data_26038 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; WWWKYE21 structure in LPS ; _BMRB_accession_number 26038 _BMRB_flat_file_name bmr26038.str _Entry_type original _Submission_date 2016-04-18 _Accession_date 2016-05-06 _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 Datta Aritreyee . . 2 Bhunia Anirban . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 155 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-06 update BMRB 'update entry citation' 2017-02-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26036 'KYE21 structure in LPS micelles' 26037 'RWS21 structure in LPS' stop_ _Original_release_date 2016-05-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Tryptophan end-tagging for promoted lipopolysaccharide interactions and anti-inflammatory effects. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28303012 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singh Shalini . . 2 Datta Aritreyee . . 3 Schmidtchen Artur . . 4 Bhunia Anirban . . 5 Malmsten Martin . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 212 _Page_last 212 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WWWKYE21 in LPS' _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 3309.950 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; WWWKYEITTIHNLFRKLTHR LFRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TRP 2 2 TRP 3 3 TRP 4 4 LYS 5 5 TYR 6 6 GLU 7 7 ILE 8 8 THR 9 9 THR 10 10 ILE 11 11 HIS 12 12 ASN 13 13 LEU 14 14 PHE 15 15 ARG 16 16 LYS 17 17 LEU 18 18 THR 19 19 HIS 20 20 ARG 21 21 LEU 22 22 PHE 23 23 ARG 24 24 ARG 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 . . . . . . 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 'chemical synthesis' . . . . . 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 1 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Ascend TM' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _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 'ionic strength' 0.01 . M pH 4.5 . pH pressure 1 . atm temperature 298 . 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 H 1 'methyl protons' ppm 0 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '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 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 TRP HA H 4.238 0.002 1 2 1 1 TRP HB2 H 3.133 0.006 1 3 1 1 TRP HB3 H 3.012 0.003 1 4 1 1 TRP HD1 H 7.055 0.004 1 5 1 1 TRP HZ2 H 7.470 0.004 1 6 2 2 TRP H H 8.232 0.003 1 7 2 2 TRP HA H 4.612 0.002 1 8 2 2 TRP HB2 H 3.154 0.003 2 9 2 2 TRP HB3 H 3.154 0.003 2 10 2 2 TRP HD1 H 7.124 0.004 1 11 2 2 TRP HZ2 H 7.521 0.004 1 12 3 3 TRP H H 7.558 0.003 1 13 3 3 TRP HA H 4.424 0.002 1 14 3 3 TRP HB2 H 2.950 0.003 1 15 3 3 TRP HB3 H 2.809 0.003 1 16 3 3 TRP HD1 H 6.924 0.004 1 17 3 3 TRP HZ2 H 7.307 0.004 1 18 4 4 LYS H H 7.614 0.002 1 19 4 4 LYS HA H 3.980 0.004 1 20 4 4 LYS HB2 H 1.486 0.001 2 21 4 4 LYS HB3 H 1.486 0.001 2 22 4 4 LYS HG2 H 1.204 0.003 2 23 4 4 LYS HG3 H 1.204 0.003 2 24 4 4 LYS HD2 H 0.975 0.004 2 25 4 4 LYS HD3 H 0.975 0.004 2 26 5 5 TYR H H 8.705 0.003 1 27 5 5 TYR HA H 4.470 0.002 1 28 5 5 TYR HB2 H 2.967 0.003 1 29 5 5 TYR HB3 H 2.806 0.002 1 30 5 5 TYR HD1 H 7.020 0.004 3 31 5 5 TYR HD2 H 7.020 0.004 3 32 5 5 TYR HE1 H 6.771 0.002 3 33 5 5 TYR HE2 H 6.771 0.002 3 34 6 6 GLU H H 8.171 0.006 1 35 6 6 GLU HA H 4.291 0.002 1 36 6 6 GLU HB2 H 1.996 0.003 1 37 6 6 GLU HB3 H 1.893 0.002 1 38 6 6 GLU HG2 H 2.219 0.001 2 39 6 6 GLU HG3 H 2.219 0.001 2 40 7 7 ILE H H 8.201 0.002 1 41 7 7 ILE HA H 4.222 0.002 1 42 7 7 ILE HB H 1.846 0.001 1 43 7 7 ILE HG12 H 1.444 0.002 1 44 7 7 ILE HG13 H 1.201 0.002 1 45 7 7 ILE HG2 H 0.888 0.002 4 46 7 7 ILE HD1 H 0.830 0.002 4 