data_25965 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of N-terminal extramembrane domain of SH protein ; _BMRB_accession_number 25965 _BMRB_flat_file_name bmr25965.str _Entry_type original _Submission_date 2016-01-26 _Accession_date 2016-02-04 _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 Li Yan . . 2 To Janet . . 3 Surya Wahyu . . 4 Torres Jaume . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 "13C chemical shifts" 56 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25966 'Solution structure of C-terminal extramembrane domain of SH protein' stop_ _Original_release_date 2016-02-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Inhibition of the Human Respiratory Syncytial Virus Small Hydrophobic Protein and Structural Variations in a Bicelle Environment ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25100835 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yan . . 2 To Janet . . 3 Verdia-Baguena Carmina . . 4 Dossena Silvia . . 5 Surya Wahyu . . 6 Huang Mei . . 7 Paulmichl Markus . . 8 Liu 'Ding Xiang' . . 9 Aguilella 'Vicente M' . . 10 Torres Jaume . . stop_ _Journal_abbreviation 'J Virol.' _Journal_name_full 'Journal of Virology' _Journal_volume 88 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11899 _Page_last 11914 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal extramembrane domain of SH protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 1634.837 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; MENTSITIEFSSKF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLU 3 3 ASN 4 4 THR 5 5 SER 6 6 ILE 7 7 THR 8 8 ILE 9 9 GLU 10 10 PHE 11 11 SER 12 12 SER 13 13 LYS 14 14 PHE 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 $entity 'Human respiratory syncytial virus' 11250 Viruses . Pneumovirus . 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 $entity 'recombinant technology' . Escherichia coli . pTBMalE 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 $entity 0.7 mM '[U-13C; U-15N]' DHPC-DLPC 9.5 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Guntert, Mumenthaler and Wuthrich' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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 'ionic strength' 70 . mM pH 5.5 . pH pressure 1 . atm temperature 313 . K 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 C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 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-15N HSQC' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D H(CCO)NH' '3D 1H-13C 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 entity _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 MET H H 8.314 0.020 1 2 1 1 MET HA H 4.477 0.020 1 3 1 1 MET HB2 H 2.146 0.020 2 4 1 1 MET HB3 H 2.067 0.020 2 5 1 1 MET HG2 H 2.646 0.020 2 6 1 1 MET HG3 H 2.569 0.020 2 7 1 1 MET C C 173.589 0.300 1 8 1 1 MET CA C 55.814 0.300 1 9 1 1 MET CB C 32.607 0.300 1 10 1 1 MET CG C 32.409 0.300 1 11 1 1 MET N N 119.046 0.300 1 12 2 2 GLU H H 8.263 0.020 1 13 2 2 GLU HA H 4.335 0.020 1 14 2 2 GLU HB2 H 2.111 0.020 2 15 2 2 GLU HB3 H 2.047 0.020 2 16 2 2 GLU HG2 H 2.327 0.020 2 17 2 2 GLU HG3 H 2.327 0.020 2 18 2 2 GLU C C 172.991 0.300 1 19 2 2 GLU CA C 56.813 0.300 1 20 2 2 GLU CB C 30.173 0.300 1 21 2 2 GLU CG C 35.127 0.300 1 22 2 2 GLU N N 121.776 0.300 1 23 3 3 ASN H H 8.418 0.020 1 24 3 3 ASN HA H 4.815 0.020 1 25 3 3 ASN HB2 H 2.919 0.020 2 26 3 3 ASN HB3 H 2.843 0.020 2 27 3 3 ASN HD21 H 6.902 0.020 2 28 3 3 ASN HD22 H 7.572 0.020 2 29 3 3 ASN C C 172.714 0.300 1 30 3 3 ASN CA C 53.589 0.300 1 31 3 3 ASN CB C 38.961 0.300 1 32 3 3 ASN N N 120.144 0.300 1 33 3 3 ASN ND2 N 113.188 0.300 1 34 4 4 THR H H 8.149 0.020 1 35 4 4 THR HA H 4.391 0.020 1 36 4 4 THR HB H 4.316 