data_21002 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of TZ2C-BG ; _BMRB_accession_number 21002 _BMRB_flat_file_name bmr21002.str _Entry_type original _Submission_date 2011-03-11 _Accession_date 2011-03-14 _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 McElheny Dan . . 2 Keiderling Timothy A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "coupling constants" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-07 original author 'original release, coordinate file annotated by PDBj' stop_ save_ ############################# # Citation for this entry # ############################# save_citation2 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Role of different beta-turns in beta-hairpin conformation and stability studied by optical spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21989967 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Ling . . 2 McElheny Dan . . 3 Setnicka Vladimir . . 4 Hilario Jovencio . . 5 Keiderling Timothy A. . stop_ _Journal_abbreviation . _Journal_volume 80 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 44 _Page_last 60 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tryptophan Zipper analogue' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TrpZip2c-BG $TrpZip2c-BG 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_TrpZip2c-BG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TrpZip2c-BG _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence AWAWEXGKWAWKX loop_ _Residue_seq_code _Residue_label 1 ALA 2 TRP 3 ALA 4 TRP 5 GLU 6 AIB 7 GLY 8 LYS 9 TRP 10 ALA 11 TRP 12 LYS 13 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code . _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Mar 28 01:54:09 2011 ; 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 $TrpZip2c-BG . . . . . . 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 $TrpZip2c-BG 'chemical synthesis' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TrpZip2c-BG . mM 4 4.1 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 temperature 283 . K pH 5.8 . pH pressure 1 . atm 'ionic strength' 0.02 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details DSS 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 external indirect . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' 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 TrpZip2c-BG _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 ALA H H 6.81 0.1 1 2 1 1 ALA HA H 4.00 0.1 1 3 1 1 ALA HB H 1.14 0.1 1 4 2 2 TRP H H 8.08 0.1 1 5 2 2 TRP HA H 5.04 0.1 1 6 2 2 TRP HB2 H 3.07 0.1 2 7 2 2 TRP HB3 H 2.86 0.1 2 8 2 2 TRP HD1 H 7.21 0.1 1 9 2 2 TRP HE1 H 9.94 0.1 1 10 2 2 TRP HE3 H 7.36 0.1 1 11 2 2 TRP HZ3 H 7.15 0.1 1 12 2 2 TRP HH2 H 7.21 0.1 1 13 3 3 ALA H H 9.64 0.1 1 14 3 3 ALA HA H 4.94 0.1 1 15 3 3 ALA HB H 1.41 0.1 1 16 4 4 TRP H H 8.82 0.1 1 17 4 4 TRP HA H 4.64 0.1 1 18 4 4 TRP HB2 H 1.94 0.1 2 19 4 4 TRP HB3 H 2.90 0.1 2 20 4 4 TRP HD1 H 6.76 0.1 1 21 4 4 TRP HE1 H 9.91 0.1 1 22 4 4 TRP HE3 H 5.72 0.1 1 23 4 4 TRP HZ2 H 7.20 0.1 1 24 4 4 TRP HZ3 H 6.47 0.1 1 25 4 4 TRP HH2 H 6.95 0.1 1 26 5 5 GLU H H 8.77 0.1 1 27 5 5 GLU HA H 4.31 0.1 1 28 5 5 GLU HB2 H 1.73 0.1 2 29 5 5 GLU HB3 H 1.78 0.1 2 30 5 5 GLU HG2 H 2.03 0.1 2 31 5 5 GLU HG3 H 2.06 0.1 2 32 6 6 AIB H H 8.89 0.1 1 33 6 6 AIB HB11 H 1.30 0.1 1 34 6 6 AIB HB12 H 1.30 0.1 1 35 6 6 AIB HB13 H 1.30 0.1 1 36 6 6 AIB HB21 H 1.30 0.1 1 37 6 6 AIB HB22 H 1.30 0.1 1 38 6 6 AIB HB23 H 1.30 0.1 1 39 7 7 GLY H H 7.47 0.1 1 40 7 7 GLY HA2 H 3.77 0.1 2 41 7 7 GLY HA3 H 3.13 0.1 2 42 8 8 LYS H H 7.02 0.1 1 43 8 8 LYS HA H 4.24 0.1 1 44 8 8 LYS HB2 H 1.76 0.1 2 45 8 8 LYS HB3 H 1.76 0.1 2 46 8 8 LYS HG2 H 1.29 0.1 2 47 8 8 LYS HG3 H 1.21 0.1 2 48 8 8 LYS HD2 H 1.64 0.1 2 49 8 8 LYS HD3 H 1.64 0.1 2 50 8 8 LYS HE2 H 2.97 0.1 2 51 8 8 LYS HE3 H 2.97 0.1 2 52 9 9 TRP H H 8.22 0.1 1 53 9 9 TRP HA H 5.11 0.1 1 54 9 9 TRP HB2 H 3.20 0.1 2 55 9 9 TRP HB3 H 2.76 0.1 2 56 9 9 TRP HD1 H 7.06 0.1 1 57 9 9 TRP HE1 H 9.66 0.1 1 58 9 9 TRP HZ2 H 7.11 0.1 1 59 9 9 TRP HZ3 H 7.22 0.1 1 60 9 9 TRP HH2 H 7.03 0.1 1 61 10 10 ALA H H 9.81 0.1 1 62 10 10 ALA HA H 5.00 0.1 1 63 10 10 ALA HB H 1.43 0.1 1 64 11 11 TRP H H 8.85 0.1 1 65 11 11 TRP HA H 4.09 0.1 1 66 11 11 TRP HB2 H 1.90 0.1 2 67 11 11 TRP HB3 H 2.74 0.1 2 68 11 11 TRP HD1 H 6.71 0.1 1 69 11 11 TRP HE1 H 9.91 0.1 1 70 11 11 TRP HE3 H 5.35 0.1 1 71 11 11 TRP HZ2 H 7.21 0.1 1 72 11 11 TRP HZ3 H 6.45 0.1 1 73 11 11 TRP HH2 H 6.95 0.1 1 74 12 12 LYS H H 8.13 0.1 1 75 12 12 LYS HA H 4.18 0.1 1 76 12 12 LYS HB2 H 1.45 0.1 2 77 12 12 LYS HB3 H 1.45 0.1 2 78 12 12 LYS HG2 H 1.24 0.1 2 79 12 12 LYS HG3 H 1.24 0.1 2 80 12 12 LYS HD2 H 1.62 0.1 2 81 12 12 LYS HD3 H 1.62 0.1 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details 'in-phase cosy' loop_ _Experiment_label '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name TrpZip2c-BG _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 1 ALA H 1 ALA HA 3.0 . . 0.2 2 3JHNHA 2 TRP H 2 TRP HA 4.0 . . 0.2 3 3JHNHA 3 ALA H 3 ALA HA 8.7 . . 0.2 4 3JHNHA 4 TRP H 4 TRP HA 6.0 . . 0.2 5 3JHNHA 5 GLU H 5 GLU HA 8.3 . . 0.2 6 3JHNHA 8 LYS H 8 LYS HA 4.0 . . 0.2 7 3JHNHA 9 TRP H 9 TRP HA 4.0 . . 0.2 8 3JHNHA 10 ALA H 10 ALA HA 8.5 . . 0.2 9 3JHNHA 11 TRP H 11 TRP HA 3.0 . . 0.2 10 3JHNHA 12 LYS H 12 LYS HA 8.9 . . 0.2 stop_ save_