data_17617 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; IIIS4 ; _BMRB_accession_number 17617 _BMRB_flat_file_name bmr17617.str _Entry_type original _Submission_date 2011-05-02 _Accession_date 2011-05-02 _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 Darbon Herv . . 2 'De waar' Michel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-03 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_pepS4-3 _Saveframe_category entry_citation _Citation_full . _Citation_title 'structure of S4-3 voltage sensor peptide' _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 Douzi Badreddine . . 2 Darbon Herve . . 3 'De waar' Michel . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 'S4-3 voltage sensor peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S4-3 voltage sensor peptide' $Peptide 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_Peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Peptide _Molecular_mass 3351.292 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; KDINTIKSLRVLRVLRPLKT IKRLPKLK ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ASP 3 ILE 4 ASN 5 THR 6 ILE 7 LYS 8 SER 9 LEU 10 ARG 11 VAL 12 LEU 13 ARG 14 VAL 15 LEU 16 ARG 17 PRO 18 LEU 19 LYS 20 THR 21 ILE 22 LYS 23 ARG 24 LEU 25 PRO 26 LYS 27 LEU 28 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2LCM "Nmr Structure Of S3-4 Peptide" 100.00 28 100.00 100.00 2.59e-07 DBJ BAA94765 "alpha1A-voltage-dependent calcium channel [Homo sapiens]" 100.00 2472 100.00 100.00 5.46e-08 DBJ BAA94766 "alpha1A-voltage-dependent calcium channel [Homo sapiens]" 100.00 2506 100.00 100.00 5.36e-08 DBJ BAB85611 "CaV2.1 [Mus musculus]" 100.00 2327 100.00 100.00 2.02e-07 DBJ BAB85612 "CaV2.1 [Mus musculus]" 100.00 2365 100.00 100.00 1.08e-07 DBJ BAD92704 "calcium channel, voltage-dependent, L type, alpha 1B subunit variant [Homo sapiens]" 100.00 1370 100.00 100.00 8.14e-08 EMBL CAA40714 "calcium channel BI-1 [Oryctolagus cuniculus]" 100.00 2273 100.00 100.00 6.24e-08 EMBL CAA40715 "calcium channel BI-2 [Oryctolagus cuniculus]" 100.00 2424 100.00 100.00 1.88e-07 EMBL CAA40871 "calcium channel BI-1 [Oryctolagus cuniculus]" 100.00 2273 100.00 100.00 6.30e-08 EMBL CAA40872 "calcium channel BI-2 [Oryctolagus cuniculus]" 100.00 2424 100.00 100.00 1.99e-07 EMBL CAA68172 "calcium channel alpha1 subunit [Homo sapiens]" 100.00 2262 100.00 100.00 6.80e-08 GB AAA40806 "calcium channel alpha-1 subunit [Rattus norvegicus]" 100.00 2212 100.00 100.00 1.32e-07 GB AAA42014 "calcium channel alpha-1 subunit [Rattus norvegicus]" 100.00 2336 100.00 100.00 6.82e-08 GB AAA51897 "N-type calcium channel alpha-1 subunit [Homo sapiens]" 100.00 2339 100.00 100.00 6.82e-08 GB AAA51898 "N-type calcium channel alpha-1 subunit [Homo sapiens]" 100.00 2237 100.00 100.00 9.04e-08 GB AAB49674 "alpha1A-voltage-dependent calcium channel, partial [Homo sapiens]" 100.00 949 100.00 100.00 8.54e-08 PRF 