data_26055 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of BMAP-28(1-18) ; _BMRB_accession_number 26055 _BMRB_flat_file_name bmr26055.str _Entry_type original _Submission_date 2016-05-12 _Accession_date 2016-05-12 _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 Agadi Nutan . . 2 Kumar Ashutosh . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 107 "13C chemical shifts" 34 "15N chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-11 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26057 'Solution Structure of Mutant of BMAP-28(1-18)' stop_ _Original_release_date 2016-05-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure, Function And Membrane Interaction Studies Of Two Synthetic Antimicrobial Peptides Using Solution And Solid State NMR. ; _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 Agadi Nutan . . 2 Kumar Ashutosh . . 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 BMAP-28(1-18) _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 2065.533 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; GGLRSLGRKILRAWKKYG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLY 3 3 LEU 4 4 ARG 5 5 SER 6 6 LEU 7 7 GLY 8 8 ARG 9 9 LYS 10 10 ILE 11 11 LEU 12 12 ARG 13 13 ALA 14 14 TRP 15 15 LYS 16 16 LYS 17 17 TYR 18 18 GLY 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 'sodium phosphate' 20 mM 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' SDS 50 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ccpnmr _Saveframe_category software _Name ccpnmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task Validation stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ASCEND _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _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 . M pH 6.6 . 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 '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '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 2 2 GLY H H 8.688 0.003 . 2 2 2 GLY HA3 H 3.696 0.006 . 3 2 2 GLY CA C 48.279 0.000 . 4 3 3 LEU H H 8.198 0.002 . 5 3 3 LEU HA H 4.227 0.002 . 6 3 3 LEU HB2 H 1.849 0.003 . 7 3 3 LEU HB3 H 1.856 0.005 . 8 3 3 LEU HD1 H 1.007 0.003 . 9 3 3 LEU HD2 H 0.944 0.002 . 10 3 3 LEU CA C 57.806 0.000 . 11 3 3 LEU CB C 41.755 0.000 . 12 3 3 LEU CD1 C 24.744 0.000 . 13 3 3 LEU CD2 C 24.983 0.000 . 14 4 4 ARG H H 8.153 0.003 . 15 4 4 ARG HA H 4.025 0.004 . 16 4 4 ARG HB2 H 1.870 0.006 . 17 4 4 ARG HB3 H 2.008 0.004 . 18 4 4 ARG HG2 H 1.689 0.007 . 19 4 4 ARG HG3 H 1.689 0.007 . 20 4 4 ARG HD2 H 3.271 0.005 . 21 4 4 ARG HD3 H 3.275 0.002 . 22 4 4 ARG HE H 7.176 0.002 . 23 4 4 ARG CA C 58.563 0.000 . 24 4 4 ARG CG C 27.366 0.000 . 25 4 4 ARG CD C 43.149 0.000 . 26 4 4 ARG N N 119.462 0.000 . 27 5 5 SER H H 7.869 0.002 . 28 5 5 SER HA H 4.237 0.004 . 29 5 5 SER HB2 H 3.986 0.008 . 30 5 5 SER HB3 H 3.979 0.000 . 31 5 5 SER CA C 61.456 0.000 . 32 5 5 SER N N 113.592 0.000 . 33 6 6 LEU H H 8.182 0.004 . 34 6 6 LEU HA H 3.970 0.007 . 35 6 6 LEU HB2 H 1.657 0.003 . 36 6 6 LEU HB3 H 1.657 0.003 . 37 6 6 LEU CA C 59.577 0.000 . 38 6 6 LEU CB C 41.900 0.000 . 39 7 7 GLY H H 8.556 0.003 . 40 7 7 GLY HA3 H 4.133 0.004 . 41 7 7 GLY CA C 45.823 0.000 . 42 7 7 GLY N N 108.313 0.000 . 43 8 8 ARG H H 7.869 0.003 . 44 8 8 ARG HA H 3.972 0.004 . 45 8 8 ARG HB2 H 1.905 0.004 . 46 8 8 ARG HB3 H 1.997 0.003 . 