data_30496 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Heterogeneous-Backbone Mimics of a Designed Disulfide-Rich Protein: Aib turn ; _BMRB_accession_number 30496 _BMRB_flat_file_name bmr30496.str _Entry_type original _Submission_date 2018-07-20 _Accession_date 2018-07-20 _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 Cabalteja C. C. . 2 Mihalko D. S. . 3 Horne W. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 175 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-15 update BMRB 'update entry citation' 2018-11-12 original author 'original release' stop_ _Original_release_date 2018-07-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Heterogeneous-Backbone Foldamer Mimics of a Computationally Designed, Disulfide-Rich Miniprotein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30326175 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cabalteja C. C. . 2 Mihalko D. S. . 3 Horne W. S. . stop_ _Journal_abbreviation Chembiochem. _Journal_volume 20 _Journal_issue 1 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 103 _Page_last 110 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Designed peptide NC_HEE_D1: Aib turn mutant' _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 3260.814 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; NDKCKELKKRYXGCEVRCDX PRYEVHCX ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ASP 3 LYS 4 CYS 5 LYS 6 GLU 7 LEU 8 LYS 9 LYS 10 ARG 11 TYR 12 AIB 13 GLY 14 CYS 15 GLU 16 VAL 17 ARG 18 CYS 19 ASP 20 DPR 21 PRO 22 ARG 23 TYR 24 GLU 25 VAL 26 HIS 27 CYS 28 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DPR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PROLINE _BMRB_code DPR _PDB_code DPR _Standard_residue_derivative . _Molecular_mass 115.130 _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 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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_ save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code AIB _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _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 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB1 ? ? SING CA CB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HO2 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? 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 . 32630 . . . . 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 '0.2 mM NA DSS, 0.5 mM NA Designed peptide NC_HEE_D1: Aib turn mutant, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.2 mM 'natural abundance' $entity_1 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' 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_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 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 'ionic strength' 10 . mM pH 4.0 . pH pressure 1 . atm temperature 275 . 