data_34027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spatial structure of Tk-hefu peptide ; _BMRB_accession_number 34027 _BMRB_flat_file_name bmr34027.str _Entry_type original _Submission_date 2016-07-28 _Accession_date 2016-07-28 _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 Mineev K. S. . 2 Berkut A. A. . 3 Novikova E. V. . 4 Oparin P. B. . 5 Grishin E. V. . 6 Arseniev A. S. . 7 Vassilevski A. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 174 "13C chemical shifts" 10 "15N chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-11 original BMRB . stop_ _Original_release_date 2017-08-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR spatial structure of Tk-hefu 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 Mineev K. S. . 2 Berkut A. A. . 3 Novikova E. V. . 4 Oparin P. B. . 5 Grishin E. V. . 6 Arseniev A. S. . 7 Vassilevski A. A. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 L-2 _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 3565.082 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; ADDRCYRMCQRYHDRREKKQ CKEGCRYG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ASP 4 ARG 5 CYS 6 TYR 7 ARG 8 MET 9 CYS 10 GLN 11 ARG 12 TYR 13 HIS 14 ASP 15 ARG 16 ARG 17 GLU 18 LYS 19 LYS 20 GLN 21 CYS 22 LYS 23 GLU 24 GLY 25 CYS 26 ARG 27 TYR 28 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Wheat 376535 Eukaryota Viridiplantae Triticum kiharae l-2 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 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 15N] Tk-hefu, 0.001 % sodium azide, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 15N]' 'sodium azide' 0.001 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.9.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _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_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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' 20 1 mM pH 5.7 0.1 pH pressure 1 . atm temperature 303 0.01 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 NOESY '2D 1H-1H TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _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 3 3 ASP H H 8.460 0.020 1 2 3 3 ASP HA H 4.683 0.020 1 3 3 3 ASP HB2 H 2.842 0.020 2 4 3 3 ASP HB3 H 2.722 0.020 2 5 3 3 ASP N N 122.927 0.400 1 6 4 4 ARG H H 8.409 0.020 1 7 4 4 ARG HA H 3.986 0.020 1 8 4 4 ARG HB2 H 1.935 0.020 2 9 4 4 ARG HB3 H 1.864 0.020 2 10 4 4 ARG HG2 H 1.716 0.020 2 11 4 4 ARG HG3 H 1.638 0.020 2 12 4 4 ARG HD2 H 3.200 0.020 2 13 4 4 ARG HD3 H 3.200 0.020 2 14 4 4 ARG HE H 7.469 0.020 1 15 4 4 ARG N N 120.908 0.400 1 16 4 4 ARG NE N 84.739 0.400 1 17 5 5 CYS H H 8.383 0.020 1 18 5 5 CYS HA H 4.373 0.020 1 19 5 5 CYS HB2 H 3.105 0.020 2 20 5 5 CYS HB3 H 3.105 0.020 2 21 5 5 CYS N N 118.903 0.400 1 22 6 6 TYR H H 7.941 0.020 1 23 6 6 TYR HA H 4.056 0.020 1 24 6 6 TYR HB2 H 3.105 0.020 2 25 6 6 TYR HB3 H 3.105 0.020 2 26 6 6 TYR HD1 H 7.101 0.020 1 27 6 6 TYR HD2 H 7.101 0.020 1 28 6 6 TYR HE1 H 6.837 0.020 1 29 6 6 TYR HE2 H 6.837 0.020 1 30 6 6 TYR CD1 C 132.117 0.400 3 31 6 6 TYR CE1 C 117.739 0.400 3 32 6 