data_18635 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments of human beta-defensin 1 ; _BMRB_accession_number 18635 _BMRB_flat_file_name bmr18635.str _Entry_type original _Submission_date 2012-08-02 _Accession_date 2012-08-02 _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 'de Paula' Viviane S. . 2 Gomes Natalia S.F. . 3 Lima Luize G. . 4 Miyamoto Catarina A. . 5 Monteiro Robson Q. . 6 Almeida Fabio C.L. . 7 Valente 'Ana Paula' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 99 "13C chemical shifts" 61 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18634 'Backbone resonance assignments of human beta-defensin 6' stop_ _Original_release_date 2012-08-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unique properties of human beta-defensin 6 (hBD6) and glycosaminoglycan complex: sandwich-like dimerization and competition with the chemokine receptor 2 (CCR2) binding site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24970887 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'De Paula' Viviane S. . 2 Pomin Vitor H. . 3 Valente 'Ana Paula' P. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 33 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22969 _Page_last 22979 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HbD1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HbD1 $HbD1 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_HbD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HbD1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; DHYNCVSSGGQCLYSACPIF TKIQGTCYRGKAKCCK ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 HIS 3 TYR 4 ASN 5 CYS 6 VAL 7 SER 8 SER 9 GLY 10 GLY 11 GLN 12 CYS 13 LEU 14 TYR 15 SER 16 ALA 17 CYS 18 PRO 19 ILE 20 PHE 21 THR 22 LYS 23 ILE 24 GLN 25 GLY 26 THR 27 CYS 28 TYR 29 ARG 30 GLY 31 LYS 32 ALA 33 LYS 34 CYS 35 CYS 36 LYS 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 $HbD1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $HbD1 'recombinant technology' . Escherichia coli . pet32a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HbD1 0.5 mM . . 'natural abundance' 'sodium phosphate' . mM 0.2 0.6 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'phosphate buffer' 30 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'potassium chloride' 0.9 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_cara _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 20 . M pH 7.4 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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 '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '2D 1H-15N HSQC' 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 HbD1 _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 ASP H H 8.518 0.020 1 2 1 1 ASP CA C 56.582 0.3 1 3 1 1 ASP N N 120.935 0.3 1 4 2 2 HIS H H 7.999 0.020 1 5 2 2 HIS HA H 4.067 0.020 1 6 2 2 HIS HB2 H 2.954 0.020 2 7 2 2 HIS HB3 H 2.447 0.020 2 8 2 2 HIS CA C 52.790 0.3 1 9 2 