1709354A "voltage dependent Ca channel BI-1" 100.00 2273 100.00 100.00 6.12e-08 PRF 1709354B "voltage dependent Ca channel BI-2" 100.00 2424 100.00 100.00 1.88e-07 REF NP_000059 "voltage-dependent P/Q-type calcium channel subunit alpha-1A isoform 1 [Homo sapiens]" 100.00 2266 100.00 100.00 6.80e-08 REF NP_000709 "voltage-dependent N-type calcium channel subunit alpha-1B isoform 1 [Homo sapiens]" 100.00 2339 100.00 100.00 6.82e-08 REF NP_001035993 "voltage-dependent N-type calcium channel subunit alpha-1B isoform 1 [Mus musculus]" 100.00 2327 100.00 100.00 6.95e-08 REF NP_001068597 "voltage-dependent P/Q-type calcium channel subunit alpha-1A [Bos taurus]" 100.00 2499 100.00 100.00 5.47e-08 REF NP_001095163 "voltage-dependent P/Q-type calcium channel subunit alpha-1A [Oryctolagus cuniculus]" 100.00 2273 100.00 100.00 6.24e-08 SP O00555 "RecName: Full=Voltage-dependent P/Q-type calcium channel subunit alpha-1A; AltName: Full=Brain calcium channel I; Short=BI; Alt" 100.00 2505 100.00 100.00 5.26e-08 SP O55017 "RecName: Full=Voltage-dependent N-type calcium channel subunit alpha-1B; AltName: Full=Brain calcium channel III; Short=BIII; A" 100.00 2327 100.00 100.00 6.95e-08 SP P27884 "RecName: Full=Voltage-dependent P/Q-type calcium channel subunit alpha-1A; AltName: Full=Brain calcium channel I; Short=BI; Alt" 100.00 2424 100.00 100.00 1.88e-07 SP P54282 "RecName: Full=Voltage-dependent P/Q-type calcium channel subunit alpha-1A; AltName: Full=Brain calcium channel I; Short=BI; Alt" 100.00 2212 100.00 100.00 1.32e-07 SP P56699 "RecName: Full=Probable voltage-dependent R-type calcium channel subunit alpha-1E; AltName: Full=DOE-1; AltName: Full=Voltage-ga" 100.00 2223 100.00 100.00 8.29e-08 TPG DAA28081 "TPA: calcium channel, alpha 1A subunit [Bos taurus]" 100.00 2374 100.00 100.00 9.10e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Peptide Human 9606 Eukaryota Metazoa Homo sapiens 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 _Details $Peptide 'chemical synthesis' . . . . . 'amino acids' 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 $Peptide 1 mM 'natural abundance' D2O 10 mM 'natural abundance' H2O 90 mM 'natural abundance' Trifluoroethanol 30 % '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 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 temperature 300 . K pH 4 . pH pressure 1 . atm 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 DMSO H 1 'methyl protons' ppm 0 internal direct . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '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 'S4-3 voltage sensor peptide' _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 LYS HA H 4.211 0.000 1 2 1 1 LYS HB2 H 1.799 0.000 2 3 1 1 LYS HB3 H 1.799 0.000 2 4 1 1 LYS HG2 H 1.185 0.000 2 5 1 1 LYS HG3 H 1.185 0.000 2 6 1 1 LYS HD2 H 1.429 0.000 2 7 1 1 LYS HD3 H 1.319 0.000 2 8 2 2 ASP H H 8.530 0.000 1 9 2 2 ASP HA H 