data_19180 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Trp-cage Circular Permutant ; _BMRB_accession_number 19180 _BMRB_flat_file_name bmr19180.str _Entry_type original _Submission_date 2013-04-18 _Accession_date 2013-04-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'A circular permutant of the Trp-cage, with a 2 residue loop insertion (between previous N and C termini) and a 1 residue excision (of Gly15, to create new N and C termini).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Byrne Aimee . . 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" 112 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 Circular Permutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Trp-cage Circular Permutant' $Trp-cage 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_Trp-cage _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Trp-cage _Molecular_mass 2216.412 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; RPPPSDXAAYAQWLADXGWA S ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 PRO 3 PRO 4 PRO 5 SER 6 ASP 7 AIB 8 ALA 9 ALA 10 TYR 11 ALA 12 GLN 13 TRP 14 LEU 15 ALA 16 ASP 17 DAL 18 GLY 19 TRP 20 ALA 21 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 2M7C "Circular Permutation Of The Trp-cage: Fold Rescue Upon Addition Of A Hydrophobic Staple" 100.00 21 100.00 100.00 6.49e-03 stop_ save_ ###################### # Polymer residues # ###################### 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 no _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_ 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 no _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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Trp-cage . . . . not applicable 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 _Details $Trp-cage 'obtained from a vendor' . . . . . 'Incorporated into the peptide chain as per standard amino acids.' 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 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $Trp-cage 1.5 mM '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_ ####################### # 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 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 Circular Permutant' _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 ARG HA H 4.509 0.01 1 2 1 1 ARG HB2 H 1.979 0.01 1 3 1 1 ARG HB3 H 1.821 0.01 1 4 1 1 ARG HG2 H 1.936 0.01 1 5 1 1 ARG HG3 H 1.645 0.01 1 6 1 1 ARG HD2 H 3.173 0.01 2 7 1 1 ARG HD3 H 3.173 0.01 2 8 1 1 ARG HE H 7.421 0.01 1 9 2 2 PRO HA H 4.006 0.01 1 10 2 2 PRO HB2 H 1.724 0.01 1 11 2 2 PRO HB3 H 2.422 0.01 1 12 2 2 PRO HG2 H 2.101 0.01 1 13 2 2 PRO HG3 H 2.007 0.01 1 14 2 2 PRO HD2 H 3.526 0.01 1 15 2 2 PRO HD3 H 3.811 0.01 1 16 3 3 PRO HA H 2.262 0.01 1 17 3 3 PRO HB2 H 1.115 0.01 1 18 3 3 PRO HB3 H -0.07 0.01 1 19 3 3 PRO HG2 H 1.454 0.01 1 20 3 3 PRO HG3 H 1.646 0.01 