data_19929 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HP24stab derived from the villin headpiece subdomain ; _BMRB_accession_number 19929 _BMRB_flat_file_name bmr19929.str _Entry_type original _Submission_date 2014-04-23 _Accession_date 2014-04-23 _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 Hocking Henry G. . 2 Haese F. . . 3 Madl T. . . 4 Zacharias M. . . 5 Rief M. . . 6 Zoldak G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 145 "13C chemical shifts" 79 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-16 original author . stop_ _Original_release_date 2015-02-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A new minimal native-like compact supersecondary substructure HP24stab derived from the villin headpiece subdomain' _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 Hocking Henry G. . 2 Haese F. . . 3 Madl T. . . 4 Zacharias M. . . 5 Rief M. . . 6 Zoldak G. . . stop_ _Journal_abbreviation 'To Be Published' _Journal_name_full 'To Be Published' _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 'HP24stab derived from the villin headpiece subdomain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VILLIN-1 $VILLIN-1 stop_ _System_molecular_weight 2853.4511 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VILLIN-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VILLIN-1 _Molecular_mass 2853.4511 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; XMTRSAFANLPLWKQQALMK EKGLFX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 52 ACE 2 53 MET 3 54 THR 4 55 ARG 5 56 SER 6 57 ALA 7 58 PHE 8 59 ALA 9 60 ASN 10 61 LEU 11 62 PRO 12 63 LEU 13 64 TRP 14 65 LYS 15 66 GLN 16 67 GLN 17 68 ALA 18 69 LEU 19 70 MET 20 71 LYS 21 72 GLU 22 73 LYS 23 74 GLY 24 75 LEU 25 76 PHE 26 77 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-04 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 4CZ4 "Hp24stab Derived From The Villin Headpiece Subdomain" 92.31 26 100.00 100.00 2.88e-07 stop_ 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_ 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 $VILLIN-1 chicken 9031 Eukaryota Metazoa Gallus gallus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $VILLIN-1 'chemical synthesis' . . . . n/a . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 3mM loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VILLIN-1 3 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'RECOORD scripts' save_ save_CYANA _Saveframe_category software _Name CYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [7.5], temp [288], pressure [0.0], ionStrength [50.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.000 . mM pH 7.500 . pH pressure 1 . atm temperature 288.000 . 