6 TYR N N 119.354 0.400 1 33 7 7 ARG H H 8.222 0.020 1 34 7 7 ARG HA H 4.012 0.020 1 35 7 7 ARG HB2 H 1.946 0.020 2 36 7 7 ARG HB3 H 1.880 0.020 2 37 7 7 ARG HG2 H 1.673 0.020 2 38 7 7 ARG HG3 H 1.804 0.020 2 39 7 7 ARG HD2 H 3.179 0.020 2 40 7 7 ARG HD3 H 3.244 0.020 2 41 7 7 ARG HE H 7.441 0.020 1 42 7 7 ARG N N 118.475 0.400 1 43 7 7 ARG NE N 84.759 0.400 1 44 8 8 MET H H 8.128 0.020 1 45 8 8 MET HA H 4.273 0.020 1 46 8 8 MET HB2 H 2.313 0.020 2 47 8 8 MET HB3 H 2.266 0.020 2 48 8 8 MET HG2 H 2.627 0.020 2 49 8 8 MET HG3 H 2.750 0.020 2 50 8 8 MET N N 118.925 0.400 1 51 9 9 CYS H H 7.873 0.020 1 52 9 9 CYS HA H 4.941 0.020 1 53 9 9 CYS HB2 H 3.330 0.020 2 54 9 9 CYS HB3 H 3.007 0.020 2 55 9 9 CYS N N 115.894 0.400 1 56 10 10 GLN H H 7.658 0.020 1 57 10 10 GLN HA H 4.056 0.020 1 58 10 10 GLN HB2 H 2.099 0.020 2 59 10 10 GLN HB3 H 2.099 0.020 2 60 10 10 GLN HG2 H 2.416 0.020 2 61 10 10 GLN HG3 H 2.416 0.020 2 62 10 10 GLN HE21 H 7.327 0.020 2 63 10 10 GLN HE22 H 6.894 0.020 2 64 10 10 GLN N N 118.095 0.400 1 65 10 10 GLN NE2 N 111.561 0.400 1 66 11 11 ARG H H 7.403 0.020 1 67 11 11 ARG HA H 4.078 0.020 1 68 11 11 ARG HB2 H 1.673 0.020 2 69 11 11 ARG HB3 H 1.618 0.020 2 70 11 11 ARG HG2 H 0.875 0.020 2 71 11 11 ARG HG3 H 1.356 0.020 2 72 11 11 ARG HD2 H 3.006 0.020 2 73 11 11 ARG HD3 H 3.006 0.020 2 74 11 11 ARG HE H 6.933 0.020 1 75 11 11 ARG N N 115.466 0.400 1 76 11 11 ARG NE N 84.715 0.400 1 77 12 12 TYR H H 7.276 0.020 1 78 12 12 TYR HA H 4.471 0.020 1 79 12 12 TYR HB2 H 3.033 0.020 2 80 12 12 TYR HB3 H 2.766 0.020 2 81 12 12 TYR HD1 H 7.273 0.020 1 82 12 12 TYR HD2 H 7.273 0.020 1 83 12 12 TYR HE1 H 6.898 0.020 1 84 12 12 TYR HE2 H 6.898 0.020 1 85 12 12 TYR CD1 C 132.425 0.400 3 86 12 12 TYR CE1 C 117.566 0.400 3 87 12 12 TYR N N 119.284 0.400 1 88 13 13 HIS H H 8.536 0.020 1 89 13 13 HIS HA H 4.626 0.020 1 90 13 13 HIS HB2 H 3.311 0.020 2 91 13 13 HIS HB3 H 3.197 0.020 2 92 13 13 HIS HD2 H 7.249 0.020 1 93 13 13 HIS HE1 H 8.392 0.020 1 94 13 13 HIS CB C 29.114 0.400 1 95 13 13 HIS CD2 C 119.183 0.400 1 96 13 13 HIS CE1 C 136.347 0.400 1 97 13 13 HIS N N 120.352 0.400 1 98 14 14 ASP H H 8.358 0.020 1 99 14 14 ASP HA H 4.681 0.020 1 100 14 14 ASP HB2 H 2.806 0.020 2 101 14 14 ASP HB3 H 2.747 0.020 2 102 14 14 ASP N N 121.060 0.400 1 103 15 15 ARG H H 8.853 0.020 1 104 15 15 ARG HA H 3.946 0.020 1 105 15 15 ARG HB2 H 1.924 0.020 2 106 15 15 ARG HB3 H 1.924 0.020 2 107 15 15 ARG HG2 H 1.793 0.020 2 108 15 15 ARG HG3 H 1.690 0.020 2 109 15 15 ARG HD2 H 3.236 0.020 2 110 15 15 ARG HD3 H 3.236 0.020 2 111 15 15 ARG HE H 7.427 0.020 1 112 15 15 ARG N N 125.597 0.400 1 113 15 15 ARG NE N 84.657 0.400 1 114 16 16 ARG H H 8.396 0.020 1 115 16 16 ARG HA H 4.078 0.020 1 116 16 16 ARG HB2 H 1.935 0.020 2 117 16 16 ARG HB3 H 1.935 0.020 2 118 16 16 ARG HG2 H 1.574 0.020 2 119 16 16 ARG HG3 H 1.673 0.020 2 120 16 16 ARG HD2 H 3.217 0.020 2 121 16 16 ARG HD3 H 3.217 0.020 2 122 16 16 ARG HE H 7.416 0.020 1 123 16 16 ARG N N 120.656 0.400 1 124 16 16 ARG NE N 84.490 0.400 1 125 17 17 GLU H H 8.153 0.020 1 126 17 17 GLU HA H 3.878 0.020 1 127 17 17 GLU