data_30119 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Connexin 26 WT peptide NMR Structure ; _BMRB_accession_number 30119 _BMRB_flat_file_name bmr30119.str _Entry_type original _Submission_date 2016-06-17 _Accession_date 2016-06-17 _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 Dowd T. L. . 2 Bargiello T. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 "13C chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30120 'Connexin 26 G12R mutant' 30123 'Connexin 32 G12R N-Terminal Mutant' stop_ _Original_release_date 2016-09-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural studies of N-terminal mutants of Connexin 26 and Connexin 32 using (1)H NMR spectroscopy. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27378082 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Batir Y. . . 2 Bargiello T. A. . 3 Dowd T. L. . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_volume 608 _Journal_issue . _Journal_ASTM ABBIA4 _Journal_ISSN 1096-0384 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8 _Page_last 19 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Gap junction beta-2 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2372.720 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; XMDWGTLQTILGGVNKHSTS IGK ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 MET 3 ASP 4 TRP 5 GLY 6 THR 7 LEU 8 GLN 9 THR 10 ILE 11 LEU 12 GLY 13 GLY 14 VAL 15 ASN 16 LYS 17 HIS 18 SER 19 THR 20 SER 21 ILE 22 GLY 23 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? 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_1 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM ACE-MET-ASP-TRP-GLY-THR-LEU-GLN-THR-ILE-LEU-GLY-GLY-VAL-ASN-LYS-HIS-SER-THR-SER-ILE-GLY-LYS, 100 mM KCl, 100 uM TSP, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' KCl 100 mM 'natural abundance' TSP 100 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 0.01 M pH 7.0 0.05 pH pressure 1 0.01 atm temperature 288 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP H 1 'methyl protons' ppm 4.78 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 2 MET HA H 4.3360 0.02 1 2 1 2 MET HB3 H 1.8140 0.02 1 3 1 2 MET HG3 H 2.3910 0.02 2 4 1 2 MET CA C 56.1200 0.02 1 5 1 2 MET CB C 32.9800 0.02 1 6 2 3 ASP H H 8.3800 0.02 1 7 2 3 ASP HA H 4.6330 0.02 1 8 2 3 ASP HB2 H 2.6340 0.02 2 9 2 3 ASP HB3 H 2.7040 0.02 2 10 2 3 ASP CA C 53.7490 0.02 1 11 2 3 ASP CB C 41.1620 0.02 1 12 3 4 TRP H H 8.3420 0.02 1 13 3 4 TRP HA H 4.5520 0.02 1 14 3 4 TRP HB2 H 3.3590 0.02 2 15 3 4 TRP HB3 H 3.2900 0.02 2 16 3 4 TRP HD1 H 7.2960 0.02 1 17 3 4 TRP HE1 H 10.1560 0.02 1 18 3 4 TRP HE3 H 7.6300 0.02 1 19 3 4 TRP HZ2 H 7.4980 0.02 1 20 3 4 TRP HZ3 H 7.1580 0.02 1 21 3 4 TRP HH2 H 7.2410 0.02 1 22 3 4 TRP CA C 58.4940 0.02 1 23 3 4 TRP CB C 29.4280 0.02 1 24 4 5 GLY H H 8.5190 0.02 1 25 4 5 GLY HA2 H 3.8510 0.02 2 26 4 5 GLY HA3 H 3.9300 0.02 2 27 4 5 GLY CA C 46.0630 0.02 1 28 5 6 THR H H 8.0060 0.02 1 29 5 6 THR HA H 4.2460 0.02 1 30 5 6 THR HB H 4.2400 0.02 1 31 5 6 THR HG2 H 1.2330 0.02 1 32 5 6 THR CA C 63.0470 0.02 1 33 5 6 THR CB C 69.6100 0.02 1 34 6 7 LEU H H 8.2270 0.02 1 35 6 7 LEU HA H 4.2760 0.02 1 36 6 7 LEU HB3 H 1.6210 0.02 2 37 6 7 LEU HG H 1.6870 0.02 1 38 6 7 LEU HD1 H 0.8770 0.02 2 39 6 7 LEU HD2 H 0.9150 0.02 2 40 6 7 LEU CA C 56.2010 0.02 1 41 6 7 LEU CB C 42.1200 0.02 1 42 7 8 GLN H H 8.2910 0.02 1 43 7 8 GLN HA H 4.2240 0.02 1 44 7 8 GLN HB2 H 2.0440 0.02 2 45 7 8 GLN HB3 