data_36098 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; EFK17DA structure in Microgel MAA60 ; _BMRB_accession_number 36098 _BMRB_flat_file_name bmr36098.str _Entry_type original _Submission_date 2017-06-10 _Accession_date 2017-08-23 _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 A. . . 2 Bhunia A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-30 original BMRB . stop_ _Original_release_date 2017-08-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational Aspects of High Content Packing of Antimicrobial Peptides in Polymer Microgels. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29087182 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singh Shalini . . 2 Datta Aritreyee . . 3 Borro 'Bruno C' C. . 4 Davoudi Mina . . 5 Schmidtchen Artur . . 6 Bhunia Anirban . . 7 Malmsten Martin . . stop_ _Journal_abbreviation 'ACS Appl. Mater. Interfaces' _Journal_name_full 'ACS applied materials & interfaces' _Journal_volume 9 _Journal_issue 46 _Journal_ISSN 1944-8252 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 40094 _Page_last 40106 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'analogue peptide VG13P' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cathelicidin antimicrobial peptide' _Molecular_mass 2179.630 _Mol_thiol_state 'not present' _Details 'This peptide is a D isomer of EFK17A that has been previously submitted (PDB ID: 5XNG) containing d amino acids (dPhe, dIle).' ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; EFKRIVQRIKDFLRNLV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 PHE 3 3 LYS 4 4 ARG 5 5 ILE 6 6 VAL 7 7 GLN 8 8 ARG 9 9 ILE 10 10 LYS 11 11 ASP 12 12 PHE 13 13 LEU 14 14 ARG 15 15 ASN 16 16 LEU 17 17 VAL 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_1 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 _Details $entity_1 'chemical synthesis' . . . . . 'It is a synthetic peptide' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM EFK17DA, 55.5 M H2O, 50 M D2O, 25 uM Microgel MAA60, 0.8 mM TSP, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' 'Microgel MAA60' 25 uM 'natural abundance' TSP 0.8 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Ascend TM' _Field_strength 800 _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_trNOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H trNOESY' _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' 0.0 . mM pH 4.5 0.2 pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP H 1 'methyl carbons' 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H trNOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 GLU H H 8.718 -0.024 1 2 1 1 GLU HA H 4.609 0.007 1 3 1 1 GLU HB2 H 2.287 -0.024 1 4 1 1 GLU HB3 H 2.161 0.001 1 5 1 1 GLU HG2 H 2.553 0.007 1 6 1 1 GLU HG3 H 2.553 0.007 1 7 2 2 PHE H H 8.676 +0.006 1 8 2 2 PHE HA H 4.841 0.09 1 9 2 2 PHE HB2 H 3.410 -0.004 1 10 2 2 PHE HB3 H 3.229 -0.001 1 11 2 2 PHE HD1 H 7.489 0.002 1 12 2 2 PHE HD2 H 7.489 0.002 1 13 2 2 PHE HE1 H 7.583 -0.018 1 14 2 2 PHE HE2 H 7.583 -0.018 1 15 3 3 LYS H H 8.501 -0.005 1 16 3 3 LYS HA H 4.457 0.008 1 17 3 3 LYS HB2 H 1.766 0.002 1 18 3 3 LYS HB3 H 1.766 0.002 1 19 3 3 LYS HG2 H 1.624 0.002 1 20 3 3 LYS HG3 H 1.624 0.002 1 21 3 3 LYS HD2 H 1.941 0.002 1 22 3 3 LYS HD3 H 1.941 0.002 1 23 4 4 ARG H H 8.530 0.004 1 24 4 4 ARG HA H 4.603 0.09 1 25 4 4 ARG HB2 H 2.037 0.001 1 26 4 4 ARG HB3 H 2.037 0.001 1 27 4 4 ARG HG2 H 1.829 0.003 1 28 4 4 ARG HG3 H 1.829 0.003 1 29 4 4 ARG HD2 H 3.416 0.007 1 30 4 4 ARG HD3 H 3.416 0.007 1 31 5 5 ILE H H 8.487 0.002 1 32 5 5 ILE HA H 4.598 0.002 1 33 5 5 ILE HG12 H 1.817 0.003 1 34 5 5 ILE HG2 H 1.392 0.001 1 35 5 5 ILE HD1 H 1.141 0.003 1 36 6 6 VAL H H 8.420 0.003 1 37 6 6 VAL HA H 4.318 0.001 1 38 6 6 VAL HB H 2.315 0.004 1 39 6 6 VAL HG1 H 1.146 0.001 1 40 6 6 VAL HG2 H 1.146 0.001 1 41 7 7 GLN H H 8.673 0.001 1 42 7 7 GLN HA H 4.562 0.003 1 43 7 7 GLN HB2 H 2.280 0.002 1 44 7 7 GLN HB3 H 2.170 0.001 1 45 7 7 GLN HG2 H 2.609 0.002 1 46 7 7 GLN HG3 H 2.609 0.002 1 47 8 8 ARG H H 8.566 0.001 1 48 8 8 ARG HA H 4.413 0.002 1 49 8 8 ARG HB2 H 2.054 0.001 1 50 8 8 ARG HB3 H 1.969 0.003 1 51 8 8 ARG HG2 H 1.832 0.002 1 52 8 8 ARG HG3 H 1.832 0.002 1 53 9 9 ILE H H 8.384 0.001 1 54 9 9 ILE HA H 4.433 0.002 1 55 9 9 ILE HB H 2.116 0.001 1 56 9 9 ILE HG12 H 1.856 0.001 1 57 9 9 ILE HG2 H 1.420 0.001 1 58 9 9 ILE HD1 H 1.134 0.001 1 59 10 10 LYS H H 8.768 0.003 1 60 10 10 LYS HA H 4.639 0.001 1 61 10 10 LYS HB2 H 2.073 0.001 1 62 10 10 LYS HB3 H 2.073 0.001 1 63 10 10 LYS HG2 H 1.634 0.001 1 64 10 10 LYS HG3 H 1.634 0.001 1 65 10 10 LYS HD2 H 1.943 0.001 1 66 10 10 LYS HD3 H 1.943 0.001 1 67 11 11 ASP H H 8.558 0.001 1 68 11 11 ASP HA H 4.615 0.004 1 69 11 11 ASP HB2 H 2.810 0.003 1 70 11 11 ASP HB3 H 2.810 0.003 1 71 12 12 PHE H H 8.568 0.002 1 72 12 12 PHE HA H 4.838 0.005 1 73 12 12 PHE HB2 H 3.295 0.002 1 74 12 12 PHE HB3 H 3.295 0.002 1 75 12 12 PHE HD1 H 7.453 0.003 1 76 12 12 PHE HD2 H 7.453 0.003 1 77 12 12 PHE HE1 H 7.574 0.005 1 78 12 12 PHE HE2 H 7.574 0.005 1 79 13 13 LEU H H 8.559 0.001 1 80 13 13 LEU HA H 4.776 0.001 1 81 13 13 LEU HG H 1.694 0.002 1 82 13 13 LEU HD1 H 0.940 0.001 1 83 13 13 LEU HD2 H 0.940 0.001 1 84 14 14 ARG H H 8.430 0.002 1 85 14 14 ARG HA H 4.430 0.002 1 86 14 14 ARG HB2 H 2.122 0.002 1 87 14 14 ARG HB3 H 2.055 0.003 1 88 14 14 ARG HG2 H 1.843 0.003 1 89 14 14 ARG HG3 H 1.843 0.003 1 90 14 14 ARG HD2 H 3.412 0.001 1 91 14 14 ARG HD3 H 3.412 0.001 1 92 15 15 ASN H H 8.664 0.002 1 93 15 15 ASN HA H 4.936 0.004 1 94 15 15 ASN HB2 H 3.045 0.001 1 95 15 15 ASN HB3 H 2.960 0.001 1 96 15 15 ASN HD21 H 7.820 0.004 1 97 15 15 ASN HD22 H 7.112 0.002 1 98 16 16 LEU H H 8.505 0.003 1 99 16 16 LEU HA H 4.603 0.003 1 100 16 16 LEU HB2 H 2.023 0.002 1 101 16 16 LEU HB3 H 2.023 0.002 1 102 16 16 LEU HG H 1.835 0.001 1 103 16 16 LEU HD1 H 1.136 0.002 1 104 16 16 LEU HD2 H 1.136 0.002 1 105 17 17 VAL HA H 4.321 0.002 1 106 17 17 VAL HB H 2.292 0.001 1 107 17 17 VAL HG1 H 1.120 0.003 1 108 17 17 VAL HG2 H 1.120 0.003 1 stop_ save_