data_15044 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DPC micelle-bound NMR structures of Tritrp8 ; _BMRB_accession_number 15044 _BMRB_flat_file_name bmr15044.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" 91 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 none _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 VRRFPWWWAFLRRX loop_ _Residue_seq_code _Residue_label 1 VAL 2 ARG 3 ARG 4 PHE 5 PRO 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 20:40:07 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, 150 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 3 'natural abundance' DPC-d38 150 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_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-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 '2D 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 3.762 . . 2 1 1 VAL HB H 2.145 . . 3 1 1 VAL HG1 H 0.974 . . 4 2 2 ARG HA H 4.301 . . 5 2 2 ARG HB2 H 1.686 . . 6 2 2 ARG HG2 H 1.518 . . 7 2 2 ARG HG3 H 1.470 . . 8 2 2 ARG HD2 H 3.039 . . 9 3 3 ARG H H 8.268 . . 10 3 3 ARG HA H 4.292 . . 11 3 3 ARG HB2 H 1.642 . . 12 3 3 ARG HB3 H 1.712 . . 13 3 3 ARG HG2 H 1.550 . . 14 3 3 ARG HG3 H 1.489 . . 15 3 3 ARG HD2 H 3.130 . . 16 4 4 PHE H H 8.307 . . 17 4 4 PHE HA H 4.420 . . 18 4 4 PHE HB2 H 2.711 . . 19 4 4 PHE HB3 H 2.621 . . 20 4 4 PHE HD1 H 6.747 . . 21 4 4 PHE HE1 H 6.993 . . 22 4 4 PHE HZ H 7.042 . . 23 5 5 PRO HA H 4.283 . . 24 5 5 PRO HB2 H 1.861 . . 25 5 5 PRO HB3 H 0.620 . . 26 5 5 PRO HG2 H 1.194 . . 27 5 5 PRO HG3 H 1.620 . . 28 5 5 PRO HD2 H 3.448 . . 29 5 5 PRO HD3 H 2.814 . . 30 6 6 TRP H H 8.324 . . 31 6 6 TRP HA H 4.313 . . 32 6 6 TRP HB2 H 3.345 . . 33 6 6 TRP HB3 H 3.479 . . 34 6 6 TRP HD1 H 7.661 . . 35 6 6 TRP HE1 H 11.136 . . 36 6 6 TRP HE3 H 7.389 . . 37 6 6 TRP HZ2 H 7.542 . . 38 6 6 TRP HZ3 H 6.837 . . 39 6 6 TRP HH2 H 7.031 . . 40 7 7 TRP H H 6.237 . . 41 7 7 TRP HA H 4.058 . . 42 7 7 TRP HB2 H 1.699 . . 43 7 7 TRP HB3 H 3.036 . . 44 7 7 TRP HD1 H 6.273 . . 45 7 7 TRP HE1 H 10.598 . . 46 7 7 TRP HE3 H 7.253 . . 47 7 7 TRP HZ2 H 7.394 . . 48 7 7 TRP HZ3 H 6.952 . . 49 7 7 TRP HH2 H 7.091 . . 50 8 8 TRP H H 7.316 . . 51 8 8 TRP HA H 4.206 . . 52 8 8 TRP HB2 H 2.766 . . 53 8 8 TRP HB3 H 3.029 . . 54 8 8 TRP HD1 H 6.666 . . 55 8 8 TRP HE1 H 10.006 . . 56 8 8 TRP HE3 H 7.244 . . 57 8 8 TRP HZ2 H 7.359 . . 58 8 8 TRP HZ3 H 6.945 . . 59 8 8 TRP HH2 H 7.062 . . 60 9 9 ALA H H 7.573 . . 61 9 9 ALA HA H 3.902 . . 62 9 9 ALA HB H 1.331 . . 63 10 10 PHE H H 7.555 . . 64 10 10 PHE HA H 4.314 . . 65 10 10 PHE HB2 H 3.204 . . 66 10 10 PHE HB3 H 3.087 . . 67 10 10 PHE HD1 H 7.311 . . 68 10 10 PHE HE1 H 7.403 . . 69 10 10 PHE HZ H 7.356 . . 70 11 11 LEU H H 7.489 . . 71 11 11 LEU HA H 4.060 . . 72 11 11 LEU HB2 H 1.420 . . 73 11 11 LEU HB3 H 1.612 . . 74 11 11 LEU HG H 1.755 . . 75 11 11 LEU HD1 H 0.814 . . 76 12 12 ARG H H 7.490 . . 77 12 12 ARG HA H 4.102 . . 78 12 12 ARG HB2 H 1.573 . . 79 12 12 ARG HB3 H 1.677 . . 80 12 12 ARG HG2 H 1.414 . . 81 12 12 ARG HD2 H 2.968 . . 82 12 12 ARG HE H 7.352 . . 83 13 13 ARG H H 7.822 . . 84 13 13 ARG HA H 4.170 . . 85 13 13 ARG HB2 H 1.770 . . 86 13 13 ARG HB3 H 1.874 . . 87 13 13 ARG HG2 H 1.676 . . 88 13 13 ARG HG3 H 1.628 . . 89 13 13 ARG HD2 H 3.155 . . 90 13 13 ARG HE H 7.422 . . 91 14 14 NH2 HN1 H 7.425 . . stop_ save_