data_5543 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shifts for Penetratin(W48F,W56F) in phospolipid bicelles and SDS micelles ; _BMRB_accession_number 5543 _BMRB_flat_file_name bmr5543.str _Entry_type original _Submission_date 2002-10-01 _Accession_date 2002-10-01 _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 Lindberg Mattias . . 2 Biverstahl Henrik . . 3 Graslund Astrid . . 4 Maler Lena . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-01 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 5542 'Penetratin in phospolipid bicelles.' stop_ _Original_release_date 2002-10-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Positioning Comparison of Two Variants of Penetratin in Two Different Membrane Mimicking Systems by NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22731168 _PubMed_ID 12846839 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lindberg Mattias . . 2 Biverstahl Henrik . . 3 Graslund Astrid . . 4 Maler Lena . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 270 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3055 _Page_last 3063 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_Penetratin _Saveframe_category molecular_system _Mol_system_name Penetratin(W48F,W56F) _Abbreviation_common Penetratin(W48F,W56F) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Penetratin(W48F,W56F) $Penetratin_W48F_W56F stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Penetratin_W48F_W56F _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Penetratin(W48F,W56F) _Abbreviation_common Penetratin(W48F,W56F) _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; RQIKIFFQNRRMKFKK ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLN 3 ILE 4 LYS 5 ILE 6 PHE 7 PHE 8 GLN 9 ASN 10 ARG 11 ARG 12 MET 13 LYS 14 PHE 15 LYS 16 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-03-03 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 5290 'third helix[W6F,W14F] of Antennapedia homeodomain' 100.00 16 100 100 0.65 PDB 1KZ2 'A Chain A, Solution Structure Of The ThirdHelix Of Antennapedia Homeodomain Derivative [w6f,W14f]' 100.00 16 100 100 0.65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Penetratin_W48F_W56F . . . . . . Unclassified. 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 $Penetratin_W48F_W56F 'cell free synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicell_solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Penetratin_W48F_W56F 2 mM . DMPC 10 mM . DMPG 90 mM . DHPC 192 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Penetratin_W48F_W56F 2 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.1 n/a temperature 318 1 K stop_ save_ save_Condition_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 0.1 n/a temperature 318 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.00 internal direct spherical internal parallel 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_chemical_shifts_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Penetratin(W48F,W56F) _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 GLN HA H 4.52 0.01 1 2 . 2 GLN HB2 H 2.03 0.01 2 3 . 2 GLN HB3 H 2.11 0.01 2 4 . 