0.020 1 37 4 4 THR HG2 H 1.245 0.020 1 38 4 4 THR C C 171.795 0.300 1 39 4 4 THR CA C 62.333 0.300 1 40 4 4 THR CB C 69.439 0.300 1 41 4 4 THR CG2 C 21.742 0.300 1 42 4 4 THR N N 115.124 0.300 1 43 5 5 SER H H 8.287 0.020 1 44 5 5 SER HA H 4.546 0.020 1 45 5 5 SER HB2 H 3.935 0.020 2 46 5 5 SER HB3 H 3.935 0.020 2 47 5 5 SER C C 172.262 0.300 1 48 5 5 SER CA C 58.855 0.300 1 49 5 5 SER CB C 64.151 0.300 1 50 5 5 SER N N 118.789 0.300 1 51 6 6 ILE H H 8.249 0.020 1 52 6 6 ILE HA H 4.245 0.020 1 53 6 6 ILE HB H 1.954 0.020 1 54 6 6 ILE HG12 H 1.565 0.020 2 55 6 6 ILE HG13 H 1.250 0.020 2 56 6 6 ILE HG2 H 0.957 0.020 1 57 6 6 ILE HD1 H 0.902 0.020 1 58 6 6 ILE C C 172.269 0.300 1 59 6 6 ILE CA C 62.006 0.300 1 60 6 6 ILE CB C 38.466 0.300 1 61 6 6 ILE CG1 C 27.844 0.300 1 62 6 6 ILE CG2 C 17.605 0.300 1 63 6 6 ILE CD1 C 13.194 0.300 1 64 6 6 ILE N N 123.021 0.300 1 65 7 7 THR H H 8.081 0.020 1 66 7 7 THR HA H 4.316 0.020 1 67 7 7 THR HB H 4.263 0.020 1 68 7 7 THR HG2 H 1.237 0.020 1 69 7 7 THR C C 172.714 0.300 1 70 7 7 THR CA C 63.008 0.300 1 71 7 7 THR CB C 69.536 0.300 1 72 7 7 THR CG2 C 22.016 0.300 1 73 7 7 THR N N 118.033 0.300 1 74 8 8 ILE H H 8.073 0.020 1 75 8 8 ILE HA H 4.114 0.020 1 76 8 8 ILE HB H 1.891 0.020 1 77 8 8 ILE HG12 H 1.543 0.020 2 78 8 8 ILE HG13 H 1.197 0.020 2 79 8 8 ILE HG2 H 0.869 0.020 1 80 8 8 ILE HD1 H 0.868 0.020 1 81 8 8 ILE C C 172.597 0.300 1 82 8 8 ILE CA C 62.223 0.300 1 83 8 8 ILE CB C 38.336 0.300 1 84 8 8 ILE CG1 C 27.848 0.300 1 85 8 8 ILE CG2 C 17.485 0.300 1 86 8 8 ILE CD1 C 13.000 0.300 1 87 8 8 ILE N N 123.571 0.300 1 88 9 9 GLU H H 8.257 0.020 1 89 9 9 GLU HA H 4.280 0.020 1 90 9 9 GLU HB2 H 2.032 0.020 2 91 9 9 GLU HB3 H 2.010 0.020 2 92 9 9 GLU HG2 H 2.304 0.020 2 93 9 9 GLU HG3 H 2.251 0.020 2 94 9 9 GLU C C 173.866 0.300 1 95 9 9 GLU CA C 57.456 0.300 1 96 9 9 GLU CB C 29.875 0.300 1 97 9 9 GLU CG C 35.418 0.300 1 98 9 9 GLU N N 124.150 0.300 1 99 10 10 PHE H H 8.340 0.020 1 100 10 10 PHE HA H 4.504 0.020 1 101 10 10 PHE HB2 H 3.203 0.020 2 102 10 10 PHE HB3 H 3.145 0.020 2 103 10 10 PHE HD1 H 7.216 0.020 3 104 10 10 PHE HD2 H 7.216 0.020 3 105 10 10 PHE C C 173.472 0.300 1 106 10 10 PHE CA C 59.473 0.300 1 107 10 10 PHE CB C 39.545 0.300 1 108 10 10 PHE CD1 C 131.162 0.300 1 109 10 10 PHE CD2 C 131.162 0.300 1 110 10 10 PHE N N 120.712 0.300 1 111 11 11 SER H H 8.228 0.020 1 112 11 11 SER HA H 4.342 0.020 1 113 11 11 SER HB2 H 4.079 0.020 2 114 11 11 SER HB3 H 3.917 0.020 2 115 11 11 SER CA C 60.190 0.300 1 116 11 11 SER CB C 63.535 0.300 1 117 11 11 SER N N 115.870 0.300 1 118 12 12 SER H H 8.315 0.020 1 119 12 12 SER HA H 4.328 0.020 1 120 12 12 SER HB2 H 3.958 0.020 2 121 12 12 SER HB3 H 3.927 0.020 2 122 12 12 SER C C 173.093 0.300 1 123 12 12 SER CA C 60.342 0.300 1 124 12 12 SER CB C 64.015 0.300 1 125 12 12 SER N N 117.750 0.300 1 126 13 13 LYS H H 7.996 0.020 1 127 13 13 LYS HA H 4.270 0.020 1 128 13 13 LYS HB2 H 1.685 0.020 2 129 13 13 LYS HB3 H 1.628 0.020 2 130 13 13 LYS HG2 H 1.260 0.020 2 131 13 13 LYS HG3 H 1.226 0.020 2 132 13 13 LYS HD2 H 1.620 0.020 2 133 13 13 LYS HD3 H 1.620 0.020 2 134 13 13 LYS HE2 H 2.944 0.020 2 135 13 13 LYS HE3 H 2.944 0.020 2 136 13 13 LYS C C 174.026 0.300 1 137 13 13 LYS CA C 57.679 0.300 1 138 13 13 LYS CB C 32.630 0.300 1 139 13 13 LYS CG C 24.823 0.300 1 140 13 13 LYS CD C 28.938 0.300 1 141 13 13 LYS CE C 42.183 0.300 1 142 13 13 LYS N N 121.462 0.300 1 143 14 14 PHE H H 7.894 0.020 1 144 14 14 PHE HA H 4.743 0.020 1 145 14 14 PHE HB2 H 2.837 0.020 2 146 14 14 PHE HB3 H 2.818 0.020 2 147 14 14 PHE HD1 H 6.918 0.020 3 148 14 14 PHE HD2 H 6.918 0.020 3 149 14 14 PHE CA C 58.610 0.300 1 150 14 14 PHE CB C 39.213 0.300 1 151 14 14 PHE N N 116.104 0.300 1 stop_ save_