data_34357 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure investigations of Protegrin-4 by High resolution NMR spectroscopy ; _BMRB_accession_number 34357 _BMRB_flat_file_name bmr34357.str _Entry_type original _Submission_date 2019-01-29 _Accession_date 2019-01-29 _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 Usachev K. S. . 2 Kolosova O. A. . 3 Klochkova E. A. . 4 Klochkov V. V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-26 original BMRB . stop_ _Original_release_date 2019-09-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure investigations of Protegrin-4 by High resolution NMR spectroscopy ; _Citation_status published _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 Usachev K. S. . 2 Kolosova O. A. . 3 Klochkova E. A. . 4 Klochkov V. V. . stop_ _Journal_abbreviation 'Mol. Biol. Cell' _Journal_name_full 'Molecular Biology of the Cell' _Journal_volume 29 _Journal_issue 26 _Journal_ISSN 1059-1524 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 561 _Page_last . _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Protegrin-4 _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 entity_1 _Molecular_mass 2109.573 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; RGGRLCYCRGWICFCVGR ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLY 3 GLY 4 ARG 5 LEU 6 CYS 7 TYR 8 CYS 9 ARG 10 GLY 11 TRP 12 ILE 13 CYS 14 PHE 15 CYS 16 VAL 17 GLY 18 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_1 Pig 9823 Eukaryota Metazoa Sus scrofa 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '5.1 mM Protegrin 4, 20 mM CHAPS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5.1 mM 'natural abundance' CHAPS 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name cc _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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_ ####################### # 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 . 'Not defined' pH 6.8 . pH pressure 1 . atm temperature 293 . 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 protons' ppm 0.000 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 COSY' '2D 1H-1H NOESY' 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 2 2 GLY H H 8.741 0.0 1 2 2 2 GLY HA2 H 3.980 0.002 1 3 3 3 GLY H H 8.319 0.001 1 4 3 3 GLY HA2 H 3.957 0.003 1 5 4 4 ARG H H 8.182 0.002 1 6 4 4 ARG HA H 4.295 0.001 1 7 4 4 ARG HB2 H 1.721 . 2 8 4 4 ARG HB3 H 1.808 . 2 9 4 4 ARG HG2 H 1.501 . 2 10 4 4 ARG HG3 H 1.616 . 2 11 5 5 LEU H H 8.023 0.0 1 12 5 5 LEU HA H 5.449 0.001 1 13 5 5 LEU HB2 H 1.646 . 1 14 5 5 LEU HG H 1.523 0.001 1 15 5 5 LEU HD1 H 0.811 0.001 1 16 6 6 CYS H H 9.347 0.001 1 17 6 6 CYS HA H 4.821 0.003 1 18 6 6 CYS HB2 H 2.691 0.008 2 19 6 6 CYS HB3 H 2.722 0.006 2 20 7 7 TYR H H 8.809 0.002 1 21 7 7 TYR HA H 5.568 0.001 1 22 7 7 TYR HB2 H 2.721 . 2 23 7 7 TYR HB3 H 2.720 0.002 2 24 7 7 TYR HD1 H 6.920 0.0 1 25 7 7 TYR HD2 H 6.920 0.0 1 26 7 7 TYR HE1 H 6.580 0.005 1 27 7 7 TYR HE2 H 6.580 0.005 1 28 8 8 CYS H H 8.828 0.002 1 29 8 8 CYS HA H 4.255 0.0 1 30 8 8 CYS HB2 H 2.592 0.0 2 31 8 8 CYS HB3 H 2.376 0.0 2 32 9 9 ARG H H 9.128 0.001 1 33 9 9 ARG HA H 3.782 0.001 1 34 9 9 ARG HB2 H 1.983 . 2 35 9 9 ARG HB3 H 1.715 . 2 36 9 9 ARG HG2 H 1.550 . 1 37 10 10 GLY H H 6.960 0.004 1 38 10 10 GLY HA2 H 3.622 . 2 39 10 10 GLY HA3 H 4.185 0.001 2 40 11 11 TRP H H 7.950 0.003 1 41 11 11 TRP HA H 5.047 0.0 1 42 11 11 TRP HD1 H 7.219 0.001 1 43 11 11 TRP HE1 H 10.21 0.0 1 44 11 11 TRP HE3 H 6.976 0.001 1 45 11 11 TRP HZ2 H 7.318 0.001 1 46 11 11 TRP HZ3 H 6.701 0.002 1 47 11 11 TRP HH2 H 6.893 0.003 1 48 12 12 ILE H H 9.382 0.003 1 49 12 12 ILE HA H 4.825 0.002 1 50 12 12 ILE HB H 2.675 0.003 1 51 12 12 ILE HG12 H 0.921 0.006 1 52 13 13 CYS H H 8.907 0.003 1 53 13 13 CYS HA H 5.730 0.001 1 54 14 14 PHE H H 9.804 0.004 1 55 14 14 PHE HA H 5.502 0.002 1 56 14 14 PHE HD1 H 7.106 0.004 1 57 14 14 PHE HD2 H 7.106 0.004 1 58 14 14 PHE HE1 H 6.993 0.015 1 59 14 14 PHE HE2 H 6.993 0.015 1 60 15 15 CYS H H 8.221 0.002 1 61 15 15 CYS HA H 3.519 0.0 1 62 15 15 CYS HG H 1.722 . 1 63 16 16 VAL H H 8.355 0.001 1 64 16 16 VAL HA H 4.129 0.001 1 65 16 16 VAL HB H 2.200 0.002 1 66 16 16 VAL HG1 H 0.900 0.0 2 67 16 16 VAL HG2 H 0.400 0.002 2 68 17 17 GLY H H 8.183 0.001 1 69 17 17 GLY HA2 H 3.899 0.0 2 70 17 17 GLY HA3 H 3.785 0.001 2 71 18 18 ARG H H 7.728 0.0 1 72 18 18 ARG HA H 4.082 . 1 73 18 18 ARG HB2 H 1.738 . 2 74 18 18 ARG HB3 H 1.584 . 2 75 18 18 ARG HG2 H 1.480 . 1 stop_ save_