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 water C 13 protons ppm 42.748563 internal indirect . . . 0.93566654000 water H 1 protons ppm 4.762285 internal indirect . . . 0.98486041000 water N 15 protons ppm 117.102194 internal indirect . . . 0.99901005633 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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4cz4/ebi/HP24stabNmrStar_sorted.csh' loop_ _Software_label $CYANA stop_ loop_ _Experiment_label NOESY TOCSY 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 VILLIN-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 52 1 ACE H1 H 1.955 . 1 2 52 1 ACE H2 H 1.955 . 1 3 52 1 ACE H3 H 1.955 . 1 4 52 1 ACE CH3 C 24.352 . 1 5 53 2 MET H H 8.285 . 1 6 53 2 MET HA H 4.413 . 1 7 53 2 MET HB2 H 1.961 . 1 8 53 2 MET HB3 H 1.961 . 1 9 53 2 MET HG2 H 2.519 . 1 10 53 2 MET HG3 H 2.519 . 1 11 53 2 MET HE H 2.001 . 1 12 53 2 MET CA C 55.759 . 1 13 53 2 MET CB C 33.158 . 1 14 53 2 MET CG C 31.969 . 1 15 53 2 MET CE C 16.837 . 1 16 53 2 MET N N 126.076 . 1 17 54 3 THR H H 8.036 . 1 18 54 3 THR HA H 4.327 . 1 19 54 3 THR HB H 4.300 . 1 20 54 3 THR HG2 H 1.171 . 1 21 54 3 THR CA C 61.327 . 1 22 54 3 THR CB C 70.285 . 1 23 54 3 THR CG2 C 21.609 . 1 24 54 3 THR N N 114.854 . 1 25 55 4 ARG H H 8.487 . 1 26 55 4 ARG HA H 4.108 . 1 27 55 4 ARG HB2 H 1.706 . 2 28 55 4 ARG HB3 H 1.766 . 2 29 55 4 ARG HG2 H 1.554 . 2 30 55 4 ARG HG3 H 1.502 . 2 31 55 4 ARG HD2 H 3.070 . 1 32 55 4 ARG HD3 H 3.070 . 1 33 55 4 ARG CA C 57.442 . 1 34 55 4 ARG CB C 30.315 0.001 1 35 55 4 ARG CG C 27.069 0.007 1 36 55 4 ARG CD C 43.207 . 1 37 55 4 ARG N N 122.783 . 1 38 56 5 SER HA H 4.219 . 1 39 56 5 SER HB2 H 3.792 . 2 40 56 5 SER HB3 H 3.737 . 2 41 56 5 SER CA C 59.314 . 1 42 56 5 SER CB C 63.205 . 1 43 57 6 ALA H H 8.028 . 1 44 57 6 ALA HA H 4.103 . 1 45 57 6 ALA HB H 1.257 . 1 46 57 6 ALA CA C 53.646 . 1 47 57 6 ALA CB C 18.742 . 1 48 57 6 ALA N N 125.321 . 1 49 58 7 PHE H H 8.065 . 1 50 58 7 PHE HA H 4.217 . 1 51 58 7 PHE HB2 H 3.024 . 2 52 58 7 PHE HB3 H 2.953 . 2 53 58 7 PHE CA C 59.065 . 1 54 58 7 PHE CB C 39.395 0.001 1 55 58 7 PHE N N 119.156 . 1 56 59 8 ALA H H 7.782 . 1 57 59 8 ALA HA H 3.979 . 1 58 59 8 ALA HB H 1.332 . 1 59 59 8 ALA CA C 53.356 . 1 60 59 8 ALA CB C 18.841 . 1 61 59 8 ALA N N 120.302 . 1 62 60 9 ASN H H 7.712 . 1 63 60 9 ASN HA H 4.618 . 1 64 60 9 ASN HB2 H 2.789 . 2 65 60 9 ASN HB3 H 2.598 . 2 66 60 9 ASN HD21 H 6.789 . 1 67 60 9 ASN HD22 H 7.452 . 1 68 60 9 ASN CA C 52.938 . 1 69 60 9 ASN CB C 39.035 . 1 70 60 9 ASN N N 114.461 . 1 71 60 9 ASN ND2 N 112.611 0.004 1 72 61 10 LEU H H 7.523 . 1 73 61 10 LEU HA H 4.372 . 