47 8 8 THR H H 8.118 0.001 1 48 8 8 THR HA H 4.392 0.002 1 49 8 8 THR HB H 4.247 0.002 1 50 8 8 THR HG2 H 1.148 0.001 1 51 9 9 THR H H 8.098 0.001 1 52 9 9 THR HA H 4.338 0.002 1 53 9 9 THR HB H 4.103 0.002 1 54 9 9 THR HG2 H 1.145 0.001 1 55 10 10 ILE H H 8.041 0.002 1 56 10 10 ILE HA H 4.077 0.002 1 57 10 10 ILE HB H 1.805 0.001 1 58 10 10 ILE HG12 H 1.379 0.002 1 59 10 10 ILE HG13 H 1.145 0.002 1 60 10 10 ILE HG2 H 0.890 0.002 4 61 10 10 ILE HD1 H 0.828 0.002 4 62 11 11 HIS H H 8.566 0.001 1 63 11 11 HIS HA H 4.675 0.001 1 64 11 11 HIS HB2 H 3.246 0.001 1 65 11 11 HIS HB3 H 3.140 0.002 1 66 12 12 ASN H H 8.425 0.001 1 67 12 12 ASN HA H 4.619 0.003 1 68 12 12 ASN HB2 H 2.762 0.001 2 69 12 12 ASN HB3 H 2.762 0.001 2 70 12 12 ASN HD21 H 6.937 0.002 1 71 12 12 ASN HD22 H 7.612 0.002 1 72 13 13 LEU H H 8.197 0.002 1 73 13 13 LEU HA H 4.396 0.003 1 74 13 13 LEU HB2 H 1.512 0.002 2 75 13 13 LEU HB3 H 1.512 0.002 2 76 13 13 LEU HG H 1.444 0.003 1 77 13 13 LEU HD1 H 0.828 0.001 2 78 13 13 LEU HD2 H 0.828 0.001 2 79 14 14 PHE H H 8.196 0.002 1 80 14 14 PHE HA H 4.587 0.002 1 81 14 14 PHE HB2 H 3.140 0.002 1 82 14 14 PHE HB3 H 3.038 0.002 1 83 14 14 PHE HD1 H 7.231 0.002 3 84 14 14 PHE HD2 H 7.231 0.002 3 85 14 14 PHE HE1 H 7.327 0.002 3 86 14 14 PHE HE2 H 7.327 0.002 3 87 15 15 ARG H H 8.058 0.003 1 88 15 15 ARG HA H 4.250 0.011 1 89 15 15 ARG HB2 H 1.795 0.005 1 90 15 15 ARG HB3 H 1.708 0.002 1 91 15 15 ARG HG2 H 1.553 0.003 2 92 15 15 ARG HG3 H 1.553 0.003 2 93 15 15 ARG HD2 H 3.146 0.003 2 94 15 15 ARG HD3 H 3.146 0.003 2 95 16 16 LYS H H 8.333 0.002 1 96 16 16 LYS HA H 4.332 0.004 1 97 16 16 LYS HB2 H 1.789 0.001 1 98 16 16 LYS HB3 H 1.721 0.001 1 99 16 16 LYS HG2 H 1.468 0.003 2 100 16 16 LYS HG3 H 1.468 0.003 2 101 16 16 LYS HD2 H 1.641 0.004 2 102 16 16 LYS HD3 H 1.641 0.004 2 103 17 17 LEU H H 8.334 0.002 1 104 17 17 LEU HA H 4.399 0.003 1 105 17 17 LEU HB2 H 1.547 0.002 2 106 17 17 LEU HB3 H 1.547 0.002 2 107 17 17 LEU HG H 1.480 0.003 1 108 17 17 LEU HD1 H 0.866 0.001 2 109 17 17 LEU HD2 H 0.866 0.001 2 110 18 18 THR H H 8.125 0.001 1 111 18 18 THR HA H 4.311 0.002 1 112 18 18 THR HB H 4.162 0.002 1 113 18 18 THR HG2 H 1.142 0.001 1 114 19 19 HIS H H 8.477 0.003 1 115 19 19 HIS HA H 4.713 0.001 1 116 19 19 HIS HB2 H 3.252 0.001 1 117 19 19 HIS HB3 H 3.140 0.002 1 118 20 20 ARG H H 8.449 0.003 1 119 20 20 ARG HA H 4.264 0.002 1 120 20 20 ARG HB2 H 1.703 0.003 2 121 20 20 ARG HB3 H 1.703 0.003 2 122 20 20 ARG HG2 H 1.527 0.003 2 123 20 20 ARG HG3 H 1.527 0.003 2 124 20 20 ARG HD2 H 3.114 0.003 2 125 20 20 ARG HD3 H 3.114 0.003 2 126 21 21 LEU H H 8.267 0.002 1 127 21 21 LEU HA H 4.253 0.003 1 128 21 21 LEU HB2 H 1.556 0.002 2 129 21 21 LEU HB3 H 1.556 0.002 2 130 21 21 LEU HG H 1.439 0.003 1 131 21 21 LEU HD1 H 0.846 0.001 2 132 21 21 LEU HD2 H 0.846 0.001 2 133 22 22 PHE H H 8.312 0.003 1 134 22 22 PHE HA H 4.619 0.004 1 135 22 22 PHE HB2 H 3.088 0.002 1 136 22 22 PHE HB3 H 2.991 0.002 1 137 22 22 PHE HD1 H 7.208 0.002 3 138 22 22 PHE HD2 H 7.208 0.002 3 139 22 22 PHE HE1 H 7.291 0.002 3 140 22 22 PHE HE2 H 7.291 0.002 3 141 23 23 ARG H H 8.227 0.003 1 142 23 23 ARG HA H 4.291 0.002 1 143 23 23 ARG HB2 H 1.667 0.003 2 144 23 23 ARG HB3 H 1.667 0.003 2 145 23 23 ARG HG2 H 1.538 0.003 2 146 23 23 ARG HG3 H 1.538 0.003 2 147 23 23 ARG HD2 H 3.155 0.003 2 148 23 23 ARG HD3 H 3.155 0.003 2 149 24 24 ARG HA H 4.120 0.002 1 150 24 24 ARG HB2 H 1.820 0.003 1 151 24 24 ARG HB3 H 1.700 0.002 1 152 24 24 ARG HG2 H 1.594 0.003 2 153 24 24 ARG HG3 H 1.594 0.003 2 154 24 24 ARG HD2 H 3.196 0.003 2 155 24 24 ARG HD3 H 3.196 0.003 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 45,46 60,61 stop_ save_