4.789 0.000 1 10 2 2 ASP HB2 H 2.920 0.000 2 11 2 2 ASP HB3 H 2.878 0.000 2 12 3 3 ILE H H 8.313 0.000 1 13 3 3 ILE HA H 3.949 0.000 1 14 3 3 ILE HB H 1.859 0.000 1 15 3 3 ILE HG12 H 1.436 0.000 2 16 3 3 ILE HG13 H 1.436 0.000 2 17 3 3 ILE HG2 H 1.259 0.000 1 18 3 3 ILE HD1 H 0.887 0.000 1 19 4 4 ASN H H 8.143 0.000 1 20 4 4 ASN HA H 4.484 0.000 1 21 4 4 ASN HB2 H 2.838 0.000 2 22 4 4 ASN HB3 H 2.725 0.000 2 23 4 4 ASN HD21 H 7.597 0.000 2 24 4 4 ASN HD22 H 6.744 0.000 2 25 5 5 THR H H 7.898 0.000 1 26 5 5 THR HA H 4.195 0.000 1 27 5 5 THR HB H 3.902 0.000 1 28 5 5 THR HG2 H 1.184 0.000 1 29 6 6 ILE H H 7.524 0.000 1 30 6 6 ILE HA H 3.655 0.000 1 31 6 6 ILE HB H 1.921 0.000 1 32 6 6 ILE HG12 H 0.834 0.000 2 33 6 6 ILE HG13 H 0.764 0.000 2 34 6 6 ILE HG2 H 1.533 0.000 1 35 6 6 ILE HD1 H 1.167 0.000 1 36 7 7 LYS H H 8.139 0.000 1 37 7 7 LYS HA H 3.846 0.000 1 38 7 7 LYS HB2 H 1.836 0.000 2 39 7 7 LYS HB3 H 1.836 0.000 2 40 7 7 LYS HG2 H 1.600 0.000 2 41 7 7 LYS HG3 H 1.600 0.000 2 42 7 7 LYS HD2 H 1.330 0.000 2 43 7 7 LYS HD3 H 1.330 0.000 2 44 7 7 LYS HE2 H 2.810 0.000 2 45 7 7 LYS HE3 H 2.810 0.000 2 46 8 8 SER H H 7.782 0.000 1 47 8 8 SER HA H 4.130 0.000 1 48 8 8 SER HB2 H 4.029 0.000 2 49 8 8 SER HB3 H 3.829 0.000 2 50 9 9 LEU H H 7.975 0.000 1 51 9 9 LEU HA H 4.026 0.000 1 52 9 9 LEU HG H 1.440 0.000 1 53 9 9 LEU HD1 H 0.855 0.000 1 54 9 9 LEU HD2 H 0.787 0.000 1 55 10 10 ARG H H 7.884 0.000 1 56 10 10 ARG HA H 3.908 0.000 1 57 10 10 ARG HB2 H 1.916 0.000 2 58 10 10 ARG HB3 H 1.916 0.000 2 59 10 10 ARG HG2 H 1.436 0.000 2 60 10 10 ARG HG3 H 1.319 0.000 2 61 10 10 ARG HD2 H 3.076 0.000 2 62 10 10 ARG HD3 H 3.076 0.000 2 63 10 10 ARG HH21 H 7.318 0.000 2 64 10 10 ARG HH22 H 7.318 0.000 2 65 11 11 VAL H H 7.663 0.000 1 66 11 11 VAL HA H 3.663 0.000 1 67 11 11 VAL HB H 2.152 0.000 1 68 11 11 VAL HG1 H 0.988 0.000 1 69 11 11 VAL HG2 H 0.876 0.000 1 70 12 12 LEU H H 8.086 0.000 1 71 12 12 LEU HA H 3.931 0.000 1 72 12 12 LEU HB2 H 1.796 0.000 2 73 12 12 LEU HB3 H 1.796 0.000 2 74 12 12 LEU HG H 1.485 0.000 1 75 12 12 LEU HD1 H 0.797 0.000 1 76 12 12 LEU HD2 H 0.797 0.000 1 77 13 13 ARG H H 7.849 0.000 1 78 13 13 ARG HA H 4.011 0.000 1 79 13 13 ARG HB2 H 1.910 0.000 2 80 13 13 ARG HB3 H 1.910 0.000 2 81 13 13 ARG HG2 H 1.766 0.000 2 82 13 13 ARG HG3 H 1.636 0.000 2 83 13 13 ARG HD2 H 3.109 0.000 2 84 13 13 ARG HD3 H 3.109 0.000 2 85 13 13 ARG HH21 H 7.101 0.000 2 86 13 13 ARG HH22 H 7.101 0.000 2 87 14 14 VAL H H 7.525 0.000 1 88 14 14 VAL HA H 3.942 0.000 1 89 14 14 VAL HB H 2.215 0.000 1 90 14 14 VAL HG1 H 0.981 0.000 1 91 14 14 VAL HG2 H 0.868 0.000 1 92 15 15 LEU H H 7.947 0.000 1 93 15 15 LEU HA H 4.163 0.000 1 94 15 15 LEU HB2 H 1.711 0.000 2 95 15 15 LEU HB3 H 1.711 0.000 2 96 15 15 LEU HG H 1.483 0.000 1 97 15 15 LEU HD1 H 1.168 0.000 1 98 15 15 LEU HD2 H 0.782 0.000 1 99 16 16 ARG H H 8.046 0.000 1 100 16 16 ARG HA H 4.204 0.000 1 101 16 16 