data_18830 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of ALPS-23 peptide in SDS micelles ; _BMRB_accession_number 18830 _BMRB_flat_file_name bmr18830.str _Entry_type original _Submission_date 2012-11-08 _Accession_date 2012-11-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Helix-turn-helix structure sensing membrane curvature' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mouret Liza . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-11-26 original author . stop_ _Original_release_date 2013-11-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of ALPS peptide in SDS micelles.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mouret Liza . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ALPS-23 peptide in SDS micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ALPS-23 peptide in SDS micelles' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2445.656 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; DFLNSAMSSLYSGWSSFTTG ASK ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 PHE 3 LEU 4 ASN 5 SER 6 ALA 7 MET 8 SER 9 SER 10 LEU 11 TYR 12 SER 13 GLY 14 TRP 15 SER 16 SER 17 PHE 18 THR 19 THR 20 GLY 21 ALA 22 SER 23 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2M0W "Solution Structure Of Alps-23 Peptide In Sds Micelles" 100.00 23 100.00 100.00 2.26e-05 GB AAC52337 "ADP-ribosylation factor-directed GTPase-activating protein 1 [Rattus norvegicus]" 100.00 415 100.00 100.00 1.21e-04 GB AAH70895 "Arfgap1 protein [Rattus norvegicus]" 100.00 304 100.00 100.00 8.13e-05 GB ABA02182 "ADP-ribosylation factor GTPase activating protein 1 brain isoform [Rattus norvegicus]" 100.00 403 100.00 100.00 1.27e-04 GB ABA02183 "ADP-ribosylation factor GTPase activating protein 1 heart isoform [Rattus norvegicus]" 100.00 425 100.00 100.00 1.22e-04 GB EDL88772 "ADP-ribosylation factor GTPase activating protein 1, isoform CRA_a [Rattus norvegicus]" 100.00 268 100.00 100.00 5.32e-05 PRF 2203456A "ADP-ribosylation factor" 100.00 415 100.00 100.00 1.21e-04 REF NP_659558 "ADP-ribosylation factor GTPase-activating protein 1 [Rattus norvegicus]" 100.00 415 100.00 100.00 1.21e-04 REF XP_004430257 "PREDICTED: ADP-ribosylation factor GTPase-activating protein 1 isoform 1 [Ceratotherium simum simum]" 100.00 423 100.00 100.00 1.22e-04 REF XP_004430258 "PREDICTED: ADP-ribosylation factor GTPase-activating protein 1 isoform 2 [Ceratotherium simum simum]" 100.00 415 100.00 100.00 1.17e-04 REF XP_006235793 "PREDICTED: ADP-ribosylation factor GTPase-activating protein 1 isoform X1 [Rattus norvegicus]" 100.00 425 100.00 100.00 1.22e-04 REF XP_006235794 "PREDICTED: ADP-ribosylation factor GTPase-activating protein 1 isoform X1 [Rattus norvegicus]" 100.00 425 100.00 100.00 1.22e-04 SP Q62848 "RecName: Full=ADP-ribosylation factor GTPase-activating protein 1; Short=ARF GAP 1; AltName: Full=ADP-ribosylation factor 1 GTP" 100.00 415 100.00 100.00 1.21e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O+sds 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DIANA _Saveframe_category software _Name DIANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun 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_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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' 0 . M pH 4.7 . pH pressure 1 . atm temperature 323 . 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 0.00 internal direct . . . 1.000000000 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 NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ALPS-23 peptide in SDS micelles' _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 4.687 0.011 . 2 1 1 ASP HB2 H 2.910 0.004 . 3 1 1 ASP HB3 H 2.910 0.004 . 4 2 2 PHE H H 8.129 0.003 . 