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 H 1 'methyl protons' ppm 0.000 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 TOCSY' '2D COSY' '2D NOESY' 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 1 1 ASN HA H 4.342 0.000 1 2 1 1 ASN HB2 H 3.013 0.000 1 3 1 1 ASN HB3 H 3.013 0.000 1 4 1 1 ASN HD21 H 7.059 0.000 2 5 1 1 ASN HD22 H 7.771 0.000 2 6 2 2 ASP H H 8.803 0.000 1 7 2 2 ASP HA H 4.700 0.003 1 8 2 2 ASP HB2 H 2.836 0.001 2 9 2 2 ASP HB3 H 2.700 0.001 2 10 3 3 LYS H H 8.497 0.001 1 11 3 3 LYS HA H 4.052 0.000 1 12 3 3 LYS HB2 H 1.771 0.000 1 13 3 3 LYS HB3 H 1.771 0.000 1 14 3 3 LYS HG2 H 1.336 0.002 2 15 3 3 LYS HG3 H 1.204 0.001 2 16 3 3 LYS HD2 H 1.587 0.000 1 17 3 3 LYS HD3 H 1.587 0.000 1 18 3 3 LYS HE2 H 2.815 0.000 1 19 3 3 LYS HE3 H 2.815 0.000 1 20 4 4 CYS H H 8.369 0.000 1 21 4 4 CYS HA H 4.201 0.001 1 22 4 4 CYS HB2 H 3.289 0.001 1 23 4 4 CYS HB3 H 3.289 0.001 1 24 5 5 LYS H H 7.891 0.000 1 25 5 5 LYS HA H 3.904 0.001 1 26 5 5 LYS HB2 H 1.853 0.001 1 27 5 5 LYS HB3 H 1.853 0.001 1 28 5 5 LYS HG2 H 1.548 0.000 2 29 5 5 LYS HG3 H 1.372 0.000 2 30 5 5 LYS HD2 H 1.696 0.000 1 31 5 5 LYS HD3 H 1.696 0.000 1 32 5 5 LYS HE2 H 2.985 0.000 1 33 5 5 LYS HE3 H 2.985 0.000 1 34 6 6 GLU H H 7.988 0.000 1 35 6 6 GLU HA H 4.043 0.001 1 36 6 6 GLU HB2 H 2.093 0.001 1 37 6 6 GLU HB3 H 2.093 0.001 1 38 6 6 GLU HG2 H 2.440 0.001 2 39 6 6 GLU HG3 H 2.331 0.001 2 40 7 7 LEU H H 8.177 0.001 1 41 7 7 LEU HA H 4.063 0.001 1 42 7 7 LEU HB2 H 1.879 0.001 2 43 7 7 LEU HB3 H 1.353 0.002 2 44 7 7 LEU HG H 1.643 0.002 1 45 7 7 LEU HD1 H 0.484 0.001 2 46 7 7 LEU HD2 H 0.694 0.001 2 47 8 8 LYS H H 8.230 0.000 1 48 8 8 LYS HA H 4.010 0.001 1 49 8 8 LYS HB2 H 1.854 0.002 1 50 8 8 LYS HB3 H 1.854 0.002 1 51 8 8 LYS HG2 H 1.454 0.000 1 52 8 8 LYS HG3 H 1.454 0.000 1 53 8 8 LYS HD2 H 1.679 0.000 1 54 8 8 LYS HD3 H 1.679 0.000 1 55 8 8 LYS HE2 H 3.033 0.000 1 56 8 8 LYS HE3 H 3.033 0.000 1 57 9 9 LYS H H 7.484 0.001 1 58 9 9 LYS HA H 4.112 0.001 1 59 9 9 LYS HB2 H 1.852 0.001 1 60 9 9 LYS HB3 H 1.852 0.001 1 61 9 9 LYS HG2 H 1.511 0.000 2 62 9 9 LYS HG3 H 1.407 0.000 2 63 9 9 LYS HD2 H 1.671 0.000 1 64 9 9 LYS HD3 H 1.671 0.000 1 65 9 9 LYS HE2 H 2.962 0.000 1 66 9 9 LYS HE3 H 2.962 0.000 1 67 10 10 ARG H H 7.778 0.003 1 68 10 10 ARG HA H 4.046 0.003 1 69 10 10 ARG HB2 H 1.743 0.001 2 70 10 10 ARG HB3 H 1.552 0.003 2 71 10 10 ARG HG2 H 1.243 0.000 2 72 10 10 ARG HG3 H 0.972 0.001 2 73 10 10 ARG HD2 H 2.904 0.030 2 74 10 10 ARG HD3 H 2.844 0.004 2 75 10 10 ARG HE H 7.037 0.001 1 76 11 11 TYR H H 7.849 0.001 1 77 11 11 TYR HA H 4.666 0.002 1 78 11 11 TYR HB2 H 3.005 0.000 2 79 11 11 TYR HB3 H 2.580 0.001 2 80 11 11 TYR HD1 H 7.173 0.000 1 81 11 11 TYR HD2 H 7.173 0.000 1 82 11 11 TYR HE1 H 6.739 0.000 1 83 11 11 TYR HE2 H 6.739 0.000 1 84 12 12 AIB H H 7.272 0.001 1 85 12 12 AIB HB11 H 1.430 0.000 2 86 12 12 AIB HB21 H 1.609 0.000 2 87 13 13 GLY H H 8.550 0.000 1 88 13 13 GLY HA2 H 4.066 0.001 2 89 13 13 