data_15041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DPC micelle-bound NMR structures of Tritrp3 ; _BMRB_accession_number 15041 _BMRB_flat_file_name bmr15041.str _Entry_type original _Submission_date 2006-11-20 _Accession_date 2006-11-20 _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 Schibli D. J. . 2 Nguyen L. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-30 original author . stop_ _Original_release_date 2007-10-30 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure-function analysis of tritrpticin analogs: potential relationships between antimicrobial activities, model membrane interactions and their micelle-bound NMR structures ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16997878 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schibli D. J. . 2 Nguyen L. T. . 3 Kernaghan S. D. . 4 Rekdal O. . . 5 Vogel H. J. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical Journal' _Journal_volume 91 _Journal_issue 12 _Journal_ISSN 0006-3495 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4413 _Page_last 4426 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 13-mer_analogue_of_Prophenin-1_containing_WWW _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 13-mer_analogue_of_Prophenin-1_containing_WWW $13-mer_analogue_of_Prophenin-1_containing_WWW stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_13-mer_analogue_of_Prophenin-1_containing_WWW _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 13-mer_analogue_of_Prophenin-1_containing_WWW _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence VRRFAWWWAFLRRX loop_ _Residue_seq_code _Residue_label 1 VAL 2 ARG 3 ARG 4 PHE 5 ALA 6 TRP 7 TRP 8 TRP 9 ALA 10 PHE 11 LEU 12 ARG 13 ARG 14 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 20:27:44 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $13-mer_analogue_of_Prophenin-1_containing_WWW . . . . . . 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 $13-mer_analogue_of_Prophenin-1_containing_WWW 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '90% H2O, 10% D2O, 132 mM DPC-d38' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $13-mer_analogue_of_Prophenin-1_containing_WWW . mM 1 2 'natural abundance' DPC-d38 132 mM . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'J Linge, S O'Donoghue and M Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label $sample save_ save_1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label $sample save_ save_1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.7 . pH temperature 310 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 $citations $citations 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 '1H NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 13-mer_analogue_of_Prophenin-1_containing_WWW _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 VAL HA H 3.713 . . 2 1 1 VAL HB H 2.166 . . 3 1 1 VAL HG1 H 0.998 . . 4 2 2 ARG HA H 4.354 . . 5 2 2 ARG HB2 H 1.773 . . 6 2 2 ARG HG2 H 1.623 . . 7 2 2 ARG HG3 H 1.567 . . 8 2 2 ARG HD2 H 3.048 . . 9 3 3 ARG H H 8.585 . . 10 3 3 ARG HA H 4.256 . . 11 3 3 ARG HB2 H 1.778 . . 12 3 3 ARG HG2 H 1.559 . . 13 3 3 ARG HG3 H 1.453 . . 14 3 3 ARG HD2 H 3.120 . . 15 3 3 ARG HE H 7.297 . . 16 4 4 PHE H H 8.511 . . 17 4 4 PHE HA H 4.439 . . 18 4 4 PHE HB2 H 3.111 . . 19 4 4 PHE HD1 H 7.168 . . 20 4 4 PHE HE1 H 7.203 . . 21 5 5 ALA H H 8.112 . . 22 5 5 ALA HA H 4.045 . . 23 5 5 ALA HB H 1.359 . . 24 6 6 TRP H H 8.059 . . 25 6 6 TRP HA H 4.204 . . 26 6 6 TRP HB2 H 3.358 . . 27 6 6 TRP HB3 H 3.263 . . 28 6 6 TRP HD1 H 7.303 . . 29 6 6 TRP HE1 H 10.443 . . 30 6 6 TRP HE3 H 6.661 . . 31 6 6 TRP HZ2 H 7.323 . . 32 6 6 TRP HZ3 H 5.892 . . 33 6 6 TRP HH2 H 6.601 . . 34 7 7 TRP H H 7.309 . . 35 7 7 TRP HA H 4.205 . . 36 7 7 TRP HB2 H 3.091 . . 37 7 7 TRP HB3 H 2.907 . . 38 7 7 TRP HD1 H 6.749 . . 39 7 7 TRP HE1 H 10.078 . . 40 7 7 TRP HE3 H 7.301 . . 41 7 7 TRP HZ2 H 7.363 . . 42 7 7 TRP HZ3 H 6.869 . . 43 7 7 TRP HH2 H 7.041 . . 44 8 8 TRP H H 7.855 . . 45 8 8 TRP HA H 4.397 . . 46 8 8 TRP HB2 H 3.263 . . 47 8 8 TRP HB3 H 3.084 . . 48 8 8 TRP HD1 H 7.131 . . 49 8 8 TRP HE1 H 10.434 . . 50 8 8 TRP HE3 H 7.500 . . 51 8 8 TRP HZ2 H 7.476 . . 52 8 8 TRP HZ3 H 7.001 . . 53 8 8 TRP HH2 H 7.114 . . 54 9 9 ALA H H 7.626 . . 55 9 9 ALA HA H 3.922 . . 56 9 9 ALA HB H 1.359 . . 57 10 10 PHE H H 7.718 . . 58 10 10 PHE HA H 4.081 . . 59 10 10 PHE HB2 H 2.983 . . 60 10 10 PHE HB3 H 2.639 . . 61 10 10 PHE HD1 H 7.101 . . 62 10 10 PHE HE1 H 7.212 . . 63 11 11 LEU H H 7.818 . . 64 11 11 LEU HA H 3.929 . . 65 11 11 LEU HB2 H 1.728 . . 66 11 11 LEU HB3 H 1.466 . . 67 11 11 LEU HG H 1.875 . . 68 11 11 LEU HD1 H 0.897 . . 69 12 12 ARG H H 7.524 . . 70 12 12 ARG HA H 4.004 . . 71 12 12 ARG HB2 H 1.630 . . 72 12 12 ARG HB3 H 1.534 . . 73 12 12 ARG HG2 H 1.358 . . 74 12 12 ARG HD2 H 2.861 . . 75 12 12 ARG HE H 7.253 . . 76 13 13 ARG H H 7.609 . . 77 13 13 ARG HA H 4.095 . . 78 13 13 ARG HB2 H 1.816 . . 79 13 13 ARG HB3 H 1.742 . . 80 13 13 ARG HG2 H 1.644 . . 81 13 13 ARG HG3 H 1.580 . . 82 13 13 ARG HD2 H 3.108 . . 83 13 13 ARG HE H 7.290 . . 84 14 14 NH2 HN1 H 7.005 . . 85 14 14 NH2 HN2 H 7.289 . . stop_ save_