data_17797 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for Chicken AvBD2 defensin ; _BMRB_accession_number 17797 _BMRB_flat_file_name bmr17797.str _Entry_type original _Submission_date 2011-07-21 _Accession_date 2011-07-21 _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 Meudal Herve . . 2 Landon Celine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 215 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17798 'chicken AvBD2-K31A mutant' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Initial insights into structure-activity relationships of avian defensins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22205704 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Derache Chrystelle . . 2 Meudal Herve . . 3 Aucagne Vincent . . 4 Mark Kevin J. . 5 Cadene Martine . . 6 Delmas Agnes F. . 7 Lalmanach Anne-Christine . . 8 Landon Celine . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 287 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7746 _Page_last 7755 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Chicken AvBD2 defensin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Chicken_AvBD2_defensin $Chicken_AvBD2_defensin 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_Chicken_AvBD2_defensin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Chicken_AvBD2_defensin _Molecular_mass 3927.661 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; LFCKGGSCHFGGCPSHLIKV GSCFGFRSCCKWPWNA ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 PHE 3 CYS 4 LYS 5 GLY 6 GLY 7 SER 8 CYS 9 HIS 10 PHE 11 GLY 12 GLY 13 CYS 14 PRO 15 SER 16 HIS 17 LEU 18 ILE 19 LYS 20 VAL 21 GLY 22 SER 23 CYS 24 PHE 25 GLY 26 PHE 27 ARG 28 SER 29 CYS 30 CYS 31 LYS 32 TRP 33 PRO 34 TRP 35 ASN 36 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17798 entity 100.00 36 97.22 97.22 2.15e-15 PDB 2LG5 "Nmr Structure Of Chicken Avbd2 Defensin" 100.00 36 100.00 100.00 5.12e-16 PDB 2LG6 "Nmr Structure Of Chicken Avbd2-K31a Mutant" 100.00 36 97.22 97.22 2.15e-15 GB AAB30585 "gallinacin 2, Gal-2=cysteine-rich antimicrobial peptide [Gallus gallus]" 100.00 36 100.00 100.00 5.12e-16 GB AAC36052 "beta-defensin prepropeptide [Gallus gallus]" 100.00 64 100.00 100.00 6.60e-17 GB AAT48926 "beta-defensin 2 [Gallus gallus]" 100.00 64 100.00 100.00 6.19e-17 GB AAT76973 "gallinacin-2 [Gallus gallus]" 100.00 64 100.00 100.00 6.60e-17 GB ABG73367 "beta-defensin 2 [Gallus gallus]" 100.00 64 100.00 100.00 6.60e-17 REF NP_001188328 "gallinacin-2 precursor [Gallus gallus]" 100.00 64 100.00 100.00 6.19e-17 REF NP_990323 "gallinacin-2 