1 21 3 3 PRO HD2 H 3.237 0.01 1 22 3 3 PRO HD3 H 2.548 0.01 1 23 4 4 PRO HA H 4.336 0.01 1 24 4 4 PRO HB2 H 1.956 0.01 1 25 4 4 PRO HB3 H 2.164 0.01 1 26 4 4 PRO HG2 H 1.794 0.01 1 27 4 4 PRO HG3 H 1.735 0.01 1 28 4 4 PRO HD2 H 2.711 0.01 1 29 4 4 PRO HD3 H 3.054 0.01 1 30 5 5 SER H H 8.229 0.02 1 31 5 5 SER HA H 4.189 0.01 1 32 5 5 SER HB2 H 3.837 0.01 1 33 5 5 SER HB3 H 3.764 0.01 1 34 6 6 ASP H H 7.852 0.02 1 35 6 6 ASP HA H 4.511 0.01 1 36 6 6 ASP HB2 H 2.716 0.01 1 37 6 6 ASP HB3 H 2.618 0.01 1 38 7 7 AIB H H 8.769 0.02 1 39 8 8 ALA H H 8.338 0.02 1 40 8 8 ALA HA H 4.239 0.01 1 41 8 8 ALA HB H 1.500 0.01 1 42 9 9 ALA H H 8.272 0.01 1 43 9 9 ALA HA H 4.474 0.01 1 44 9 9 ALA HB H 1.542 0.01 1 45 10 10 TYR H H 8.545 0.02 1 46 10 10 TYR HA H 3.931 0.01 1 47 10 10 TYR HB2 H 3.183 0.01 1 48 10 10 TYR HB3 H 3.119 0.01 1 49 10 10 TYR HD1 H 7.011 0.01 3 50 10 10 TYR HD2 H 7.011 0.01 3 51 10 10 TYR HE1 H 6.754 0.01 3 52 10 10 TYR HE2 H 6.754 0.01 3 53 11 11 ALA H H 8.417 0.02 1 54 11 11 ALA HA H 4.125 0.01 1 55 11 11 ALA HB H 1.585 0.01 1 56 12 12 GLN H H 8.164 0.02 1 57 12 12 GLN HA H 3.955 0.01 1 58 12 12 GLN HB2 H 2.181 0.01 1 59 12 12 GLN HB3 H 2.100 0.01 1 60 12 12 GLN HG2 H 2.407 0.01 2 61 12 12 GLN HG3 H 2.407 0.01 2 62 12 12 GLN HE21 H 8.027 0.01 1 63 12 12 GLN HE22 H 7.048 0.01 1 64 13 13 TRP H H 7.964 0.02 1 65 13 13 TRP HA H 4.120 0.01 1 66 13 13 TRP HB2 H 2.997 0.01 1 67 13 13 TRP HB3 H 3.515 0.01 1 68 13 13 TRP HD1 H 6.752 0.01 1 69 13 13 TRP HE1 H 9.214 0.01 1 70 13 13 TRP HE3 H 6.817 0.01 1 71 13 13 TRP HZ2 H 6.093 0.01 1 72 13 13 TRP HZ3 H 6.876 0.01 1 73 13 13 TRP HH2 H 6.530 0.01 1 74 14 14 LEU H H 8.458 0.02 1 75 14 14 LEU HA H 3.245 0.01 1 76 14 14 LEU HB2 H 1.725 0.01 1 77 14 14 LEU HB3 H 1.433 0.01 1 78 14 14 LEU HG H 1.512 0.01 1 79 14 14 LEU HD1 H 0.940 0.01 1 80 14 14 LEU HD2 H 0.880 0.01 1 81 15 15 ALA H H 7.924 0.02 1 82 15 15 ALA HA H 3.991 0.01 1 83 15 15 ALA HB H 1.466 0.01 1 84 16 16 ASP H H 8.099 0.02 1 85 16 16 ASP HA H 4.454 0.01 1 86 16 16 ASP HB2 H 2.711 0.01 1 87 16 16 ASP HB3 H 2.801 0.01 1 88 17 17 DAL H H 7.290 0.02 1 89 17 17 DAL HA H 4.328 0.01 1 90 17 17 DAL HB1 H 1.225 0.01 1 91 17 17 DAL HB2 H 1.225 0.01 1 92 17 17 DAL HB3 H 1.225 0.01 1 93 18 18 GLY H H 8.187 0.01 1 94 18 18 GLY HA2 H 2.807 0.01 1 95 18 18 GLY HA3 H 0.645 0.01 1 96 19 19 TRP H H 8.767 0.02 1 97 19 19 TRP HA H 4.627 0.01 1 98 19 19 TRP HB2 H 3.517 0.01 1 99 19 19 TRP HB3 H 3.166 0.01 1 100 19 19 TRP HD1 H 7.571 0.01 1 101 19 19 TRP HE1 H 10.53 0.01 1 102 19 19 TRP HE3 H 7.849 0.01 1 103 19 19 TRP HZ2 H 7.584 0.01 1 104 19 19 TRP HZ3 H 7.243 0.01 1 105 19 19 TRP HH2 H 7.345 0.01 1 106 20 20 ALA H H 7.851 0.02 1 107 20 20 ALA HA H 4.498 0.01 1 108 20 20 ALA HB H 1.406 0.01 1 109 21 21 SER H H 7.580 0.02 1 110 21 21 SER HA H 4.047 0.01 1 111 21 21 SER HB2 H 3.469 0.01 2 112 21 21 SER HB3 H 3.861 0.01 2 stop_ save_