2 HIS N N 122.278 0.3 1 10 3 3 TYR H H 8.332 0.020 1 11 3 3 TYR CA C 55.440 0.3 1 12 3 3 TYR N N 118.171 0.3 1 13 4 4 ASN HA H 4.286 0.020 1 14 4 4 ASN HB2 H 2.179 0.020 1 15 4 4 ASN CA C 55.531 0.3 1 16 4 4 ASN CB C 37.429 0.3 1 17 5 5 CYS H H 8.103 0.020 1 18 5 5 CYS HA H 4.063 0.020 1 19 5 5 CYS HB2 H 2.939 0.020 1 20 5 5 CYS CA C 59.050 0.3 1 21 5 5 CYS N N 118.853 0.3 1 22 6 6 VAL H H 8.175 0.020 1 23 6 6 VAL CA C 65.035 0.3 1 24 6 6 VAL CB C 31.271 0.3 1 25 6 6 VAL N N 117.393 0.3 1 26 7 7 SER H H 8.475 0.020 1 27 7 7 SER HA H 4.206 0.020 1 28 7 7 SER HB2 H 3.719 0.020 1 29 7 7 SER CA C 61.152 0.3 1 30 7 7 SER CB C 62.421 0.3 1 31 7 7 SER N N 117.296 0.3 1 32 8 8 SER H H 7.306 0.020 1 33 8 8 SER HA H 4.603 0.020 1 34 8 8 SER HB2 H 3.977 0.020 1 35 8 8 SER CA C 57.862 0.3 1 36 8 8 SER CB C 63.529 0.3 1 37 8 8 SER N N 114.084 0.3 1 38 9 9 GLY H H 7.772 0.020 1 39 9 9 GLY HA2 H 4.325 0.020 2 40 9 9 GLY HA3 H 3.809 0.020 2 41 9 9 GLY CA C 44.976 0.3 1 42 9 9 GLY N N 107.971 0.3 1 43 10 10 GLY H H 8.132 0.020 1 44 10 10 GLY HA2 H 4.544 0.020 2 45 10 10 GLY HA3 H 3.282 0.020 2 46 10 10 GLY CA C 44.062 0.3 1 47 10 10 GLY N N 107.972 0.3 1 48 11 11 GLN H H 8.139 0.020 1 49 11 11 GLN HA H 4.574 0.020 1 50 11 11 GLN HB2 H 1.901 0.020 2 51 11 11 GLN HB3 H 1.692 0.020 2 52 11 11 GLN CA C 53.795 0.3 1 53 11 11 GLN CB C 32.442 0.3 1 54 11 11 GLN N N 114.512 0.3 1 55 12 12 CYS H H 8.721 0.020 1 56 12 12 CYS HA H 5.398 0.020 1 57 12 12 CYS HB2 H 2.855 0.020 2 58 12 12 CYS HB3 H 2.229 0.020 2 59 12 12 CYS CA C 52.950 0.3 1 60 12 12 CYS CB C 38.917 0.3 1 61 12 12 CYS N N 122.473 0.3 1 62 13 13 LEU H H 9.308 0.020 1 63 13 13 LEU HA H 4.822 0.020 1 64 13 13 LEU HB2 H 1.583 0.020 1 65 13 13 LEU CA C 53.337 0.3 1 66 13 13 LEU CB C 45.537 0.3 1 67 13 13 LEU N N 126.302 0.3 1 68 14 14 TYR H H 9.050 0.020 1 69 14 14 TYR HA H 4.623 0.020 1 70 14 14 TYR HB2 H 3.242 0.020 2 71 14 14 TYR HB3 H 2.805 0.020 2 72 14 14 TYR CA C 59.382 0.3 1 73 14 14 TYR CB C 37.553 0.3 1 74 14 14 TYR N N 121.091 0.3 1 75 15 15 SER H H 7.549 0.020 1 76 15 15 SER HA H 4.196 0.020 1 77 15 15 SER HB2 H 3.888 0.020 1 78 15 15 SER CA C 57.633 0.3 1 79 15 15 SER CB C 64.168 0.3 1 80 15 15 SER N N 112.994 0.3 1 81 16 16 ALA H H 8.090 0.020 1 82 16 16 ALA HA H 4.146 0.020 1 83 16 16 ALA HB H 1.305 0.020 1 84 16 16 ALA CA C 52.260 0.3 1 85 16 16 ALA CB C 18.922 0.3 1 86 16 16 ALA N N 119.748 0.3 1 87 17 17 CYS H H 8.601 0.020 1 88 17 17 CYS CA C 51.373 0.3 1 89 17 17 CYS N N 119.453 0.3 1 90 18 18 PRO HA H 4.435 0.020 1 91 18 18 PRO HB2 H 2.249 0.020 2 92 18 18 PRO HB3 H 1.891 0.020 2 93 18 18 PRO CA C 63.163 0.3 1 94 18 18 PRO CB C 31.658 0.3 1 95 19 19 ILE H H 8.335 0.020 1 96 19 19 ILE CA C 54.526 0.3 1 97 19 19 ILE CB C 40.640 0.3 1 98 19 19 ILE N N 119.884 0.3 1 99 20 20 PHE HA H 4.464 0.020 1 100 20 20 PHE HB2 H 3.421 0.020 1 101 20 20 PHE CA C 58.367 0.3 1 102 20 20 PHE CB C 36.361 0.3 1 103 21 21 THR H H 8.039 0.020 1 104 