precursor [Gallus gallus]" 100.00 64 100.00 100.00 6.19e-17 SP P46158 "RecName: Full=Gallinacin-2; Short=Gal-2; AltName: Full=Beta-defensin 2; Flags: Precursor" 100.00 64 100.00 100.00 6.60e-17 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Chicken_AvBD2_defensin Chicken 9031 Eukaryota Metazoa Gallus gallus 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 $Chicken_AvBD2_defensin '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 $Chicken_AvBD2_defensin 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chicken_AvBD2_defensin 0.1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 4.1 . pH pressure 1 . atm 'ionic strength' 0 . M 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 water H 1 protons ppm 4.82 internal direct . . . 1.0 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 Chicken_AvBD2_defensin _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 LEU HA H 3.908 0.01 1 2 1 1 LEU HB2 H 1.589 0.01 4 3 1 1 LEU HB3 H 1.589 0.01 4 4 1 1 LEU HG H 1.589 0.01 4 5 1 1 LEU HD1 H 0.856 0.01 2 6 1 1 LEU HD2 H 0.845 0.01 2 7 2 2 PHE H H 8.751 0.01 1 8 2 2 PHE HA H 4.670 0.01 1 9 2 2 PHE HB2 H 3.170 0.01 2 10 2 2 PHE HB3 H 3.041 0.01 2 11 2 2 PHE HD1 H 7.306 0.01 3 12 2 2 PHE HD2 H 7.307 0.01 3 13 2 2 PHE HE1 H 7.415 0.01 3 14 2 2 PHE HE2 H 7.415 0.01 3 15 2 2 PHE HZ H 7.373 0.01 1 16 3 3 CYS H H 8.885 0.01 1 17 3 3 CYS HA H 4.366 0.01 1 18 3 3 CYS HB2 H 3.161 0.01 2 19 3 3 CYS HB3 H 2.589 0.01 2 20 4 4 LYS H H 8.278 0.01 1 21 4 4 LYS HA H 4.040 0.01 1 22 4 4 LYS HB2 H 1.739 0.01 2 23 4 4 LYS HB3 H 1.672 0.01 2 24 4 4 LYS HG2 H 1.415 0.01 2 25 4 4 LYS HG3 H 1.312 0.01 2 26 4 4 LYS HD2 H 1.672 0.01 2 27 4 4 LYS HD3 H 1.672 0.01 2 28 4 4 LYS HE2 H 2.938 0.01 2 29 4 4 LYS HE3 H 2.938 0.01 2 30 4 4 LYS HZ H 7.400 0.01 1 31 5 5 GLY H H 9.033 0.01 1 32 5 5 GLY HA2 H 4.158 0.01 2 33 5 5 GLY HA3 H 3.834 0.01 2 34 6 6 GLY H H 7.745 0.01 1 35 6 6 GLY HA2 H 4.571 0.01 2 36 6 6 GLY HA3 H 3.642 0.01 2 37 7 7 SER H H 8.748 0.01 1 38 7 7 SER HA H 4.793 0.01 1 39 7 7 SER HB2 H 3.828 0.01 2 40 7 7 SER HB3 H 3.673 0.01 2 41 8 8 CYS H H 8.799 0.01 1 42 8 8 CYS HA H 5.654 0.01 1 43 8 8 CYS HB2 H 2.882 0.01 2 44 8 8 CYS HB3 H 2.423 0.01 2 45 9 9 HIS H H 9.427 0.01 1 46 9 9 HIS HA H 4.758 0.01 1 47 9 9 HIS HB2 H 3.278 0.01 2 48 9 9 HIS HB3 H 2.896 0.01 2 49 9 9 HIS HD2 H 6.917 0.01 1 50 9 9 HIS HE1 H 8.541 0.01 1 51 10 10 PHE H H 9.255 0.01 1 52 10 10 PHE HA H 4.550 0.01 1 53 10 10 PHE HB2 H 3.137 0.01 2 54 10 10 PHE HB3 H 2.986 0.01 2 55 10 10 PHE HD1 H 7.297 0.01 3 56 10 10 PHE HD2 H 7.297 0.01 3 57 10 10 PHE HE1 