ARG HB2 H 1.895 0.000 2 102 16 16 ARG HB3 H 1.895 0.000 2 103 16 16 ARG HG2 H 1.693 0.000 2 104 16 16 ARG HG3 H 1.540 0.000 2 105 16 16 ARG HD2 H 3.112 0.000 2 106 16 16 ARG HD3 H 3.112 0.000 2 107 16 16 ARG HH21 H 7.106 0.000 2 108 16 16 ARG HH22 H 7.106 0.000 2 109 17 17 PRO HA H 4.277 0.000 1 110 17 17 PRO HB2 H 2.214 0.000 2 111 17 17 PRO HB3 H 2.214 0.000 2 112 17 17 PRO HG2 H 2.078 0.000 2 113 17 17 PRO HG3 H 1.899 0.000 2 114 17 17 PRO HD2 H 3.562 0.000 2 115 17 17 PRO HD3 H 3.562 0.000 2 116 18 18 LEU H H 7.504 0.000 1 117 18 18 LEU HA H 4.095 0.000 1 118 18 18 LEU HB2 H 1.800 0.000 2 119 18 18 LEU HB3 H 1.707 0.000 2 120 18 18 LEU HG H 1.110 0.000 1 121 18 18 LEU HD1 H 0.828 0.000 1 122 18 18 LEU HD2 H 0.779 0.000 1 123 19 19 LYS H H 7.987 0.000 1 124 19 19 LYS HA H 4.057 0.000 1 125 19 19 LYS HB2 H 1.838 0.000 2 126 19 19 LYS HB3 H 1.838 0.000 2 127 19 19 LYS HG2 H 1.613 0.000 2 128 19 19 LYS HG3 H 1.613 0.000 2 129 19 19 LYS HD2 H 1.517 0.000 2 130 19 19 LYS HD3 H 1.415 0.000 2 131 19 19 LYS HE2 H 2.875 0.000 2 132 19 19 LYS HE3 H 2.875 0.000 2 133 20 20 THR H H 7.655 0.000 1 134 20 20 THR HA H 4.080 0.000 1 135 20 20 THR HB H 4.219 0.000 1 136 20 20 THR HG2 H 1.143 0.000 1 137 21 21 ILE H H 7.826 0.000 1 138 21 21 ILE HA H 3.905 0.000 1 139 21 21 ILE HB H 1.871 0.000 1 140 21 21 ILE HG12 H 1.579 0.000 2 141 21 21 ILE HG13 H 1.531 0.000 2 142 21 21 ILE HG2 H 1.151 0.000 1 143 21 21 ILE HD1 H 0.862 0.000 1 144 22 22 LYS H H 7.939 0.000 1 145 22 22 LYS HA H 4.143 0.000 1 146 22 22 LYS HB2 H 1.775 0.000 2 147 22 22 LYS HB3 H 1.775 0.000 2 148 22 22 LYS HG2 H 1.614 0.000 2 149 22 22 LYS HG3 H 1.614 0.000 2 150 22 22 LYS HD2 H 1.472 0.000 2 151 22 22 LYS HD3 H 1.385 0.000 2 152 23 23 ARG H H 7.687 0.000 1 153 23 23 ARG HA H 4.287 0.000 1 154 23 23 ARG HB2 H 1.849 0.000 2 155 23 23 ARG HB3 H 1.849 0.000 2 156 23 23 ARG HG2 H 1.739 0.000 2 157 23 23 ARG HG3 H 1.643 0.000 2 158 23 23 ARG HD2 H 3.120 0.000 2 159 23 23 ARG HD3 H 3.120 0.000 2 160 24 24 LEU H H 7.389 0.000 1 161 24 24 LEU HA H 3.708 0.000 1 162 24 24 LEU HB2 H 1.960 0.000 2 163 24 24 LEU HB3 H 1.960 0.000 2 164 24 24 LEU HG H 1.558 0.000 1 165 24 24 LEU HD1 H 0.858 0.000 1 166 24 24 LEU HD2 H 0.788 0.000 1 167 25 25 PRO HA H 4.313 0.000 1 168 25 25 PRO HB2 H 2.194 0.000 2 169 25 25 PRO HB3 H 2.194 0.000 2 170 25 25 PRO HG2 H 1.954 0.000 2 171 25 25 PRO HG3 H 1.954 0.000 2 172 25 25 PRO HD2 H 3.727 0.000 2 173 25 25 PRO HD3 H 3.513 0.000 2 174 26 26 LYS H H 7.870 0.000 1 175 26 26 LYS HA H 4.227 0.000 1 176 26 26 LYS HB2 H 1.775 0.000 2 177 26 26 LYS HB3 H 1.775 0.000 2 178 26 26 LYS HG2 H 1.697 0.000 2 179 26 26 LYS HG3 H 1.631 0.000 2 180 26 26 LYS HD2 H 1.381 0.000 2 181 26 26 LYS HD3 H 1.381 0.000 2 182 27 27 LEU H H 7.685 0.000 1 183 27 27 LEU HA H 4.472 0.000 1 184 27 27 LEU HG H 1.454 0.000 1 185 27 27 LEU HD1 H 0.862 0.000 1 186 27 27 LEU HD2 H 0.804 0.000 1 stop_ save_