HB2 H 1.735 0.020 2 128 17 17 GLU HB3 H 2.037 0.020 2 129 17 17 GLU HG2 H 2.300 0.020 2 130 17 17 GLU HG3 H 2.300 0.020 2 131 17 17 GLU N N 120.503 0.400 1 132 18 18 LYS H H 8.497 0.020 1 133 18 18 LYS HA H 3.883 0.020 1 134 18 18 LYS HB2 H 1.960 0.020 2 135 18 18 LYS HB3 H 1.812 0.020 2 136 18 18 LYS HG2 H 1.559 0.020 2 137 18 18 LYS HG3 H 1.460 0.020 2 138 18 18 LYS HD2 H 1.702 0.020 2 139 18 18 LYS HD3 H 1.702 0.020 2 140 18 18 LYS HE2 H 2.975 0.020 2 141 18 18 LYS HE3 H 2.975 0.020 2 142 18 18 LYS N N 120.720 0.400 1 143 19 19 LYS H H 7.899 0.020 1 144 19 19 LYS HA H 3.996 0.020 1 145 19 19 LYS HB3 H 1.944 0.020 2 146 19 19 LYS HG2 H 1.386 0.020 2 147 19 19 LYS HG3 H 1.507 0.020 2 148 19 19 LYS HD2 H 1.662 0.020 2 149 19 19 LYS HD3 H 1.706 0.020 2 150 19 19 LYS HE2 H 2.995 0.020 2 151 19 19 LYS HE3 H 2.995 0.020 2 152 19 19 LYS N N 120.025 0.400 1 153 20 20 GLN H H 8.001 0.020 1 154 20 20 GLN HA H 4.067 0.020 1 155 20 20 GLN HB2 H 2.050 0.020 2 156 20 20 GLN HB3 H 2.019 0.020 2 157 20 20 GLN HG2 H 2.429 0.020 2 158 20 20 GLN HG3 H 2.341 0.020 2 159 20 20 GLN HE21 H 7.403 0.020 2 160 20 20 GLN HE22 H 6.805 0.020 2 161 20 20 GLN N N 118.181 0.400 1 162 20 20 GLN NE2 N 111.328 0.400 1 163 21 21 CYS H H 7.976 0.020 1 164 21 21 CYS HA H 4.215 0.020 1 165 21 21 CYS HB2 H 3.389 0.020 2 166 21 21 CYS HB3 H 2.864 0.020 2 167 21 21 CYS N N 120.093 0.400 1 168 22 22 LYS H H 8.383 0.020 1 169 22 22 LYS HA H 3.903 0.020 1 170 22 22 LYS HB2 H 1.935 0.020 2 171 22 22 LYS HB3 H 1.935 0.020 2 172 22 22 LYS HG2 H 1.268 0.020 2 173 22 22 LYS HG3 H 1.707 0.020 2 174 22 22 LYS HE2 H 2.777 0.020 2 175 22 22 LYS HE3 H 2.871 0.020 2 176 22 22 LYS CG C 25.659 0.400 1 177 22 22 LYS N N 121.661 0.400 1 178 23 23 GLU H H 8.217 0.020 1 179 23 23 GLU HA H 4.075 0.020 1 180 23 23 GLU HB2 H 2.123 0.020 2 181 23 23 GLU HB3 H 2.123 0.020 2 182 23 23 GLU HG2 H 2.347 0.020 2 183 23 23 GLU HG3 H 2.493 0.020 2 184 23 23 GLU N N 119.419 0.400 1 185 24 24 GLY H H 7.899 0.020 1 186 24 24 GLY HA2 H 4.099 0.020 2 187 24 24 GLY HA3 H 3.903 0.020 2 188 24 24 GLY N N 106.163 0.400 1 189 25 25 CYS H H 7.673 0.020 1 190 25 25 CYS HA H 4.570 0.020 1 191 25 25 CYS HB2 H 3.017 0.020 2 192 25 25 CYS HB3 H 3.017 0.020 2 193 25 25 CYS N N 118.720 0.400 1 194 26 26 ARG H H 7.925 0.020 1 195 26 26 ARG HA H 4.232 0.020 1 196 26 26 ARG HB2 H 1.713 0.020 2 197 26 26 ARG HG2 H 1.493 0.020 2 198 26 26 ARG HG3 H 1.425 0.020 2 199 26 26 ARG HD2 H 3.138 0.020 2 200 26 26 ARG HD3 H 3.138 0.020 2 201 26 26 ARG HE H 7.174 0.020 1 202 26 26 ARG N N 121.150 0.400 1 203 26 26 ARG NE N 84.855 0.400 1 204 27 27 TYR H H 7.969 0.020 1 205 27 27 TYR HA H 4.701 0.020 1 206 27 27 TYR HB2 H 3.236 0.020 2 207 27 27 TYR HB3 H 2.924 0.020 2 208 27 27 TYR HD1 H 7.194 0.020 1 209 27 27 TYR HD2 H 7.194 0.020 1 210 27 27 TYR HE1 H 6.861 0.020 1 211 27 27 TYR HE2 H 6.861 0.020 1 212 27 27 TYR CD1 C 132.630 0.400 3 213 27 27 TYR CE1 C 117.525 0.400 3 214 27 27 TYR N N 119.575 0.400 1 215 28 28 GLY H H 7.823 0.020 1 216 28 28 GLY HA2 H 3.792 0.020 2 217 28 28 GLY HA3 H 3.792 0.020 2 218 28 28 GLY N N 116.007 0.400 1 stop_ save_