5 2 2 PHE HA H 4.470 0.004 . 6 2 2 PHE HB2 H 3.320 0.003 . 7 2 2 PHE HB3 H 3.175 0.007 . 8 2 2 PHE HD1 H 7.296 0.004 . 9 2 2 PHE HD2 H 7.296 0.004 . 10 2 2 PHE HE1 H 7.328 0.000 . 11 2 2 PHE HE2 H 7.328 0.000 . 12 3 3 LEU H H 7.971 0.004 . 13 3 3 LEU HA H 4.027 0.004 . 14 3 3 LEU HB2 H 1.758 0.002 . 15 3 3 LEU HB3 H 1.644 0.005 . 16 3 3 LEU HG H 1.631 0.000 . 17 3 3 LEU HD1 H 0.951 0.001 . 18 3 3 LEU HD2 H 0.994 0.001 . 19 4 4 ASN H H 8.059 0.002 . 20 4 4 ASN HA H 4.489 0.004 . 21 4 4 ASN HB2 H 2.865 0.002 . 22 4 4 ASN HB3 H 2.903 0.005 . 23 4 4 ASN HD21 H 7.676 0.002 . 24 4 4 ASN HD22 H 6.885 0.003 . 25 5 5 SER H H 8.178 0.002 . 26 5 5 SER HA H 4.355 0.004 . 27 5 5 SER HB2 H 4.035 0.006 . 28 5 5 SER HB3 H 4.035 0.006 . 29 6 6 ALA H H 8.405 0.001 . 30 6 6 ALA HA H 4.160 0.003 . 31 6 6 ALA HB H 1.398 0.001 . 32 7 7 MET H H 8.379 0.001 . 33 7 7 MET HA H 4.240 0.002 . 34 7 7 MET HB2 H 2.109 0.006 . 35 7 7 MET HB3 H 2.206 0.003 . 36 7 7 MET HG2 H 2.582 0.006 . 37 7 7 MET HG3 H 2.719 0.005 . 38 8 8 SER H H 8.060 0.002 . 39 8 8 SER HA H 4.356 0.005 . 40 8 8 SER HB2 H 4.108 0.000 . 41 8 8 SER HB3 H 4.108 0.000 . 42 9 9 SER H H 8.104 0.001 . 43 9 9 SER HA H 4.441 0.002 . 44 9 9 SER HB2 H 4.111 0.005 . 45 9 9 SER HB3 H 4.111 0.005 . 46 10 10 LEU H H 8.259 0.001 . 47 10 10 LEU HA H 4.235 0.003 . 48 10 10 LEU HB2 H 1.924 0.002 . 49 10 10 LEU HB3 H 1.670 0.007 . 50 10 10 LEU HG H 1.833 0.000 . 51 10 10 LEU HD1 H 0.955 0.013 . 52 10 10 LEU HD2 H 0.955 0.013 . 53 11 11 TYR H H 8.404 0.003 . 54 11 11 TYR HA H 4.415 0.003 . 55 11 11 TYR HB2 H 3.214 0.001 . 56 11 11 TYR HB3 H 3.214 0.001 . 57 11 11 TYR HD1 H 7.179 0.003 . 58 11 11 TYR HD2 H 7.179 0.003 . 59 11 11 TYR HE1 H 6.895 0.003 . 60 11 11 TYR HE2 H 6.895 0.003 . 61 12 12 SER H H 8.334 0.001 . 62 12 12 SER HA H 4.305 0.004 . 63 12 12 SER HB2 H 4.118 0.000 . 64 12 12 SER HB3 H 4.118 0.000 . 65 13 13 GLY H H 8.270 0.001 . 66 13 13 GLY HA2 H 4.089 0.006 . 67 13 13 GLY HA3 H 3.834 0.001 . 68 14 14 TRP H H 8.538 0.001 . 69 14 14 TRP HA H 4.531 0.003 . 70 14 14 TRP HB2 H 3.428 0.002 . 71 14 14 TRP HB3 H 3.428 0.002 . 72 14 14 TRP HD1 H 7.168 0.003 . 73 14 14 TRP HE1 H 9.922 0.001 . 74 14 14 TRP HE3 H 7.464 0.002 . 75 14 14 TRP HZ2 H 7.500 0.001 . 76 14 14 TRP HZ3 H 6.992 0.004 . 77 14 14 TRP HH2 H 7.167 0.001 . 78 15 15 SER H H 8.295 0.002 . 79 15 15 SER HA H 4.021 0.004 . 80 15 15 SER HB2 H 3.922 0.007 . 81 15 15 SER HB3 H 3.770 0.001 . 82 16 16 SER H H 7.974 0.003 . 83 16 16 SER HA H 4.297 0.001 . 84 16 16 SER HB2 H 3.938 0.002 . 85 16 16 SER HB3 H 3.997 0.003 . 86 17 17 PHE H H 8.081 0.002 . 87 17 17 PHE HA H 4.499 0.004 . 88 17 17 PHE HB2 H 3.189 0.005 . 89 17 17 PHE HB3 H 3.101 0.003 . 90 17 17 PHE HD1 H 7.159 0.004 . 91 17 17 PHE HD2 H 7.159 0.004 . 92 17 17 PHE HE1 H 7.296 0.004 . 93 17 17 PHE HE2 H 7.296 0.004 . 94 18 18 THR H H 7.887 0.002 . 95 18 18 THR HA H 4.059 0.000 . 96 18 18 THR HB H 4.072 0.000 . 97 18 18 THR HG2 H 0.819 0.002 . 98 19 19 THR H H 7.743 0.002 . 99 19 19 THR HA H 4.323 0.000 . 100 19 19 THR HB H 4.323 0.000 . 101 19 19 THR HG2 H 1.279 0.003 . 102 20 20 GLY H H 8.031 0.004 . 103 20 20 GLY HA2 H 3.989 0.001 . 104 20 20 GLY HA3 H 3.989 0.001 . 105 21 21 ALA H H 7.932 0.001 . 106 21 21 ALA HA H 4.341 0.000 . 107 21 21 ALA HB H 1.389 0.004 . 108 22 22 SER H H 8.111 0.001 . 109 22 22 SER HA H 4.446 0.002 . 110 22 22 SER HB2 H 3.984 0.001 . 111 22 22 SER HB3 H 3.935 0.000 . 112 23 23 LYS H H 8.028 0.001 . 113 23 23 LYS HA H 4.335 0.013 . 114 23 23 LYS HB2 H 1.830 0.009 . 115 23 23 LYS HB3 H 1.928 0.009 . 116 23 23 LYS HG2 H 1.509 0.006 . 117 23 23 LYS HG3 H 1.509 0.006 . 118 23 23 LYS HD2 H 1.735 0.007 . 119 23 23 LYS HD3 H 1.735 0.007 . 120 23 23 LYS HE2 H 3.032 0.000 . 121 23 23 LYS HE3 H 3.032 0.000 . stop_ save_