data_26050 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE OF DK17 IN POPC:POPG:CHOLESTEROL:GM1 LUVS ; _BMRB_accession_number 26050 _BMRB_flat_file_name bmr26050.str _Entry_type original _Submission_date 2016-05-11 _Accession_date 2016-05-26 _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 Bera Swapna . . 2 Bhunia Anirban . . 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 2017-03-16 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26049 'STRUCTURE OF DK17 IN GM1 LUVS' 26051 'STRUCTURES OF DK17 IN TBLE LUVS' stop_ _Original_release_date 2016-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Elucidation of the Cell-Penetrating Penetratin Peptide in Model Membranes at the Atomic Level: Probing Hydrophobic Interactions in the Blood-Brain Barrier ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27532224 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bera Swapna . . 2 Kar Rajiv K. . 3 Mondal Susanta . . 4 Pahan Kalipada . . 5 Bhunia Anirban . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 55 _Journal_issue 35 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4982 _Page_last 4996 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DK17 IN POPC:POPG:CHOLESTEROL:GM1 LUVS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DK17 IN POPC:POPG:CHOLESTEROL:GM1 LUVS' $CELL_PENETRATING_PEPTIDES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CELL_PENETRATING_PEPTIDES _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CELL_PENETRATING_PEPTIDES _Molecular_mass 2368.891 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; DRQIKIWFQNRRMKWKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 ARG 3 3 GLN 4 4 ILE 5 5 LYS 6 6 ILE 7 7 TRP 8 8 PHE 9 9 GLN 10 10 ASN 11 11 ARG 12 12 ARG 13 13 MET 14 14 LYS 15 15 TRP 16 16 LYS 17 17 LYS 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 $CELL_PENETRATING_PEPTIDES . . . . . . 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 $CELL_PENETRATING_PEPTIDES 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DK17_MIXEDLIPIDS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CELL_PENETRATING_PEPTIDES 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' DSS 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $DK17_MIXEDLIPIDS save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $DK17_MIXEDLIPIDS 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' 10 . mM pH 4.5 . pH pressure 1 . atm temperature 288 . 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 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 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 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $DK17_MIXEDLIPIDS stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DK17 IN POPC:POPG:CHOLESTEROL:GM1 LUVS' _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 ASP HA H 4.548 0.005 1 2 1 1 ASP HB2 H 2.753 0.000 2 3 1 1 ASP HB3 H 2.753 0.000 2 4 1 1 ASP H H 8.396 0.002 1 5 2 2 ARG H H 8.220 0.001 1 6 2 2 ARG HA H 4.362 0.004 1 7 2 2 ARG HB2 H 1.890 0.003 2 8 2 2 ARG HB3 H 1.757 0.002 2 9 2 2 ARG HG2 H 1.679 0.000 4 10 2 2 ARG HG3 H 1.679 0.000 4 11 3 3 