GLY HA3 H 3.969 0.000 2 90 14 14 CYS H H 8.149 0.000 1 91 14 14 CYS HA H 5.157 0.001 1 92 14 14 CYS HB2 H 3.505 0.001 2 93 14 14 CYS HB3 H 2.558 0.002 2 94 15 15 GLU H H 8.478 0.000 1 95 15 15 GLU HA H 4.621 0.000 1 96 15 15 GLU HB2 H 2.156 0.000 1 97 15 15 GLU HB3 H 2.156 0.000 1 98 15 15 GLU HG2 H 2.467 0.004 2 99 15 15 GLU HG3 H 2.340 0.000 2 100 16 16 VAL H H 8.762 0.001 1 101 16 16 VAL HA H 4.839 0.000 1 102 16 16 VAL HB H 1.962 0.001 1 103 16 16 VAL HG1 H 0.851 0.001 2 104 16 16 VAL HG2 H 0.908 0.002 2 105 17 17 ARG H H 8.965 0.001 1 106 17 17 ARG HA H 4.685 0.001 1 107 17 17 ARG HB2 H 1.833 0.007 2 108 17 17 ARG HB3 H 1.721 0.001 2 109 17 17 ARG HG2 H 1.598 0.000 2 110 17 17 ARG HG3 H 1.511 0.003 2 111 17 17 ARG HD2 H 3.151 0.001 1 112 17 17 ARG HD3 H 3.151 0.001 1 113 17 17 ARG HE H 7.250 0.001 1 114 18 18 CYS H H 8.947 0.000 1 115 18 18 CYS HA H 4.770 0.000 1 116 18 18 CYS HB2 H 3.656 0.001 2 117 18 18 CYS HB3 H 3.109 0.001 2 118 19 19 ASP H H 8.611 0.000 1 119 19 19 ASP HA H 5.139 0.002 1 120 19 19 ASP HB2 H 2.678 0.000 2 121 19 19 ASP HB3 H 2.472 0.002 2 122 20 20 DPR HA H 4.702 0.001 1 123 20 20 DPR HB2 H 2.313 0.000 2 124 20 20 DPR HB3 H 1.929 0.001 2 125 20 20 DPR HD2 H 3.889 0.002 2 126 20 20 DPR HD3 H 3.478 0.001 2 127 20 20 DPR HG2 H 2.170 0.000 2 128 20 20 DPR HG3 H 2.034 0.003 2 129 21 21 PRO HA H 4.563 0.001 1 130 21 21 PRO HB2 H 2.219 0.001 2 131 21 21 PRO HB3 H 2.137 0.000 2 132 21 21 PRO HG2 H 2.088 0.000 2 133 21 21 PRO HG3 H 1.872 0.000 2 134 21 21 PRO HD2 H 3.977 0.002 2 135 21 21 PRO HD3 H 3.710 0.000 2 136 22 22 ARG H H 7.657 0.001 1 137 22 22 ARG HA H 4.446 0.002 1 138 22 22 ARG HB2 H 1.828 0.000 1 139 22 22 ARG HB3 H 1.828 0.000 1 140 22 22 ARG HG2 H 1.551 0.001 1 141 22 22 ARG HG3 H 1.551 0.001 1 142 22 22 ARG HD2 H 3.194 0.000 1 143 22 22 ARG HD3 H 3.194 0.000 1 144 22 22 ARG HE H 7.226 0.004 1 145 23 23 TYR H H 8.203 0.000 1 146 23 23 TYR HA H 5.195 0.002 1 147 23 23 TYR HB2 H 2.789 0.001 2 148 23 23 TYR HB3 H 2.712 0.002 2 149 23 23 TYR HD1 H 6.913 0.000 1 150 23 23 TYR HD2 H 6.913 0.000 1 151 23 23 TYR HE1 H 6.719 0.000 1 152 23 23 TYR HE2 H 6.719 0.000 1 153 24 24 GLU H H 8.736 0.000 1 154 24 24 GLU HA H 4.607 0.000 1 155 24 24 GLU HB2 H 1.911 0.000 1 156 24 24 GLU HB3 H 1.911 0.000 1 157 24 24 GLU HG2 H 2.270 0.000 1 158 24 24 GLU HG3 H 2.270 0.000 1 159 25 25 VAL H H 8.616 0.000 1 160 25 25 VAL HA H 4.614 0.002 1 161 25 25 VAL HB H 1.692 0.004 1 162 25 25 VAL HG1 H 0.396 0.001 2 163 25 25 VAL HG2 H 0.584 0.001 2 164 26 26 HIS H H 9.122 0.000 1 165 26 26 HIS HA H 4.989 0.001 1 166 26 26 HIS HB2 H 3.281 0.001 2 167 26 26 HIS HB3 H 3.149 0.000 2 168 26 26 HIS HD2 H 7.215 0.000 1 169 26 26 HIS HE1 H 8.597 0.000 1 170 27 27 CYS H H 9.198 0.000 1 171 27 27 CYS HA H 4.850 0.000 1 172 27 27 CYS HB2 H 3.231 0.000 2 173 27 27 CYS HB3 H 2.855 0.000 2 174 28 28 NH2 HN1 H 7.198 0.000 2 175 28 28 NH2 HN2 H 7.833 0.000 2 stop_ save_