data_21082 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HAL-2/27 ; _BMRB_accession_number 21082 _BMRB_flat_file_name bmr21082.str _Entry_type new _Submission_date 2018-09-19 _Accession_date 2019-12-02 _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 Socha Ondrej . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 99 "13C chemical shifts" 72 "15N chemical shifts" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-12 original BMRB . stop_ _Original_release_date 2019-12-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; HAL-2/27 ; _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 Kocendova Jitka . . 2 Vankova Eva . . 3 Volejnikova Andrea . . 4 Nesuta Ondrej . . 5 Hajek Miroslav . . 6 Hadravova Romana . . 7 Humpolickova Jana . . 8 Budesinsky Milos . . 9 Socha Ondrej . . 10 Cerovsky Vaclav . . 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 GLY-LYS-TRP-MET-LYS-LEU-LEU-LYS-LYS-ILE-LEU-LYS-NH2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label polypeptide $HAL-2-27 stop_ _System_molecular_weight 1490.0307 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HAL-2-27 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HAL-2/27 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; GKWMKLLKKILKX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LYS 3 3 TRP 4 4 MET 5 5 LYS 6 6 LEU 7 7 LEU 8 8 LYS 9 9 LYS 10 10 ILE 11 11 LEU 12 12 LYS 13 13 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HAL-2-27 . . . . . . 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 $HAL-2-27 'recombinant technology' . . . . . 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 $HAL-2-27 30 v/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.44 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH 4.4 . pH temperature 298 . 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 dioxane C 13 'methylene carbons' ppm 69.3 internal direct . . . 0.251449530 dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1.0 Nitromethane N 15 nitrogen ppm 0.0 external direct . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 polypeptide _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 3.894 0.002 2 2 1 1 GLY HA3 H 3.784 . 2 3 1 1 GLY C C 170.993 . 1 4 1 1 GLY CA C 43.424 0.007 1 5 2 2 LYS H H 8.752 0.003 1 6 2 2 LYS HA H 4.188 0.007 1 7 2 2 LYS HB2 H 1.754 0.005 2 8 2 2 LYS HB3 H 1.754 0.005 2 9 2 2 LYS HD2 H 1.628 . 2 10 2 2 LYS HD3 H 1.628 . 2 11 2 2 LYS HE2 H 2.890 0.001 2 12 2 2 LYS HE3 H 2.890 0.001 2 13 2 2 LYS HG2 H 1.297 0.002 2 14 2 2 LYS HG3 H 1.297 0.002 2 15 2 2 LYS C C 176.877 . 