1 74 61 10 LEU HB2 H 1.510 . 2 75 61 10 LEU HB3 H 1.018 . 2 76 61 10 LEU HG H 1.662 . 1 77 61 10 LEU HD1 H 0.628 . 2 78 61 10 LEU HD2 H 0.697 . 2 79 61 10 LEU CA C 53.066 . 1 80 61 10 LEU CB C 41.840 0.007 1 81 61 10 LEU CG C 26.248 . 1 82 61 10 LEU CD1 C 25.946 . 2 83 61 10 LEU CD2 C 22.714 . 2 84 61 10 LEU N N 122.165 . 1 85 62 11 PRO HA H 4.289 . 1 86 62 11 PRO HB2 H 2.213 . 2 87 62 11 PRO HB3 H 1.169 . 2 88 62 11 PRO HG2 H 1.541 . 2 89 62 11 PRO HG3 H 1.965 . 2 90 62 11 PRO HD2 H 3.717 . 2 91 62 11 PRO HD3 H 3.154 . 2 92 62 11 PRO CA C 62.569 . 1 93 62 11 PRO CB C 32.245 0.001 1 94 62 11 PRO CG C 27.680 0.011 1 95 62 11 PRO CD C 50.063 0.002 1 96 63 12 LEU H H 8.588 . 1 97 63 12 LEU HA H 3.858 . 1 98 63 12 LEU HB2 H 1.615 . 1 99 63 12 LEU HB3 H 1.615 . 1 100 63 12 LEU HG H 1.515 . 1 101 63 12 LEU HD1 H 0.864 . 2 102 63 12 LEU HD2 H 0.820 . 2 103 63 12 LEU CA C 58.251 . 1 104 63 12 LEU CB C 41.317 . 1 105 63 12 LEU CG C 27.068 . 1 106 63 12 LEU CD1 C 23.823 . 2 107 63 12 LEU CD2 C 24.338 . 2 108 63 12 LEU N N 124.295 . 1 109 64 13 TRP H H 7.889 . 1 110 64 13 TRP HA H 4.404 . 1 111 64 13 TRP HB2 H 3.375 . 2 112 64 13 TRP HB3 H 3.210 . 2 113 64 13 TRP HE1 H 10.359 . 1 114 64 13 TRP CA C 58.778 . 1 115 64 13 TRP CB C 27.334 0.002 1 116 64 13 TRP N N 115.505 . 1 117 64 13 TRP NE1 N 130.220 . 1 118 65 14 LYS HA H 3.730 . 1 119 65 14 LYS HB2 H 1.326 . 2 120 65 14 LYS HB3 H 0.587 . 2 121 65 14 LYS HG2 H 0.810 . 2 122 65 14 LYS HG3 H 0.682 . 2 123 65 14 LYS HD2 H 1.355 . 1 124 65 14 LYS HD3 H 1.355 . 1 125 65 14 LYS HE2 H 2.748 . 2 126 65 14 LYS HE3 H 2.699 . 2 127 65 14 LYS CA C 57.717 . 1 128 65 14 LYS CB C 32.189 0.004 1 129 65 14 LYS CG C 24.741 0.003 1 130 65 14 LYS CD C 28.979 . 1 131 65 14 LYS CE C 42.008 0.001 1 132 66 15 GLN H H 7.673 . 1 133 66 15 GLN HA H 3.643 . 1 134 66 15 GLN HB2 H 1.925 . 2 135 66 15 GLN HB3 H 1.995 . 2 136 66 15 GLN HG2 H 2.003 . 2 137 66 15 GLN HG3 H 1.515 . 2 138 66 15 GLN HE21 H 6.501 . 1 139 66 15 GLN HE22 H 7.206 . 1 140 66 15 GLN CA C 58.829 . 1 141 66 15 GLN CB C 28.464 . 1 142 66 15 GLN CG C 33.876 0.002 1 143 66 15 GLN N N 119.360 . 1 144 66 15 GLN NE2 N 112.145 0.002 1 145 67 16 GLN H H 8.168 . 1 146 67 16 GLN HA H 3.980 . 1 147 67 16 GLN HB2 H 1.980 . 2 148 67 16 GLN HB3 H 2.076 . 2 149 67 16 GLN HG2 H 2.443 . 2 150 67 16 GLN HG3 H 2.317 . 2 151 67 16 GLN HE21 H 7.383 . 1 152 67 16 GLN HE22 H 6.783 . 1 153 67 16 GLN CA C 58.259 . 1 154 67 16 GLN CB C 28.432 0.001 1 155 67 16 GLN CG C 34.130 0.004 1 156 67 16 GLN N N 116.563 . 1 157 67 16 GLN NE2 N 111.432 0.001 1 158 68 17 ALA H H 7.725 . 1 159 68 17 ALA HA H 4.147 . 1 160 68 17 ALA HB H 1.496 . 1 161 68 17 ALA CA C 54.679 . 