data_6151 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Transportan in phospholipid bicellar solution ; _BMRB_accession_number 6151 _BMRB_flat_file_name bmr6151.str _Entry_type original _Submission_date 2004-03-19 _Accession_date 2004-03-19 _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 Barany-Wallje E. . . 2 Andersson A. . . 3 Maler L. . . 4 Graslund A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution Structure and position of transportan in neutral phospholipid bicelles' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15178334 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barany-Wallje E. . . 2 Andersson A. . . 3 Graslund A. . . 4 Maler L. . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 567 _Journal_issue 2-3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 265 _Page_last 269 _Year 2004 _Details . loop_ _Keyword 'TRANSPORT PROTEIN' stop_ save_ ################################## # Molecular system description # ################################## save_system_Transportan _Saveframe_category molecular_system _Mol_system_name 'Transportan in bicellar solution with [DMPC]/[DHPC]=0.33' _Abbreviation_common Transportan _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Transportan $Transportan 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_Transportan _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Transportan _Abbreviation_common Transportan _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GWTLNSAGYLLGKINLKALA ALAKKIX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 TRP 3 3 THR 4 4 LEU 5 5 ASN 6 6 SER 7 7 ALA 8 8 GLY 9 9 TYR 10 10 LEU 11 11 LEU 12 12 GLY 13 13 LYS 14 14 ILE 15 15 ASN 16 16 LEU 17 17 LYS 18 18 ALA 19 19 LEU 20 20 ALA 21 21 ALA 22 22 LEU 23 23 ALA 24 24 LYS 25 25 LYS 26 26 ILE 27 27 LEU_NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-11-03 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 PDB 1SMZ "Structure Of Transportan In Phospholipid Bicellar Solution" 96.30 27 100.00 100.00 6.68e-07 stop_ save_ ###################### # Polymer residues # ###################### save_LEU_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-LEUCINAMIDE _Abbreviation_common LEU-NH2 _BMRB_code LEU_NH2 _PDB_code CLE _Standard_residue_derivative LEU loop_ _Mol_label _Residue_seq_code $Transportan 27 stop_ _Molecular_mass . _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? NT N2 N . 0 . ? HT1 1HN2 H . 0 . ? HT2 2HN2 H . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB1 H . 0 . ? HB3 HB2 H . 0 . ? HG HG H . 0 . ? HD11 1HD2 H . 0 . ? HD12 2HD2 H . 0 . ? HD13 3HD2 H . 0 . ? HD21 1HD1 H . 0 . ? HD22 2HD1 H . 0 . ? HD23 3HD1 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 CA ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD1 ? ? SING CG CD2 ? ? SING CG HG ? ? SING CD1 HD11 ? ? SING CD1 HD12 ? ? SING CD1 HD13 ? ? SING CD2 HD21 ? ? SING CD2 HD22 ? ? SING CD2 HD23 ? ? DOUB C O ? ? SING C NT ? ? SING NT HT1 ? ? SING NT HT2 ? ? 