H 7.415 0.01 3 58 10 10 PHE HE2 H 7.415 0.01 3 59 10 10 PHE HZ H 7.373 0.01 1 60 11 11 GLY H H 8.642 0.01 1 61 11 11 GLY HA2 H 4.006 0.01 2 62 11 11 GLY HA3 H 3.506 0.01 2 63 12 12 GLY H H 7.976 0.01 1 64 12 12 GLY HA2 H 3.908 0.01 2 65 12 12 GLY HA3 H 3.908 0.01 2 66 13 13 CYS H H 8.487 0.01 1 67 13 13 CYS HA H 4.769 0.01 1 68 13 13 CYS HB2 H 2.470 0.01 2 69 13 13 CYS HB3 H 2.470 0.01 2 70 14 14 PRO HA H 4.380 0.01 1 71 14 14 PRO HB2 H 1.682 0.01 2 72 14 14 PRO HB3 H 2.252 0.01 2 73 14 14 PRO HG2 H 1.480 0.01 2 74 14 14 PRO HG3 H 1.480 0.01 2 75 14 14 PRO HD2 H 2.978 0.01 2 76 14 14 PRO HD3 H 2.775 0.01 2 77 15 15 SER H H 8.294 0.01 1 78 15 15 SER HA H 3.934 0.01 1 79 15 15 SER HB2 H 3.660 0.01 2 80 15 15 SER HB3 H 3.617 0.01 2 81 16 16 HIS H H 8.331 0.01 1 82 16 16 HIS HA H 4.309 0.01 1 83 16 16 HIS HB2 H 3.559 0.01 2 84 16 16 HIS HB3 H 3.342 0.01 2 85 16 16 HIS HD2 H 7.110 0.01 1 86 16 16 HIS HE1 H 8.494 0.01 1 87 17 17 LEU H H 7.606 0.01 1 88 17 17 LEU HA H 4.429 0.01 1 89 17 17 LEU HB2 H 1.259 0.01 2 90 17 17 LEU HB3 H 0.797 0.01 2 91 17 17 LEU HG H 1.000 0.01 1 92 17 17 LEU HD1 H 0.251 0.01 2 93 17 17 LEU HD2 H -0.157 0.01 2 94 18 18 ILE H H 8.946 0.01 1 95 18 18 ILE HA H 4.347 0.01 1 96 18 18 ILE HB H 1.655 0.01 1 97 18 18 ILE HG12 H 1.336 0.01 2 98 18 18 ILE HG13 H 0.947 0.01 2 99 18 18 ILE HG2 H 0.780 0.01 1 100 18 18 ILE HD1 H 0.728 0.01 1 101 19 19 LYS H H 8.568 0.01 1 102 19 19 LYS HA H 4.798 0.01 1 103 19 19 LYS HB2 H 1.854 0.01 2 104 19 19 LYS HB3 H 1.642 0.01 2 105 19 19 LYS HG2 H 1.338 0.01 2 106 19 19 LYS HG3 H 1.338 0.01 2 107 19 19 LYS HD2 H 1.467 0.01 2 108 19 19 LYS HD3 H 1.467 0.01 2 109 19 19 LYS HE2 H 2.882 0.01 2 110 19 19 LYS HE3 H 2.882 0.01 2 111 19 19 LYS HZ H 7.400 0.01 1 112 20 20 VAL H H 8.803 0.01 1 113 20 20 VAL HA H 4.428 0.01 1 114 20 20 VAL HB H 2.164 0.01 1 115 20 20 VAL HG1 H 0.693 0.01 2 116 20 20 VAL HG2 H 0.865 0.01 2 117 21 21 GLY H H 7.805 0.01 1 118 21 21 GLY HA2 H 4.239 0.01 2 119 21 21 GLY HA3 H 3.907 0.01 2 120 22 22 SER H H 8.728 0.01 1 121 22 22 SER HA H 5.031 0.01 1 122 22 22 SER HB2 H 3.862 0.01 2 123 22 22 SER HB3 H 3.687 0.01 2 124 23 23 CYS H H 8.094 0.01 1 125 23 23 CYS HA H 4.749 0.01 1 126 23 23 CYS HB2 H 3.114 0.01 2 127 23 23 CYS HB3 H 3.114 0.01 2 128 24 24 PHE H H 7.759 0.01 1 129 24 24 PHE HA H 4.161 0.01 1 130 24 24 PHE HB2 H 2.949 0.01 2 131 24 24 PHE HB3 H 2.860 0.01 2 132 24 24 PHE HD1 H 7.111 0.01 3 133 24 24 PHE HD2 H 7.111 0.01 3 134 24 24 PHE HE1 H 7.288 0.01 4 135 24 24 PHE HE2 H 7.288 0.01 4 136 24 24 PHE HZ H 7.288 0.01 4 137 25 25 GLY H H 8.254 