data_25926 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of KR-12: A minimalized domain derived from the human cathelicidin LL-37 ; _BMRB_accession_number 25926 _BMRB_flat_file_name bmr25926.str _Entry_type original _Submission_date 2015-12-21 _Accession_date 2015-12-21 _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 Gunasekera Sunithi . . 2 Goransson Ulf . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-12 original BMRB . stop_ _Original_release_date 2016-01-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone-cyclized stable peptide-dimers derived from the human cathelicidin LL-37 mediate potent antimicrobial activity ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gunasekera Sunithi . . 2 Muhammad Taj . . 3 Stromstedt Adam A. . 4 Rosengren K J. . 5 Goransson Ulf . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KR-12 _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 1576.967 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; KRIVQRIKDFLR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 ARG 3 3 ILE 4 4 VAL 5 5 GLN 6 6 ARG 7 7 ILE 8 8 LYS 9 9 ASP 10 10 PHE 11 11 LEU 12 12 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 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 $entity 'chemical synthesis' . Homo sapiens . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM peptide dissolved in 600 microliters of H2O/D2O (9:1 v/v) at pH 4.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $entity 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM peptide dissolved in 600 microleters of D2O at pH 4.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 100 % 'natural abundance' $entity 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'BRUKER Avance HDIII equipped with a 5 mm TCI cryo probe.' 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_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _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 'H2O/D2O (9:1, v/v) at pH 4.5, 298K' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details '1 mM peptide dissolved in 600 ul of D2O at pH 4.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH 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 water H 1 protons ppm 4.755 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' '2D DQF-COSY' 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 LYS HA H 4.050 0.000 . 2 1 1 LYS HB2 H 2.110 0.000 . 3 1 1 LYS HB3 H 1.935 0.000 . 4 1 1 LYS HG2 H 1.537 0.000 . 5 1 1 LYS HG3 H 1.537 0.000 . 6 1 1 LYS HD2 H 1.707 0.000 . 7 1 1 LYS HD3 H 1.707 0.000 . 8 1 1 LYS HE2 H 2.990 0.000 . 9 1 1 LYS HE3 H 2.990 0.000 . 10 1 1 LYS HZ H 7.466 0.000 . 11 2 2 ARG H H 8.539 0.000 . 12 2 2 ARG HA H 4.317 0.000 . 13 2 2 ARG HB2 H 1.941 0.000 . 14 2 2 ARG HB3 H 1.856 0.000 . 15 2 2 ARG HG2 H 1.667 0.000 . 16 2 2 ARG HG3 H 1.607 0.000 . 17 2 2 ARG HD2 H 3.170 0.000 . 18 2 2 ARG HD3 H 3.170 0.000 . 19 2 2 ARG HE H 7.032 0.000 . 20 3 3 ILE H H 8.405 0.000 . 21 3 3 ILE HA H 3.656 0.000 . 22 3 3 ILE HB H 2.081 0.000 . 23 3 3 ILE HG12 H 1.591 0.000 . 24 3 3 ILE HG13 H 1.153 0.000 . 25 3 3 ILE HG2 H 0.873 0.000 . 26 3 3 ILE HD1 H 0.833 0.000 . 27 4 4 VAL H H 7.756 0.003 . 28 4 4 VAL HA H 3.478 0.004 . 29 4 4 VAL HB H 2.074 0.010 . 30 4 4 VAL HG1 H 0.997 0.005 . 31 4 4 VAL HG2 H 0.913 0.005 . 32 5 5 GLN H H 7.721 0.005 . 33 5 5 GLN HA H 3.830 0.005 . 34 5 5 GLN HB2 H 2.062 0.000 . 35 5 5 GLN HB3 H 2.019 0.010 . 36 5 5 GLN HG2 H 2.345 0.002 . 37 5 5 GLN HG3 H 2.345 0.002 . 38 5 5 GLN HE21 H 7.371 0.000 . 39 5 5 GLN HE22 H 6.885 0.000 . 40 6 6 ARG H H 7.829 0.004 . 41 6 6 ARG HA H 4.057 0.000 . 42 6 6 ARG HB2 H 1.878 0.118 . 43 6 6 ARG HB3 H 1.833 0.124 . 44 6 6 ARG HG2 H 1.715 0.003 . 45 6 6 ARG HG3 H 1.658 0.007 . 46 6 6 ARG HD2 H 3.131 0.004 . 47 6 6 ARG HD3 H 3.131 0.004 . 48 6 6 ARG HE H 7.152 0.001 . 49 7 7 ILE H H 7.986 0.000 . 50 7 7 ILE HA H 3.657 0.000 . 51 7 7 ILE HB H 1.939 0.003 . 52 7 7 ILE HD1 H 0.974 0.000 . 53 7 7 ILE HD1 H 0.868 0.000 . 54 7 7 ILE HD1 H 0.763 0.000 . 55 8 8 LYS H H 8.407 0.001 . 56 8 8 LYS HA H 3.767 0.007 . 57 8 8 LYS HB2 H 1.842 0.004 . 58 8 8 LYS HB3 H 1.842 0.004 . 59 8 8 LYS HG2 H 1.596 0.015 . 60 8 8 LYS HG3 H 1.596 0.015 . 61 8 8 LYS HD2 H 1.326 0.003 . 62 8 8 LYS HD3 H 1.326 0.003 . 63 9 9 ASP H H 8.061 0.000 . 64 9 9 ASP HA H 4.401 0.005 . 65 9 9 ASP HB2 H 2.949 0.000 . 66 9 9 ASP HB3 H 2.838 0.000 . 67 10 10 PHE H H 7.791 0.000 . 68 10 10 PHE HA H 4.404 0.024 . 69 10 10 PHE HB2 H 3.206 0.000 . 70 10 10 PHE HB3 H 3.156 0.000 . 71 10 10 PHE HD1 H 7.195 0.002 . 72 10 10 PHE HD2 H 7.195 0.002 . 73 10 10 PHE HE1 H 7.237 0.000 . 74 10 10 PHE HE2 H 7.237 0.000 . 75 11 11 LEU H H 7.755 0.002 . 76 11 11 LEU HA H 4.063 0.000 . 77 11 11 LEU HB2 H 1.719 0.007 . 78 11 11 LEU HB3 H 1.719 0.007 . 79 11 11 LEU HG H 1.516 0.000 . 80 11 11 LEU HD1 H 0.876 0.000 . 81 11 11 LEU HD2 H 0.876 0.000 . 82 12 12 ARG H H 7.861 0.000 . 83 12 12 ARG HA H 4.311 0.000 . 84 12 12 ARG HB2 H 1.897 0.000 . 85 12 12 ARG HB3 H 1.802 0.000 . 86 12 12 ARG HG2 H 1.633 0.000 . 87 12 12 ARG HG3 H 1.578 0.009 . 88 12 12 ARG HD2 H 3.175 0.000 . 89 12 12 ARG HD3 H 3.175 0.000 . stop_ save_