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 $Transportan . . . . . . 'This sequence does not occur naturally.' 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 $Transportan 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Transportan 1 mM . [DMPC]/[PHPC]=0.33 300 mM . 'phosphate buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Wuthrich, K. et al' save_ save_FELIX _Saveframe_category software _Name FELIX _Version 2000.1 loop_ _Task processing stop_ _Details Accelrys save_ save_VNMR _Saveframe_category software _Name VNMR _Version '6.1 A' loop_ _Task collection stop_ _Details Varian save_ save_PROCHECK _Saveframe_category software _Name PROCHECK _Version . loop_ _Task 'data analysis' stop_ _Details 'Laskowski, R.A. et al' save_ save_SUPPOSE _Saveframe_category software _Name SUPPOSE _Version . loop_ _Task refinement stop_ _Details 'Smith, J.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 . n/a temperature 310 . K pressure 1 . atm 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSPA H 1 'methyl protons' ppm 0 internal . . . . 1.0 $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Transportan _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 GLY HA2 H 3.85 0.02 2 2 2 2 TRP H H 7.47 0.02 1 3 2 2 TRP HD1 H 7.33 0.02 3 4 2 2 TRP HE1 H 10.23 0.02 3 5 2 2 TRP HE3 H 7.53 0.02 3 6 2 2 TRP HZ2 H 7.41 0.02 3 7 2 2 TRP HZ3 H 6.96 0.02 3 8 2 2 TRP HH2 H 7.04 0.02 3 9 2 2 TRP HA H 4.74 0.02 1 10 2 2 TRP HB2 H 3.22 0.02 2 11 2 2 TRP HB3 H 3.19 0.02 2 12 3 3 THR H H 8.02 0.02 1 13 3 3 THR HG2 H 1.15 0.02 1 14 3 3 THR HA H 4.36 0.02 1 15 3 3 THR HB H 4.44 0.02 1 16 4 4 LEU H H 8.52 0.02 1 17 4 4 LEU HB3 H 1.74 0.02 2 18 4 4 LEU HD1 H 0.96 0.02 2 19 4 4 LEU HD2 H 0.90 0.02 2 20 4 4 LEU HG H 1.64 0.02 1 21 4 4 LEU HA H 4.17 0.02 1 22 4 4 LEU HB2 H 1.66 0.02 2 23 5 5 ASN H H 8.27 0.02 1 24 5 5 ASN HD21 H 7.59 0.02 2 25 5 5 ASN HD22 H 6.88 0.02 2 26 5 5 ASN HA H 4.55 0.02 1 27 5 5 ASN HB2 H 2.80 0.02 2 28 6 6 SER H H 8.15 0.02 1 29 6 6 SER HB3 H 3.90 0.02 2 30 6 6 SER HA H 4.38 0.02 1 31 6 6 SER HB2 H 3.96 0.02 2 32 7 7 ALA H H 8.13 0.02 1 33 7 7 ALA HA H 4.20 0.02 1 34 7 7 ALA HB H 1.45 0.02 1 35 8 8 GLY H H 8.30 0.02 1 36 8 8 GLY HA2 H 3.96 0.02 2 37 8 8 GLY HA3 H 3.74 0.02 2 38 9 9 TYR H H 7.92 0.02 1 39 9 9 TYR HB3 H 3.08 0.02 2 40 9 9 TYR HD1 H 7.13 0.02 1 41 9 9 TYR HD2 H 7.13 0.02 1 42 9 9 TYR HE1 H 6.84 0.02 1 43 9 9 TYR HE2 H 6.84 0.02 1 44 9 9 TYR HA H 4.36 0.02 1 45 9 9 TYR HB2 H 3.13 0.02 2 46 10 10 LEU H H 7.79 0.02 1 47 10 10 LEU HD1 H 0.89 0.02 2 48 10 10 LEU HD2 H 0.91 0.02 2 49 10 10 LEU HG H 1.54 0.02 1 50 10 10 LEU HA H 3.94 0.02 1 51 10 10 LEU HB2 H 1.82 0.02 2 52 11 11 LEU H H 7.93 0.02 1 53 11 11 LEU HB3 H 1.59 0.02 2 54 11 11 LEU HD1 H 0.89 0.02 2 55 11 11 LEU HD2 H 0.92 0.02 2 56 11 11 LEU HG H 1.53 0.02 1 57 11 11 LEU HA H 4.23 0.02 1 58 11 11 LEU HB2 H 1.83 0.02 2 59 12 12 GLY H H 7.80 0.02 1 60 12 12 GLY HA2 H 3.89 0.02 2 61 13 13 LYS H H 7.63 0.02 1 62 13 13 LYS HB3 H 1.71 0.02 2 63 13 13 LYS