21 21 THR HA H 4.812 0.020 1 105 21 21 THR HB H 3.809 0.020 1 106 21 21 THR CA C 60.512 0.3 1 107 21 21 THR CB C 72.472 0.3 1 108 21 21 THR N N 110.619 0.3 1 109 22 22 LYS H H 9.175 0.020 1 110 22 22 LYS HA H 4.723 0.020 1 111 22 22 LYS HB2 H 1.741 0.020 1 112 22 22 LYS CA C 54.206 0.3 1 113 22 22 LYS CB C 35.956 0.3 1 114 22 22 LYS N N 118.950 0.3 1 115 23 23 ILE H H 8.360 0.020 1 116 23 23 ILE HA H 4.266 0.020 1 117 23 23 ILE CA C 62.842 0.3 1 118 23 23 ILE CB C 38.191 0.3 1 119 23 23 ILE N N 121.344 0.3 1 120 24 24 GLN H H 9.321 0.020 1 121 24 24 GLN HA H 4.355 0.020 1 122 24 24 GLN HB2 H 1.643 0.020 1 123 24 24 GLN CA C 54.530 0.3 1 124 24 24 GLN CB C 29.461 0.3 1 125 24 24 GLN N N 129.047 0.3 1 126 25 25 GLY H H 8.485 0.020 1 127 25 25 GLY HA2 H 3.997 0.020 1 128 25 25 GLY CA C 45.205 0.3 1 129 25 25 GLY N N 109.373 0.3 1 130 26 26 THR H H 8.075 0.020 1 131 26 26 THR HA H 4.415 0.020 1 132 26 26 THR HB H 4.256 0.020 1 133 26 26 THR CA C 61.371 0.3 1 134 26 26 THR CB C 69.704 0.3 1 135 26 26 THR N N 112.702 0.3 1 136 27 27 CYS H H 8.475 0.020 1 137 27 27 CYS HA H 4.574 0.020 1 138 27 27 CYS HB2 H 2.646 0.020 1 139 27 27 CYS CA C 54.389 0.3 1 140 27 27 CYS CB C 40.959 0.3 1 141 27 27 CYS N N 122.298 0.3 1 142 28 28 TYR H H 8.303 0.020 1 143 28 28 TYR HA H 4.544 0.020 1 144 28 28 TYR HB2 H 2.646 0.020 1 145 28 28 TYR CA C 54.572 0.3 1 146 28 28 TYR CB C 40.496 0.3 1 147 28 28 TYR N N 120.721 0.3 1 148 29 29 ARG H H 8.124 0.020 1 149 29 29 ARG HA H 3.928 0.020 1 150 29 29 ARG HB2 H 2.050 0.020 1 151 29 29 ARG CA C 56.354 0.3 1 152 29 29 ARG N N 120.572 0.3 1 153 30 30 GLY H H 8.403 0.020 1 154 30 30 GLY HA2 H 4.295 0.020 2 155 30 30 GLY HA3 H 3.441 0.020 2 156 30 30 GLY CA C 44.748 0.3 1 157 30 30 GLY N N 104.897 0.3 1 158 31 31 LYS H H 7.628 0.020 1 159 31 31 LYS HA H 4.305 0.020 1 160 31 31 LYS HB2 H 2.169 0.020 1 161 31 31 LYS CA C 57.999 0.3 1 162 31 31 LYS CB C 33.081 0.3 1 163 31 31 LYS N N 119.359 0.3 1 164 32 32 ALA H H 8.189 0.020 1 165 32 32 ALA HA H 4.564 0.020 1 166 32 32 ALA HB H 0.450 0.020 1 167 32 32 ALA CA C 49.180 0.3 1 168 32 32 ALA CB C 20.731 0.3 1 169 32 32 ALA N N 119.184 0.3 1 170 33 33 LYS H H 8.607 0.020 1 171 33 33 LYS HA H 4.365 0.020 1 172 33 33 LYS HB2 H 1.752 0.020 2 173 33 33 LYS HB3 H 1.613 0.020 2 174 33 33 LYS CA C 55.211 0.3 1 175 33 33 LYS N N 120.059 0.3 1 176 34 34 CYS H H 7.903 0.020 1 177 34 34 CYS HA H 5.041 0.020 1 178 34 34 CYS HB2 H 2.676 0.020 2 179 34 34 CYS HB3 H 2.288 0.020 2 180 34 34 CYS CA C 54.800 0.3 1 181 34 34 CYS CB C 39.575 0.3 1 182 34 34 CYS N N 119.437 0.3 1 183 35 35 CYS H H 9.208 0.020 1 184 35 35 CYS HA H 5.269 0.020 1 185 35 35 CYS HB2 H 2.994 0.020 2 186 35 35 CYS HB3 H 2.567 0.020 2 187 35 35 CYS CA C 53.380 0.3 1 188 35 35 CYS CB C 40.214 0.3 1 189 35 35 CYS N N 128.490 0.3 1 190 36 36 LYS H H 9.214 0.020 1 191 36 36 LYS CA C 58.540 0.3 1 192 36 36 LYS CB C 36.169 0.3 1 193 36 36 LYS N N 129.882 0.3 1 stop_ save_