2 GLN HG2 H 2.4 0.01 2 5 . 3 ILE H H 8.4 0.01 1 6 . 3 ILE HA H 4.25 0.01 1 7 . 4 LYS H H 8.31 0.01 1 8 . 4 LYS HA H 4.37 0.01 1 9 . 5 ILE H H 7.81 0.01 1 10 . 5 ILE HA H 4.18 0.01 1 11 . 6 PHE H H 7.98 0.01 1 12 . 6 PHE HA H 4.58 0.01 1 13 . 6 PHE HB2 H 3.03 0.01 2 14 . 6 PHE HB3 H 2.95 0.01 2 15 . 7 PHE H H 8.01 0.01 1 16 . 7 PHE HA H 4.66 0.01 1 17 . 7 PHE HB2 H 3.17 0.01 2 18 . 7 PHE HB3 H 3.00 0.01 2 19 . 8 GLN H H 8.22 0.01 1 20 . 8 GLN HA H 4.31 0.01 1 21 . 8 GLN HB2 H 2.00 0.01 2 22 . 8 GLN HB3 H 2.07 0.01 2 23 . 8 GLN HG2 H 2.34 0.01 2 24 . 9 ASN H H 8.49 0.01 1 25 . 9 ASN HA H 4.64 0.01 1 26 . 9 ASN HB2 H 2.90 0.01 2 27 . 9 ASN HB3 H 2.81 0.01 2 28 . 10 ARG H H 8.22 0.01 1 29 . 10 ARG HA H 4.25 0.01 1 30 . 12 MET H H 8.14 0.01 1 31 . 12 MET HA H 4.4 0.01 1 32 . 12 MET HB2 H 1.98 0.01 2 33 . 12 MET HG2 H 2.49 0.01 2 34 . 12 MET HG3 H 2.44 0.01 2 35 . 13 LYS H H 8.07 0.01 1 36 . 13 LYS HA H 4.32 0.01 1 37 . 14 PHE H H 8.13 0.01 1 38 . 14 PHE HA H 4.74 0.01 1 39 . 14 PHE HB2 H 3.18 0.01 2 40 . 14 PHE HB3 H 3 0.01 2 41 . 15 LYS H H 8.11 0.01 1 42 . 15 LYS HA H 4.37 0.01 1 43 . 16 LYS H H 7.88 0.01 1 44 . 16 LYS HA H 4.15 0.01 1 stop_ save_ save_chemical_shifts_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY TOCSY stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $Condition_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Penetratin(W48F,W56F) _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 ARG HA H 4.15 0.01 1 2 . 2 GLN H H 8.54 0.01 1 3 . 2 GLN HA H 4.66 0.01 1 4 . 2 GLN HB2 H 2.03 0.01 2 5 . 2 GLN HB3 H 2.17 0.01 2 6 . 2 GLN HG2 H 2.38 0.01 2 7 . 3 ILE H H 8.01 0.01 1 8 . 3 ILE HA H 3.92 0.01 1 9 . 3 ILE HB H 1.98 0.01 1 10 . 3 ILE HG12 H 1.26 0.01 2 11 . 3 ILE HG2 H 1.62 0.01 1 12 . 3 ILE HD1 H 1 0.01 1 13 . 4 LYS H H 8 0.01 1 14 . 4 LYS HA H 4.07 0.01 1 15 . 4 LYS HB2 H 1.89 0.01 2 16 . 5 ILE H H 7.35 0.01 1 17 . 5 ILE HA H 3.85 0.01 1 18 . 5 ILE HB H 1.88 0.01 2 19 . 5 ILE HD1 H 0.85 0.01 1 20 . 6 PHE H H 7.74 0.01 1 21 . 6 PHE HA H 4.3 0.01 1 22 . 6 PHE HB2 H 3.09 0.01 2 23 . 7 PHE H H 7.84 0.01 1 24 . 7 PHE HA H 4.2 0.01 1 25 . 7 PHE HB2 H 3.29 0.01 2 26 . 7 PHE HB3 H 3.1 0.01 2 27 . 8 GLN H H 8.23 0.01 1 28 . 8 GLN HA H 4.07 0.01 1 29 . 8 GLN HB2 H 2.16 0.01 2 30 . 9 ASN H H 8.05 0.01 1 31 . 9 ASN HA H 4.61 0.01 1 32 . 9 ASN HB2 H 2.81 0.01 2 33 . 9 ASN HB3 H 2.74 0.01 2 34 . 10 ARG H H 7.6 0.01 1 35 . 10 ARG HA H 4.21 0.01 1 36 . 10 ARG HB2 H 1.82 0.01 2 37 . 10 ARG HB3 H 1.7 0.01 2 38 . 11 ARG H H 7.7 0.01 1 39 . 11 ARG HA H 4.2 0.01 1 40 . 11 ARG HB2 H 1.67 0.01 2 41 . 11 ARG HG2 H 1.28 0.01 2 42 . 12 MET H H 8.02 0.01 1 43 . 12 MET HA H 4.1 0.01 1 44 . 12 MET HB2 H 1.84 0.01 2 45 . 13 LYS H H 7.8 0.01 1 46 . 13 LYS HA H 4.32 0.01 1 47 . 13 LYS HB2 H 2.01 0.01 2 48 . 13 LYS HG2 H 2.54 0.01 2 49 . 14 PHE H H 7.69 0.01 1 50 . 14 PHE HA H 4.57 0.01 1 51 . 14 PHE HB2 H 3.2 0.01 2 52 . 14 PHE HB3 H 3 0.01 2 53 . 15 LYS H H 7.73 0.01 1 54 . 15 LYS HA H 4.3 0.01 1 55 . 15 LYS HB2 H 1.78 0.01 2 56 . 15 LYS HG2 H 1.44 0.01 2 57 . 16 LYS H H 7.77 0.01 1 58 . 16 LYS HA H 4.28 0.01 1 59 . 16 LYS HB2 H 1.84 0.01 1 60 . 16 LYS HG2 H 1.46 0.01 1 stop_ save_