data_19183 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Trp-cage 16b P12W: a Hyperstable Miniprotein ; _BMRB_accession_number 19183 _BMRB_flat_file_name bmr19183.str _Entry_type original _Submission_date 2013-04-19 _Accession_date 2013-04-19 _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 Williams Dawn V. . 2 Andersen Niels H. . 3 Kier Brandon L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-05 update BMRB 'update entry citation' 2013-12-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Circular Permutation of the Trp-cage: Fold Rescue upon Addition of a Hydrophobic Staple.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24376912 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Byrne Aimee . . 2 Kier Brandon L. . 3 Williams D. V. . 4 Scian Michele . . 5 Andersen Niels H. . stop_ _Journal_abbreviation 'RSC Adv.' _Journal_name_full 'RSC advances' _Journal_volume 2013 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Trp-cage 16b P12W: a Hyperstable Miniprotein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Trp-cage 16b P12W: a Hyperstable Miniprotein' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _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 2131.306 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; DAYAQWLADXGWASXRPPPS ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 TYR 4 ALA 5 GLN 6 TRP 7 LEU 8 ALA 9 ASP 10 DAL 11 GLY 12 TRP 13 ALA 14 SER 15 DAL 16 ARG 17 PRO 18 PRO 19 PRO 20 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 2M7D "Trp-cage 16b P12w: A Hyperstable Miniprotein" 100.00 20 100.00 100.00 1.76e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _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 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 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 H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_DAL _Saveframe_category ligand _Mol_type non-polymer _Name_common D-ALANINE _Molecular_mass 89.093 _Details . _Mol_thiol_state . _Sequence_homology_query_date . 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 . . . . . . 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 'obtained from a vendor' . . . . . 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 $entity_1 1.2 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.11 . M pH 7 . pH pressure 1 . atm temperature 280 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'natural abundance (unlabeled) - protons only. Complete, confident assignment of very small Trp-cage miniproteins requires only 1H.' 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 0.00000000 internal direct . . . 1 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' 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 'Trp-cage 16b P12W: a Hyperstable Miniprotein' _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 ASP HA H 4.252 0.01 1 2 1 1 ASP HB2 H 3.153 0.01 2 3 1 1 ASP HB3 H 2.962 0.01 2 4 2 2 ALA H H 8.311 0.02 1 5 2 2 ALA HA H 4.246 0.01 1 6 2 2 ALA HB H 1.488 0.01 1 7 3 3 TYR H H 8.849 0.02 1 8 3 3 TYR HA H 3.952 0.01 1 9 3 3 TYR HB2 H 3.185 0.01 1 10 3 3 TYR HB3 H 3.529 0.01 1 11 3 3 TYR HD1 H 7.053 0.01 3 12 3 3 