 104 14 14 GLU HB2 H 2.485 0.013 2 105 14 14 GLU HB3 H 2.485 0.013 2 106 14 14 GLU HG2 H 2.318 0.013 2 107 14 14 GLU HG3 H 2.318 0.013 2 108 15 15 ARG H H 8.023 0.013 1 109 15 15 ARG HA H 4.149 0.013 1 110 15 15 ARG HB2 H 1.905 0.013 2 111 15 15 ARG HB3 H 1.905 0.013 2 112 15 15 ARG HD2 H 3.231 0.013 2 113 15 15 ARG HD3 H 3.231 0.013 2 114 15 15 ARG HE H 7.330 0.013 1 115 15 15 ARG HG2 H 1.699 0.013 2 116 15 15 ARG HG3 H 1.699 0.013 2 117 16 16 ASP H H 8.354 0.013 1 118 16 16 ASP HA H 4.597 0.013 1 119 16 16 ASP HB2 H 2.967 0.013 2 120 16 16 ASP HB3 H 2.686 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 900 _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 THR H 1 THR HA 6.0 . . . 2 3JHNHA 2 ARG H 2 ARG HA 5.2 . . . 3 3JHNHA 3 GLN H 3 GLN HA 5.1 . . . 4 3JHNHA 4 ALA H 4 ALA HA 4.0 . . . 5 3JHNHA 5 LYS H 5 LYS HA 4.0 . . . 6 3JHNHA 6 ARG H 6 ARG HA 4.0 . . . 7 3JHNHA 7 ASN H 7 ASN HA 3.7 . . . 8 3JHNHA 8 ARG H 8 ARG HA 4.4 . . . 9 3JHNHA 9 ASP H 9 ASP HA 4.1 . . . 10 3JHNHA 10 ARG H 10 ARG HA 4.7 . . . 11 3JHNHA 11 ARG H 11 ARG HA 5.3 . . . 12 3JHNHA 12 LYS H 12 LYS HA 4.7 . . . 13 3JHNHA 13 ARG H 13 ARG HA 4.5 . . . 14 3JHNHA 14 GLU H 14 GLU HA 5.5 . . . 15 3JHNHA 15 ARG H 15 ARG HA 6.1 . . . 16 3JHNHA 16 ASP H 16 ASP HA 6.2 . . . stop_ save_