HG2 H 1.51 0.02 2 64 13 13 LYS HG3 H 1.46 0.02 2 65 13 13 LYS HD2 H 1.60 0.02 1 66 13 13 LYS HD3 H 1.60 0.02 1 67 13 13 LYS HE2 H 3.00 0.02 1 68 13 13 LYS HE3 H 3.00 0.02 1 69 13 13 LYS HA H 4.13 0.02 1 70 13 13 LYS HB2 H 2.03 0.02 2 71 14 14 ILE H H 8.02 0.02 1 72 14 14 ILE HG2 H 0.91 0.02 1 73 14 14 ILE HG12 H 1.67 0.02 2 74 14 14 ILE HG13 H 1.15 0.02 2 75 14 14 ILE HD1 H 0.85 0.02 1 76 14 14 ILE HA H 4.07 0.02 1 77 14 14 ILE HB H 1.81 0.02 1 78 15 15 ASN H H 7.86 0.02 1 79 15 15 ASN HB3 H 2.92 0.02 2 80 15 15 ASN HD21 H 7.78 0.02 2 81 15 15 ASN HD22 H 6.89 0.02 2 82 15 15 ASN HA H 4.82 0.02 1 83 15 15 ASN HB2 H 3.04 0.02 2 84 16 16 LEU H H 8.77 0.02 1 85 16 16 LEU HB3 H 1.83 0.02 2 86 16 16 LEU HD1 H 0.98 0.02 2 87 16 16 LEU HD2 H 0.88 0.02 2 88 16 16 LEU HG H 1.60 0.02 4 89 16 16 LEU HA H 4.03 0.02 1 90 16 16 LEU HB2 H 1.60 0.02 4 91 17 17 LYS H H 8.23 0.02 1 92 17 17 LYS HB3 H 1.88 0.02 2 93 17 17 LYS HG2 H 1.51 0.02 2 94 17 17 LYS HG3 H 1.45 0.02 2 95 17 17 LYS HD2 H 1.60 0.02 2 96 17 17 LYS HD3 H 1.73 0.02 2 97 17 17 LYS HA H 4.02 0.02 1 98 17 17 LYS HB2 H 1.94 0.02 2 99 18 18 ALA H H 7.88 0.02 1 100 18 18 ALA HA H 4.23 0.02 1 101 18 18 ALA HB H 1.50 0.02 1 102 19 19 LEU H H 7.87 0.02 1 103 19 19 LEU HB3 H 1.71 0.02 2 104 19 19 LEU HD1 H 0.92 0.02 2 105 19 19 LEU HD2 H 0.82 0.02 2 106 19 19 LEU HG H 1.28 0.02 1 107 19 19 LEU HA H 3.94 0.02 1 108 19 19 LEU HB2 H 1.88 0.02 2 109 20 20 ALA H H 8.37 0.02 1 110 20 20 ALA HA H 3.97 0.02 1 111 20 20 ALA HB H 1.52 0.02 1 112 21 21 ALA H H 7.78 0.02 1 113 21 21 ALA HA H 4.12 0.02 1 114 21 21 ALA HB H 1.54 0.02 1 115 22 22 LEU H H 7.91 0.02 1 116 22 22 LEU HB3 H 1.73 0.02 2 117 22 22 LEU HD1 H 0.91 0.02 2 118 22 22 LEU HD2 H 0.96 0.02 2 119 22 22 LEU HG H 1.67 0.02 1 120 22 22 LEU HA H 4.14 0.02 1 121 22 22 LEU HB2 H 1.83 0.02 2 122 23 23 ALA H H 8.40 0.02 1 123 23 23 ALA HA H 3.89 0.02 1 124 23 23 ALA HB H 1.46 0.02 1 125 24 24 LYS H H 8.02 0.02 1 126 24 24 LYS HB3 H 1.91 0.02 2 127 24 24 LYS HG2 H 1.46 0.02 2 128 24 24 LYS HG3 H 1.53 0.02 2 129 24 24 LYS HD2 H 1.60 0.02 2 130 24 24 LYS HD3 H 1.72 0.02 2 131 24 24 LYS HE2 H 3.00 0.02 2 132 24 24 LYS HE3 H 2.89 0.02 2 133 24 24 LYS HA H 3.92 0.02 2 134 24 24 LYS HB2 H 1.94 0.02 2 135 25 25 LYS H H 7.63 0.02 1 136 25 25 LYS HB3 H 1.81 0.02 2 137 25 25 LYS HG2 H 1.38 0.02 1 138 25 25 LYS HG3 H 1.38 0.02 1 139 25 25 LYS HD2 H 1.60 0.02 1 140 25 25 LYS HD3 H 1.60 0.02 1 141 25 25 LYS HE2 H 2.96 0.02 2 142 25 25 LYS HE3 H 2.81 0.02 2 143 25 25 LYS HZ H 7.12 0.02 2 144 25 25 LYS HA H 4.31 0.02 1 145 25 25 LYS HB2 H 1.91 0.02 2 146 26 26 ILE H H 7.49 0.02 1 147 26 26 ILE HG12 H 1.15 0.02 2 148 26 26 ILE HG13 H 1.67 0.02 2 149 26 26 ILE HD1 H 0.85 0.02 1 150 26 26 ILE HA H 4.01 0.02 1 151 26 26 ILE HB H 1.96 0.02 1 152 27 27 LEU_NH2 H H 7.79 0.02 1 153 27 27 LEU_NH2 HD1 H 0.88 0.02 2 154 27 27 LEU_NH2 HD2 H 0.88 0.02 2 155 27 27 LEU_NH2 HG H 1.54 0.02 1 156 27 27 LEU_NH2 HA H 4.00 0.02 1 157 27 27 LEU_NH2 HB2 H 1.82 0.02 2 stop_ save_