TYR HD2 H 7.053 0.01 3 13 3 3 TYR HE1 H 6.780 0.01 3 14 3 3 TYR HE2 H 6.780 0.01 3 15 4 4 ALA H H 8.311 0.02 1 16 4 4 ALA HA H 4.083 0.01 1 17 4 4 ALA HB H 1.572 0.01 1 18 5 5 GLN H H 8.129 0.02 1 19 5 5 GLN HA H 3.950 0.01 1 20 5 5 GLN HB2 H 2.196 0.01 1 21 5 5 GLN HB3 H 2.121 0.01 1 22 5 5 GLN HG2 H 2.395 0.01 2 23 5 5 GLN HG3 H 2.395 0.01 2 24 5 5 GLN HE21 H 7.881 0.01 1 25 5 5 GLN HE22 H 7.048 0.01 1 26 6 6 TRP H H 8.033 0.02 1 27 6 6 TRP HA H 4.096 0.01 1 28 6 6 TRP HB2 H 3.033 0.01 1 29 6 6 TRP HB3 H 3.444 0.01 1 30 6 6 TRP HD1 H 6.767 0.01 1 31 6 6 TRP HE1 H 9.600 0.01 1 32 6 6 TRP HE3 H 6.814 0.01 1 33 6 6 TRP HZ2 H 5.732 0.01 1 34 6 6 TRP HZ3 H 6.876 0.01 1 35 6 6 TRP HH2 H 6.160 0.01 1 36 7 7 LEU H H 8.381 0.02 1 37 7 7 LEU HA H 3.284 0.01 1 38 7 7 LEU HB2 H 1.837 0.01 1 39 7 7 LEU HB3 H 1.338 0.01 1 40 7 7 LEU HG H 1.569 0.01 1 41 7 7 LEU HD1 H 0.968 0.01 1 42 7 7 LEU HD2 H 0.858 0.01 1 43 8 8 ALA H H 8.161 0.02 1 44 8 8 ALA HA H 4.000 0.01 1 45 8 8 ALA HB H 1.468 0.01 1 46 9 9 ASP H H 7.953 0.02 1 47 9 9 ASP HA H 4.531 0.01 1 48 9 9 ASP HB2 H 2.660 0.01 1 49 9 9 ASP HB3 H 2.764 0.01 1 50 10 10 DAL H H 7.378 0.02 1 51 10 10 DAL HA H 4.309 0.01 1 52 10 10 DAL HB1 H 1.263 0.01 1 53 10 10 DAL HB2 H 1.263 0.01 1 54 10 10 DAL HB3 H 1.263 0.01 1 55 11 11 GLY H H 8.393 0.02 1 56 11 11 GLY HA2 H 0.309 0.01 1 57 11 11 GLY HA3 H 3.013 0.01 1 58 12 12 TRP H H 9.118 0.02 1 59 12 12 TRP HA H 4.596 0.01 1 60 12 12 TRP HB2 H 3.528 0.01 1 61 12 12 TRP HB3 H 3.182 0.01 1 62 12 12 TRP HD1 H 7.628 0.01 1 63 12 12 TRP HE1 H 10.58 0.01 1 64 12 12 TRP HE3 H 7.924 0.01 1 65 12 12 TRP HZ2 H 7.620 0.01 1 66 12 12 TRP HZ3 H 7.213 0.01 1 67 12 12 TRP HH2 H 7.340 0.01 1 68 13 13 ALA H H 7.806 0.02 1 69 13 13 ALA HA H 4.351 0.01 1 70 13 13 ALA HB H 1.482 0.01 1 71 14 14 SER H H 8.047 0.02 1 72 14 14 SER HA H 4.080 0.01 1 73 14 14 SER HB2 H 3.840 0.01 2 74 14 14 SER HB3 H 3.840 0.01 2 75 15 15 DAL H H 7.452 0.02 1 76 15 15 DAL HA H 4.519 0.01 1 77 15 15 DAL HB1 H 1.613 0.01 1 78 15 15 DAL HB2 H 1.613 0.01 1 79 15 15 DAL HB3 H 1.613 0.01 1 80 16 16 ARG H H 8.143 0.02 1 81 16 16 ARG HA H 5.046 0.01 1 82 16 16 ARG HB2 H 1.859 0.01 1 83 16 16 ARG HB3 H 1.733 0.01 1 84 16 16 ARG HG2 H 1.729 0.01 1 85 16 16 ARG HG3 H 1.540 0.01 1 86 16 16 ARG HD2 H 3.260 0.01 1 87 16 16 ARG HD3 H 3.156 0.01 1 88 16 16 ARG HE H 7.651 0.01 1 89 17 17 PRO HA H 3.999 0.01 1 90 17 17 PRO HB2 H 1.927 0.01 1 91 17 17 PRO HB3 H 2.379 0.01 1 92 17 17 PRO HG2 H 2.065 0.01 1 93 17 17 PRO HG3 H 1.739 0.01 1 94 17 17 PRO HD2 H 3.622 0.01 1 95 17 17 PRO HD3 H 3.826 0.01 1 96 18 18 PRO HA H 2.030 0.01 1 97 18 18 PRO HB2 H 1.096 0.01 1 98 18 18 PRO HB3 H -0.42 0.01 1 99 18 18 PRO HG2 H 1.543 0.01 1 100 18 18 PRO HG3 H 1.247 0.01 1 101 18 18 PRO HD2 H 3.182 0.01 1 102 18 18 PRO HD3 H 2.290 0.01 1 103 19 19 PRO HA H 4.289 0.01 1 104 19 19 PRO HB2 H 1.960 0.01 1 105 19 19 PRO HB3 H 2.167 0.01 1 106 19 19 PRO HG2 H 1.793 0.01 1 107 19 19 PRO HG3 H 1.735 0.01 1 108 19 19 PRO HD2 H 2.863 0.01 1 109 19 19 PRO HD3 H 3.097 0.01 1 110 20 20 SER H H 7.938 0.02 1 111 20 20 SER HA H 4.140 0.01 1 112 20 20 SER HB2 H 3.772 0.01 2 113 20 20 SER HB3 H 3.772 0.01 2 stop_ save_