H 1.9490 0.02 2 46 7 8 GLN HG3 H 2.2270 0.02 2 47 7 8 GLN HE21 H 6.8300 0.02 2 48 7 8 GLN HE22 H 7.2870 0.02 2 49 7 8 GLN CA C 56.5640 0.02 1 50 7 8 GLN CB C 29.0930 0.02 1 51 8 9 THR H H 8.0870 0.02 1 52 8 9 THR HA H 4.2630 0.02 1 53 8 9 THR HB H 4.2220 0.02 1 54 8 9 THR HG2 H 1.2030 0.02 1 55 8 9 THR CA C 62.9700 0.02 1 56 8 9 THR CB C 69.5880 0.02 1 57 9 10 ILE H H 8.1300 0.02 1 58 9 10 ILE HA H 4.1280 0.02 1 59 9 10 ILE HB H 1.9000 0.02 1 60 9 10 ILE HG12 H 1.5080 0.02 2 61 9 10 ILE HG13 H 1.1900 0.02 2 62 9 10 ILE HG2 H 0.8970 0.02 1 63 9 10 ILE HD1 H 0.8490 0.02 1 64 9 10 ILE CA C 61.8840 0.02 1 65 9 10 ILE CB C 38.6650 0.02 1 66 10 11 LEU H H 8.3780 0.02 1 67 10 11 LEU HA H 4.3320 0.02 1 68 10 11 LEU HB2 H 1.5850 0.02 2 69 10 11 LEU HB3 H 1.6870 0.02 2 70 10 11 LEU HG H 1.6400 0.02 1 71 10 11 LEU HD1 H 0.8700 0.02 2 72 10 11 LEU HD2 H 0.9160 0.02 2 73 10 11 LEU CA C 55.5460 0.02 1 74 10 11 LEU CB C 42.1200 0.02 1 75 11 12 GLY H H 8.3690 0.02 1 76 11 12 GLY HA3 H 3.9750 0.02 2 77 11 12 GLY CA C 45.3570 0.02 1 78 12 13 GLY H H 8.2290 0.02 1 79 12 13 GLY HA2 H 3.9890 0.02 2 80 12 13 GLY CA C 45.2700 0.02 1 81 13 14 VAL H H 8.0740 0.02 1 82 13 14 VAL HA H 4.1010 0.02 1 83 13 14 VAL HB H 2.0990 0.02 1 84 13 14 VAL HG1 H 0.9380 0.02 2 85 13 14 VAL CA C 62.5480 0.02 1 86 13 14 VAL CB C 32.8600 0.02 1 87 14 15 ASN H H 8.5840 0.02 1 88 14 15 ASN HA H 4.7140 0.02 1 89 14 15 ASN HB2 H 2.8330 0.02 2 90 14 15 ASN HB3 H 2.7560 0.02 2 91 14 15 ASN HD21 H 6.9990 0.02 2 92 14 15 ASN HD22 H 7.6600 0.02 2 93 14 15 ASN CA C 53.1950 0.02 1 94 14 15 ASN CB C 38.8190 0.02 1 95 15 16 LYS H H 8.3540 0.02 1 96 15 16 LYS HA H 4.2510 0.02 1 97 15 16 LYS HB3 H 1.7730 0.02 2 98 15 16 LYS HG2 H 1.3400 0.02 2 99 15 16 LYS HD3 H 1.6580 0.02 1 100 15 16 LYS HE3 H 2.9860 0.02 2 101 15 16 LYS CA C 56.2330 0.02 1 102 15 16 LYS CB C 32.8600 0.02 1 103 16 17 HIS H H 8.4370 0.02 1 104 16 17 HIS HA H 4.6890 0.02 1 105 16 17 HIS HB2 H 3.2060 0.02 2 106 16 17 HIS HB3 H 3.1220 0.02 2 107 16 17 HIS HD1 H 7.1620 0.02 1 108 16 17 HIS HD2 H 7.1620 0.02 1 109 16 17 HIS HE1 H 8.0910 0.02 1 110 16 17 HIS CA C 56.0920 0.02 1 111 16 17 HIS CB C 30.2750 0.02 1 112 17 18 SER H H 8.3350 0.02 1 113 17 18 SER HA H 4.5160 0.02 1 114 17 18 SER HB2 H 3.9150 0.02 2 115 17 18 SER HB3 H 3.8690 0.02 2 116 17 18 SER CA C 58.4030 0.02 1 117 17 18 SER CB C 63.8470 0.02 1 118 18 19 THR H H 8.3510 0.02 1 119 18 19 THR HA H 4.4340 0.02 1 120 18 19 THR HB H 4.3190 0.02 1 121 18 19 THR HG2 H 1.2430 0.02 1 122 18 19 THR CA C 61.9270 0.02 1 123 18 19 THR CB C 69.8230 0.02 1 124 19 20 SER H H 8.3970 0.02 1 125 19 20 SER HA H 4.5270 0.02 1 126 19 20 SER HB3 H 3.8700 0.02 2 127 19 20 SER CA C 58.3500 0.02 1 128 19 20 SER CB C 63.8500 0.02 1 129 20 21 ILE H H 8.2250 0.02 1 130 20 21 ILE HA H 4.2180 0.02 1 131 20 21 ILE HB H 1.9050 0.02 1 132 20 21 ILE HG12 H 1.2160 0.02 2 133 20 21 ILE HG13 H 1.4920 0.02 2 134 20 21 ILE HG2 H 0.9400 0.02 1 135 20 21 ILE HD1 H 0.8720 0.02 1 136 20 21 ILE CA C 61.5080 0.02 1 137 20 21 ILE CB C 38.7200 0.02 1 138 21 22 GLY H H 8.5400 0.02 1 139 21 22 GLY HA3 H 3.9490 0.02 2 140 21 22 GLY CA C 45.3510 0.02 1 141 22 23 LYS H H 7.8800 0.02 1 142 22 23 LYS HA H 4.2030 0.02 1 143 22 23 LYS HB2 H 1.8450 0.02 2 144 22 23 LYS HB3 H 1.8450 0.02 2 145 22 23 LYS HG3 H 1.3940 0.02 2 146 22 23 LYS HD3 H 1.6750 0.02 2 147 22 23 LYS HE2 H 3.0030 0.02 2 148 22 23 LYS CA C 57.5430 0.02 1 149 22 23 LYS CB C 33.0000 0.02 1 stop_ save_