0.01 1 138 25 25 GLY HA2 H 3.710 0.01 2 139 25 25 GLY HA3 H 3.336 0.01 2 140 26 26 PHE H H 8.271 0.01 1 141 26 26 PHE HA H 4.373 0.01 1 142 26 26 PHE HB2 H 3.347 0.01 2 143 26 26 PHE HB3 H 3.190 0.01 2 144 26 26 PHE HD1 H 7.201 0.01 3 145 26 26 PHE HD2 H 7.201 0.01 3 146 26 26 PHE HE1 H 7.335 0.01 3 147 26 26 PHE HE2 H 7.335 0.01 3 148 26 26 PHE HZ H 7.282 0.01 1 149 27 27 ARG H H 7.063 0.01 1 150 27 27 ARG HA H 4.574 0.01 1 151 27 27 ARG HB2 H 1.461 0.01 2 152 27 27 ARG HB3 H 1.410 0.01 2 153 27 27 ARG HG2 H 0.919 0.01 2 154 27 27 ARG HG3 H 0.919 0.01 2 155 27 27 ARG HD2 H 2.763 0.01 2 156 27 27 ARG HD3 H 2.687 0.01 2 157 27 27 ARG HE H 6.831 0.01 1 158 28 28 SER H H 9.136 0.01 1 159 28 28 SER HA H 4.596 0.01 1 160 28 28 SER HB2 H 3.668 0.01 2 161 28 28 SER HB3 H 3.668 0.01 2 162 29 29 CYS H H 8.592 0.01 1 163 29 29 CYS HA H 4.846 0.01 1 164 29 29 CYS HB2 H 2.599 0.01 2 165 29 29 CYS HB3 H 2.444 0.01 2 166 30 30 CYS H H 8.991 0.01 1 167 30 30 CYS HA H 5.514 0.01 1 168 30 30 CYS HB2 H 2.711 0.01 2 169 30 30 CYS HB3 H 2.536 0.01 2 170 31 31 LYS H H 9.313 0.01 1 171 31 31 LYS HA H 4.746 0.01 1 172 31 31 LYS HB2 H 1.884 0.01 2 173 31 31 LYS HB3 H 1.453 0.01 2 174 31 31 LYS HG2 H 1.274 0.01 2 175 31 31 LYS HG3 H 1.182 0.01 2 176 31 31 LYS HD2 H 1.558 0.01 2 177 31 31 LYS HD3 H 1.558 0.01 2 178 31 31 LYS HE2 H 2.725 0.01 2 179 31 31 LYS HE3 H 2.725 0.01 2 180 32 32 TRP H H 8.387 0.01 1 181 32 32 TRP HA H 4.559 0.01 1 182 32 32 TRP HB2 H 2.399 0.01 2 183 32 32 TRP HB3 H 2.171 0.01 2 184 32 32 TRP HD1 H 7.251 0.01 1 185 32 32 TRP HE1 H 10.152 0.01 1 186 32 32 TRP HE3 H 7.534 0.01 1 187 32 32 TRP HZ2 H 7.498 0.01 1 188 32 32 TRP HZ3 H 7.144 0.01 1 189 32 32 TRP HH2 H 7.219 0.01 1 190 33 33 PRO HA H 4.154 0.01 1 191 33 33 PRO HB2 H 1.944 0.01 2 192 33 33 PRO HB3 H 2.222 0.01 2 193 33 33 PRO HG2 H 2.056 0.01 2 194 33 33 PRO HG3 H 2.054 0.01 2 195 33 33 PRO HD2 H 3.941 0.01 2 196 33 33 PRO HD3 H 3.453 0.01 2 197 34 34 TRP H H 6.993 0.01 1 198 34 34 TRP HA H 4.763 0.01 1 199 34 34 TRP HB2 H 3.383 0.01 2 200 34 34 TRP HB3 H 3.339 0.01 2 201 34 34 TRP HD1 H 7.148 0.01 1 202 34 34 TRP HE1 H 10.085 0.01 1 203 34 34 TRP HE3 H 7.672 0.01 1 204 34 34 TRP HZ2 H 6.975 0.01 1 205 34 34 TRP HZ3 H 6.989 0.01 1 206 34 34 TRP HH2 H 7.159 0.01 1 207 35 35 ASN H H 7.914 0.01 1 208 35 35 ASN HA H 4.853 0.01 1 209 35 35 ASN HB2 H 2.797 0.01 2 210 35 35 ASN HB3 H 2.556 0.01 2 211 35 35 ASN HD21 H 6.968 0.01 2 212 35 35 ASN HD22 H 7.580 0.01 2 213 36 36 ALA H H 7.569 0.01 1 214 36 36 ALA HA H 4.024 0.01 1 215 36 36 ALA HB H 1.280 0.01 1 stop_ save_