1 162 68 17 ALA CB C 18.320 . 1 163 68 17 ALA N N 122.499 . 1 164 69 18 LEU H H 7.978 . 1 165 69 18 LEU HA H 4.124 . 1 166 69 18 LEU HB2 H 1.779 . 2 167 69 18 LEU HB3 H 1.475 . 2 168 69 18 LEU HG H 1.647 . 1 169 69 18 LEU HD1 H 0.753 . 2 170 69 18 LEU HD2 H 0.787 . 2 171 69 18 LEU CA C 56.906 . 1 172 69 18 LEU CB C 42.121 0.003 1 173 69 18 LEU CG C 27.068 . 1 174 69 18 LEU CD1 C 25.674 . 2 175 69 18 LEU CD2 C 23.240 . 2 176 69 18 LEU N N 119.239 . 1 177 70 19 MET H H 7.908 . 1 178 70 19 MET HA H 4.200 . 1 179 70 19 MET HB2 H 2.043 . 2 180 70 19 MET HB3 H 2.085 . 2 181 70 19 MET HG2 H 2.702 . 2 182 70 19 MET HG3 H 2.534 . 2 183 70 19 MET HE H 1.980 . 1 184 70 19 MET CA C 57.267 . 1 185 70 19 MET CB C 32.555 0.001 1 186 70 19 MET CG C 32.270 0.002 1 187 70 19 MET CE C 16.942 . 1 188 70 19 MET N N 118.227 . 1 189 71 20 LYS H H 7.850 . 1 190 71 20 LYS HA H 4.126 . 1 191 71 20 LYS HB2 H 1.841 . 2 192 71 20 LYS HB3 H 1.753 . 2 193 71 20 LYS HG2 H 1.463 . 2 194 71 20 LYS HG3 H 1.376 . 2 195 71 20 LYS HD2 H 1.630 . 1 196 71 20 LYS HD3 H 1.630 . 1 197 71 20 LYS HE2 H 2.908 . 1 198 71 20 LYS HE3 H 2.908 . 1 199 71 20 LYS CA C 57.860 . 1 200 71 20 LYS CB C 32.790 0.016 1 201 71 20 LYS CG C 24.921 0.006 1 202 71 20 LYS CD C 29.229 . 1 203 71 20 LYS CE C 42.118 . 1 204 71 20 LYS N N 120.040 . 1 205 72 21 GLU HA H 4.129 . 1 206 72 21 GLU HB2 H 2.030 . 1 207 72 21 GLU HB3 H 2.030 . 1 208 72 21 GLU HG2 H 2.298 . 2 209 72 21 GLU HG3 H 2.212 . 2 210 72 21 GLU CA C 57.453 . 1 211 72 21 GLU CB C 30.060 . 1 212 72 21 GLU CG C 36.319 0.001 1 213 73 22 LYS HA H 4.214 . 1 214 73 22 LYS HB2 H 1.839 . 1 215 73 22 LYS HB3 H 1.839 . 1 216 73 22 LYS HD2 H 1.605 . 1 217 73 22 LYS HD3 H 1.605 . 1 218 73 22 LYS CA C 56.627 . 1 219 73 22 LYS CB C 32.599 . 1 220 73 22 LYS CD C 28.997 . 1 221 74 23 GLY H H 8.084 . 1 222 74 23 GLY HA2 H 3.850 . 1 223 74 23 GLY HA3 H 3.850 . 1 224 74 23 GLY CA C 45.662 . 1 225 74 23 GLY N N 108.551 . 1 226 75 24 LEU H H 7.794 . 1 227 75 24 LEU HA H 4.112 . 1 228 75 24 LEU HB2 H 1.330 . 2 229 75 24 LEU HB3 H 1.218 . 2 230 75 24 LEU HG H 1.311 . 1 231 75 24 LEU HD1 H 0.673 . 2 232 75 24 LEU HD2 H 0.738 . 2 233 75 24 LEU CA C 55.502 . 1 234 75 24 LEU CB C 42.369 0.005 1 235 75 24 LEU CG C 26.785 . 1 236 75 24 LEU CD1 C 23.497 . 2 237 75 24 LEU CD2 C 24.879 . 2 238 75 24 LEU N N 120.959 . 1 239 76 25 PHE H H 7.971 . 1 240 76 25 PHE HA H 4.504 . 1 241 76 25 PHE HB2 H 3.107 . 2 242 76 25 PHE HB3 H 2.848 . 2 243 76 25 PHE CA C 57.174 . 1 244 76 25 PHE CB C 39.394 . 1 245 76 25 PHE N N 119.166 . 1 246 77 26 NH2 HN1 H 6.995 . 2 247 77 26 NH2 HN2 H 7.283 . 2 248 77 26 NH2 N N 107.980 0.001 1 stop_ save_