1 16 2 2 LYS CA C 58.382 . 1 17 2 2 LYS CB C 32.894 . 1 18 2 2 LYS CD C 29.436 . 1 19 2 2 LYS CE C 42.138 . 1 20 2 2 LYS CG C 24.755 0.003 1 21 3 3 TRP H H 7.955 0.002 1 22 3 3 TRP HA H 4.610 0.001 1 23 3 3 TRP HB2 H 3.371 0.004 2 24 3 3 TRP HB3 H 3.371 0.004 2 25 3 3 TRP HD1 H 7.292 0.002 1 26 3 3 TRP HE1 H 9.957 0.003 1 27 3 3 TRP HE3 H 7.574 0.002 1 28 3 3 TRP HH2 H 7.241 0.002 1 29 3 3 TRP HZ2 H 7.504 0.002 1 30 3 3 TRP HZ3 H 7.126 0.004 1 31 3 3 TRP C C 177.053 . 1 32 3 3 TRP CA C 58.946 . 1 33 3 3 TRP CB C 28.763 . 1 34 3 3 TRP CD1 C 126.892 . 1 35 3 3 TRP CD2 C 129.741 0.018 1 36 3 3 TRP CE2 C 139.449 0.02 1 37 3 3 TRP CE3 C 120.817 0.017 1 38 3 3 TRP CG C 111.570 0.027 1 39 3 3 TRP CH2 C 124.841 0.003 1 40 3 3 TRP CZ2 C 114.631 0.011 1 41 3 3 TRP CZ3 C 122.162 0.007 1 42 3 3 TRP N N 119.883 . 1 43 3 3 TRP NE1 N 128.372 . 1 44 4 4 MET H H 7.740 0.003 1 45 4 4 MET HA H 4.155 0.009 1 46 4 4 MET HB2 H 1.990 0.0 2 47 4 4 MET HB3 H 1.990 0.0 2 48 4 4 MET HE H 2.075 . 1 49 4 4 MET HG2 H 2.407 0.001 2 50 4 4 MET HG3 H 2.407 0.001 2 51 4 4 MET C C 177.612 . 1 52 4 4 MET CA C 58.402 . 1 53 4 4 MET CB C 32.046 . 1 54 4 4 MET CE C 16.550 . 1 55 4 4 MET CG C 32.150 . 1 56 4 4 MET N N 119.416 . 1 57 5 5 LYS H H 7.717 0.003 1 58 5 5 LYS HA H 3.992 0.001 1 59 5 5 LYS HB2 H 1.871 0.007 2 60 5 5 LYS HB3 H 1.871 0.007 2 61 5 5 LYS HD2 H 1.715 . 2 62 5 5 LYS HD3 H 1.715 . 2 63 5 5 LYS HE2 H 2.995 0.004 2 64 5 5 LYS HE3 H 2.995 0.004 2 65 5 5 LYS HG2 H 1.563 . 2 66 5 5 LYS HG3 H 1.434 . 2 67 5 5 LYS C C 178.373 . 1 68 5 5 LYS CA C 59.522 . 1 69 5 5 LYS CB C 32.456 . 1 70 5 5 LYS CD C 29.511 . 1 71 5 5 LYS CE C 42.284 . 1 72 5 5 LYS CG C 25.595 . 1 73 5 5 LYS N N 118.425 . 1 74 6 6 LEU H H 7.565 0.004 1 75 6 6 LEU HA H 4.197 0.011 1 76 6 6 LEU HB2 H 1.870 0.004 2 77 6 6 LEU HB3 H 1.713 0.002 2 78 6 6 LEU HD1 H 0.961 0.009 2 79 6 6 LEU HD2 H 0.961 0.009 2 80 6 6 LEU HG H 1.715 0.005 1 81 6 6 LEU C C 178.384 . 1 82 6 6 LEU CA C 57.614 . 1 83 6 6 LEU CB C 42.082 . 1 84 6 6 LEU CD1 C 23.605 . 2 85 6 6 LEU CD2 C 23.605 . 2 86 6 6 LEU CG C 27.192 . 1 87 6 6 LEU N N 120.323 . 1 88 7 7 LEU H H 8.061 0.001 1 89 7 7 LEU HA H 4.052 0.005 1 90 7 7 LEU HB2 H 1.686 0.002 2 91 7 7 LEU HB3 H 1.686 0.002 2 92 7 7 LEU HD1 H 0.928 0.007 2 93 7 7 LEU HD2 H 0.928 0.006 2 94 7 7 LEU HG H 1.684 0.004 1 95 7 7 LEU C C 178.656 . 1 96 7 7 LEU CA C 58.244 . 1 97 7 7 LEU CB C 41.734 . 1 98 7 7 LEU CD1 C 23.688 . 2 99 7 7 LEU CD2 C 23.688 . 2 100 7 7 LEU CG C 27.143 . 1 101 7 7 LEU N N 119.823 . 