GLN H H 8.393 0.006 1 12 3 3 GLN HA H 4.206 0.002 1 13 3 3 GLN HB2 H 1.970 0.005 2 14 3 3 GLN HB3 H 1.970 0.005 2 15 3 3 GLN HG2 H 2.261 0.000 4 16 3 3 GLN HG3 H 2.261 0.000 4 17 4 4 ILE H H 8.120 0.002 1 18 4 4 ILE HA H 4.035 0.000 1 19 4 4 ILE HB H 1.814 0.002 1 20 4 4 ILE HG12 H 1.436 0.000 2 21 4 4 ILE HG2 H 1.143 0.000 2 22 4 4 ILE HD1 H 0.838 0.003 1 23 5 5 LYS H H 8.281 0.002 1 24 5 5 LYS HA H 4.199 0.001 1 25 5 5 LYS HB2 H 1.619 0.000 2 26 5 5 LYS HB3 H 1.619 0.000 2 27 5 5 LYS HG2 H 1.296 0.000 4 28 5 5 LYS HG3 H 1.296 0.000 4 29 5 5 LYS HD2 H 1.484 0.000 4 30 5 5 LYS HD3 H 1.484 0.000 4 31 6 6 ILE H H 8.043 0.001 1 32 6 6 ILE HA H 4.012 0.002 1 33 6 6 ILE HB H 1.730 0.002 1 34 6 6 ILE HG12 H 1.393 0.000 2 35 6 6 ILE HG2 H 1.083 0.004 2 36 6 6 ILE HD1 H 0.752 0.000 1 37 7 7 TRP H H 8.206 0.003 1 38 7 7 TRP HA H 4.544 0.002 1 39 7 7 TRP HB2 H 3.163 0.006 2 40 7 7 TRP HB3 H 3.163 0.006 2 41 7 7 TRP HD1 H 7.086 0.001 4 42 7 7 TRP HE3 H 7.436 0.002 4 43 8 8 PHE H H 8.110 0.002 1 44 8 8 PHE HA H 4.366 0.001 1 45 8 8 PHE HB2 H 2.971 0.000 2 46 8 8 PHE HB3 H 2.971 0.000 2 47 8 8 PHE HD1 H 7.172 0.000 3 48 8 8 PHE HD2 H 7.172 0.000 3 49 8 8 PHE HE1 H 7.287 0.003 3 50 8 8 PHE HE2 H 7.287 0.003 3 51 9 9 GLN H H 8.210 0.004 1 52 9 9 GLN HA H 4.043 0.002 1 53 9 9 GLN HB2 H 1.889 0.003 2 54 9 9 GLN HB3 H 1.889 0.003 2 55 9 9 GLN HG2 H 2.199 0.000 4 56 9 9 GLN HG3 H 2.199 0.000 4 57 9 9 GLN HE21 H 7.504 0.001 2 58 10 10 ASN H H 8.388 0.000 1 59 10 10 ASN HA H 4.549 0.000 1 60 10 10 ASN HB2 H 2.772 0.002 2 61 10 10 ASN HB3 H 2.772 0.002 2 62 10 10 ASN HD21 H 7.651 0.003 2 63 10 10 ASN HD22 H 6.949 0.001 2 64 11 11 ARG H H 8.167 0.003 1 65 11 11 ARG HA H 4.186 0.000 2 66 11 11 ARG HB2 H 1.877 0.000 2 67 11 11 ARG HB3 H 1.877 0.000 2 68 11 11 ARG HG2 H 1.665 0.000 4 69 11 11 ARG HG3 H 1.665 0.000 4 70 12 12 ARG H H 8.225 0.004 1 71 12 12 ARG HA H 4.177 0.001 1 72 12 12 ARG HB2 H 1.724 0.000 2 73 12 12 ARG HB3 H 1.724 0.000 2 74 12 12 ARG HG2 H 1.675 0.002 4 75 12 12 ARG HG3 H 1.675 0.002 4 76 13 13 MET H H 8.330 0.003 1 77 13 13 MET HA H 4.479 0.001 1 78 13 13 MET HB2 H 1.986 0.000 2 79 13 13 MET HB3 H 1.986 0.000 2 80 13 13 MET HG2 H 2.609 0.001 2 81 13 13 MET HG3 H 2.609 0.001 2 82 14 14 LYS H H 8.510 0.001 1 83 14 14 LYS HA H 4.201 0.005 1 84 14 14 LYS HB2 H 1.837 0.000 2 85 14 14 LYS HB3 H 1.837 0.000 2 86 14 14 LYS HG2 H 1.591 0.000 4 87 14 14 LYS HG3 H 1.591 0.000 4 88 14 14 LYS HD2 H 1.735 0.000 4 89 14 14 LYS HD3 H 1.735 0.000 4 90 15 15 TRP H H 8.163 0.002 1 91 15 15 TRP HA H 4.551 0.004 1 92 15 15 TRP HB2 H 3.184 0.000 2 93 15 15 TRP HB3 H 3.184 0.000 2 94 15 15 TRP HD1 H 7.169 0.004 4 95 15 15 TRP HE3 H 7.533 0.001 4 96 16 16 LYS H H 7.992 0.003 1 97 16 16 LYS HA H 4.142 0.002 1 98 16 16 LYS HB2 H 1.655 0.000 2 99 16 16 LYS HB3 H 1.655 0.000 2 100 16 16 LYS HD2 H 1.548 0.000 4 101 16 16 LYS HD3 H 1.548 0.000 4 102 17 17 LYS HA H 4.180 0.000 1 103 17 17 LYS HB2 H 1.745 0.000 2 104 17 17 LYS HB3 H 1.745 0.000 2 105 17 17 LYS HG2 H 1.500 0.000 4 106 17 17 LYS HG3 H 1.500 0.000 4 107 17 17 LYS HD2 H 1.645 0.000 4 108 17 17 LYS HD3 H 1.645 0.000 4 stop_ save_