47 8 8 ARG HG2 H 1.812 0.003 . 48 8 8 ARG HG3 H 1.658 0.001 . 49 8 8 ARG HD2 H 3.263 0.002 . 50 8 8 ARG HD3 H 3.263 0.002 . 51 8 8 ARG HE H 7.102 0.002 . 52 8 8 ARG CA C 62.636 0.000 . 53 8 8 ARG CD C 43.525 0.000 . 54 8 8 ARG N N 122.142 0.000 . 55 9 9 LYS H H 8.449 0.003 . 56 9 9 LYS HA H 4.129 0.004 . 57 9 9 LYS HB2 H 1.803 0.004 . 58 9 9 LYS HB3 H 1.887 0.004 . 59 9 9 LYS HG2 H 0.932 0.003 . 60 9 9 LYS HG3 H 1.002 0.003 . 61 9 9 LYS HD2 H 1.647 0.004 . 62 9 9 LYS HD3 H 1.647 0.004 . 63 9 9 LYS CA C 57.860 0.000 . 64 9 9 LYS CB C 27.397 0.016 . 65 9 9 LYS CD C 28.283 0.000 . 66 9 9 LYS N N 121.621 0.000 . 67 10 10 ILE H H 8.222 0.003 . 68 10 10 ILE HA H 3.723 0.005 . 69 10 10 ILE HB H 2.040 0.007 . 70 10 10 ILE HG12 H 1.081 0.005 . 71 10 10 ILE HG13 H 1.081 0.005 . 72 10 10 ILE HG2 H 0.951 0.004 . 73 10 10 ILE HD1 H 0.855 0.007 . 74 10 10 ILE CA C 65.554 0.000 . 75 11 11 LEU H H 8.087 0.008 . 76 11 11 LEU HA H 4.181 0.007 . 77 11 11 LEU HB2 H 1.880 0.012 . 78 11 11 LEU HB3 H 1.835 0.017 . 79 11 11 LEU CA C 57.649 0.000 . 80 11 11 LEU CB C 41.883 0.022 . 81 12 12 ARG H H 8.106 0.004 . 82 12 12 ARG HA H 4.036 0.004 . 83 12 12 ARG HB2 H 1.902 0.003 . 84 12 12 ARG HB3 H 2.007 0.004 . 85 12 12 ARG HG2 H 1.704 0.004 . 86 12 12 ARG HG3 H 1.704 0.004 . 87 12 12 ARG HD2 H 3.247 0.003 . 88 12 12 ARG HD3 H 3.247 0.003 . 89 12 12 ARG HE H 7.212 0.003 . 90 12 12 ARG CA C 59.229 0.000 . 91 12 12 ARG CB C 29.444 0.001 . 92 12 12 ARG CD C 43.277 0.000 . 93 13 13 ALA H H 8.052 0.007 . 94 13 13 ALA HA H 4.244 0.006 . 95 13 13 ALA HB H 1.673 0.003 . 96 13 13 ALA CA C 54.853 0.000 . 97 13 13 ALA N N 123.522 0.000 . 98 14 14 TRP H H 7.772 0.006 . 99 14 14 TRP HA H 4.062 0.005 . 100 14 14 TRP HB2 H 3.326 0.006 . 101 14 14 TRP HB3 H 3.273 0.002 . 102 14 14 TRP HD1 H 7.134 0.002 . 103 14 14 TRP HE1 H 9.951 0.001 . 104 14 14 TRP HZ2 H 7.510 0.003 . 105 14 14 TRP HZ3 H 7.003 0.003 . 106 14 14 TRP HH2 H 7.183 0.001 . 107 14 14 TRP CA C 59.729 0.000 . 108 14 14 TRP CB C 33.995 0.000 . 109 14 14 TRP N N 119.319 0.000 . 110 15 15 LYS H H 8.190 0.006 . 111 15 15 LYS HA H 3.871 0.004 . 112 15 15 LYS HB2 H 1.822 0.007 . 113 15 15 LYS HB3 H 1.822 0.007 . 114 15 15 LYS HG2 H 1.458 0.006 . 115 15 15 LYS HG3 H 1.458 0.006 . 116 15 15 LYS HD2 H 1.582 0.002 . 117 15 15 LYS HD3 H 1.582 0.002 . 118 15 15 LYS HE2 H 2.818 0.006 . 119 15 15 LYS HE3 H 2.925 0.004 . 120 15 15 LYS CA C 57.039 0.000 . 121 15 15 LYS CD C 28.551 0.000 . 122 15 15 LYS CE C 41.848 0.028 . 123 16 16 LYS H H 7.653 0.006 . 124 16 16 LYS HA H 4.022 0.004 . 125 16 16 LYS HB2 H 1.677 0.002 . 126 16 16 LYS HB3 H 1.677 0.002 . 127 16 16 LYS HG2 H 1.167 0.005 . 128 16 16 LYS HG3 H 1.167 0.005 . 129 16 16 LYS HD2 H 1.559 0.006 . 130 16 16 LYS HD3 H 1.559 0.006 . 131 16 16 LYS HE2 H 2.895 0.002 . 132 16 16 LYS HE3 H 2.895 0.002 . 133 16 16 LYS CA C 57.979 0.000 . 134 16 16 LYS CD C 29.030 0.000 . 135 16 16 LYS CE C 42.100 0.000 . 136 17 17 TYR H H 7.947 0.005 . 137 17 17 TYR HA H 4.528 0.006 . 138 17 17 TYR HB2 H 3.144 0.001 . 139 17 17 TYR HB3 H 2.764 0.003 . 140 17 17 TYR HD1 H 7.174 0.002 . 141 17 17 TYR HD2 H 7.174 0.002 . 142 17 17 TYR HE1 H 6.819 0.003 . 143 17 17 TYR HE2 H 6.819 0.003 . 144 17 17 TYR CA C 57.388 0.000 . 145 18 18 GLY H H 7.787 0.006 . 146 18 18 GLY HA2 H 3.617 0.010 . 147 18 18 GLY HA3 H 3.604 0.004 . 148 18 18 GLY CA C 45.679 0.000 . stop_ save_