1 102 8 8 LYS H H 7.937 0.004 1 103 8 8 LYS HA H 3.947 0.002 1 104 8 8 LYS HB2 H 1.912 0.005 2 105 8 8 LYS HB3 H 1.912 0.006 2 106 8 8 LYS HD2 H 1.726 0.003 2 107 8 8 LYS HD3 H 1.721 0.002 2 108 8 8 LYS HE2 H 2.971 0.005 2 109 8 8 LYS HE3 H 2.971 0.005 2 110 8 8 LYS HG2 H 1.632 0.001 2 111 8 8 LYS HG3 H 1.463 0.0 2 112 8 8 LYS C C 178.407 . 1 113 8 8 LYS CA C 59.828 . 1 114 8 8 LYS CB C 32.456 . 1 115 8 8 LYS CD C 29.505 . 1 116 8 8 LYS CE C 42.257 . 1 117 8 8 LYS CG C 25.522 0.034 1 118 8 8 LYS N N 116.706 . 1 119 9 9 LYS H H 7.604 0.004 1 120 9 9 LYS HA H 4.106 0.005 1 121 9 9 LYS HB2 H 2.065 0.022 2 122 9 9 LYS HB3 H 2.096 0.008 2 123 9 9 LYS HD2 H 1.761 . 2 124 9 9 LYS HD3 H 1.761 . 2 125 9 9 LYS HE2 H 3.013 0.001 2 126 9 9 LYS HE3 H 3.013 0.001 2 127 9 9 LYS HG2 H 1.470 0.0 2 128 9 9 LYS HG3 H 1.604 . 2 129 9 9 LYS C C 178.882 0.045 1 130 9 9 LYS CA C 59.074 . 1 131 9 9 LYS CB C 32.585 0.006 1 132 9 9 LYS CD C 29.380 . 1 133 9 9 LYS CE C 42.287 . 1 134 9 9 LYS CG C 25.106 . 1 135 9 9 LYS N N 118.845 . 1 136 10 10 ILE H H 8.159 0.002 1 137 10 10 ILE HA H 3.861 0.004 1 138 10 10 ILE HB H 2.018 0.004 1 139 10 10 ILE HD1 H 0.862 0.005 1 140 10 10 ILE HG12 H 1.205 0.003 2 141 10 10 ILE HG13 H 1.739 0.006 2 142 10 10 ILE HG2 H 0.942 0.003 1 143 10 10 ILE C C 178.514 . 1 144 10 10 ILE CA C 64.575 . 1 145 10 10 ILE CB C 38.820 . 1 146 10 10 ILE CD1 C 12.711 . 1 147 10 10 ILE CG1 C 28.474 . 1 148 10 10 ILE CG2 C 16.698 . 1 149 10 10 ILE N N 120.101 . 1 150 11 11 LEU H H 8.383 0.002 1 151 11 11 LEU HA H 4.256 0.009 1 152 11 11 LEU HB2 H 1.859 0.005 2 153 11 11 LEU HB3 H 1.532 0.001 2 154 11 11 LEU HD1 H 0.896 0.007 2 155 11 11 LEU HD2 H 0.897 0.006 2 156 11 11 LEU HG H 1.852 0.004 1 157 11 11 LEU C C 178.459 0.003 1 158 11 11 LEU CA C 56.711 . 1 159 11 11 LEU CB C 42.133 0.043 1 160 11 11 LEU CD1 C 25.001 . 2 161 11 11 LEU CD2 C 21.978 . 2 162 11 11 LEU CG C 26.982 . 1 163 11 11 LEU N N 119.935 . 1 164 12 12 LYS H H 7.794 0.002 1 165 12 12 LYS HA H 4.270 0.003 1 166 12 12 LYS HB2 H 1.973 0.002 2 167 12 12 LYS HB3 H 1.973 0.002 2 168 12 12 LYS HD2 H 1.749 . 2 169 12 12 LYS HD3 H 1.749 . 2 170 12 12 LYS HE2 H 3.046 0.006 2 171 12 12 LYS HE3 H 3.046 0.006 2 172 12 12 LYS HG2 H 1.559 . 2 173 12 12 LYS HG3 H 1.559 . 2 174 12 12 LYS C C 179.874 0.008 1 175 12 12 LYS CA C 56.568 . 1 176 12 12 LYS CB C 32.540 . 1 177 12 12 LYS CD C 29.000 . 1 178 12 12 LYS CE C 42.284 . 1 179 12 12 LYS CG C 24.909 . 1 180 12 12 LYS N N 119.080 . 1 181 13 13 NH2 NH1 H 7.274 0.001 2 182 13 13 NH2 NH2 H 6.984 0.004 2 183 13 13 NH2 N N 106.328 0.002 1 stop_ save_