data_16399 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Role of Trp-Trp interactions in Trpzip beta-hairpin formation, structure and stability ; _BMRB_accession_number 16399 _BMRB_flat_file_name bmr16399.str _Entry_type new _Submission_date 2009-07-09 _Accession_date 2009-07-09 _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 Wu Ling . . 2 McElheny Dan . . 3 Huang Rong . . 4 Keiderling Timothy A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-21 update BMRB 'complete entry citation' 2009-08-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16407 'w2w11 counterpart' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Role of tryptophan-tryptophan interactions in Trpzip beta-hairpin formation, structure, and stability.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19788311 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Ling . . 2 McElheny Dan . . 3 Huang Rong . . 4 Keiderling Timothy A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 48 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10362 _Page_last 10371 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'W4W9 Monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label monomer $W4W9 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_W4W9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common W4W9 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence SVTWENGKWTVK loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 THR 4 TRP 5 GLU 6 ASN 7 GLY 8 LYS 9 TRP 10 THR 11 VAL 12 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $W4W9 . . . . . . 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 $W4W9 'chemical synthesis' . . . . . 'Fmoc-based solid-state 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 _Isotopic_labeling $W4W9 4 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2_01 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Room Temperature Probe' 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 281 0.1 K pH 5.8 0.2 pH pressure 1 . atm 'ionic strength' 0.02 0.002 M 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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' 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 monomer _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 SER HA H 4.85 . 1 2 1 1 SER HB2 H 4.21 . 2 3 1 1 SER HB3 H 4.21 . 2 4 2 2 VAL H H 8.74 . 1 5 2 2 VAL HA H 4.85 . 1 6 2 2 VAL HB H 2.03 . 1 7 2 2 VAL HG1 H 0.87 . 2 8 2 2 VAL HG2 H 0.87 . 2 9 3 3 THR H H 8.91 . 1 10 3 3 THR HA H 4.85 . 1 11 3 3 THR HB H 4.09 . 1 12 3 3 THR HG1 H 2.03 . 1 13 4 4 TRP H H 8.79 . 1 14 4 4 TRP HA H 4.62 . 1 15 4 4 TRP HB2 H 2.96 . 2 16 4 4 TRP HB3 H 2.29 . 2 17 4 4 TRP HD1 H 6.82 . 1 18 4 4 TRP HE1 H 9.92 . 1 19 4 4 TRP HE3 H 5.84 . 1 20 4 4 TRP HH2 H 6.96 . 1 21 4 4 TRP HZ2 H 7.25 . 1 22 4 4 TRP HZ3 H 6.51 . 1 23 5 5 GLU H H 8.41 . 1 24 5 5 GLU HA H 4.20 . 1 25 5 5 GLU HB2 H 1.75 . 2 26 5 5 GLU HB3 H 1.86 . 2 27 5 5 GLU HG2 H 2.07 . 2 28 5 5 GLU HG3 H 2.07 . 2 29 6 6 ASN H H 8.98 . 1 30 6 6 ASN HA H 4.21 . 1 31 6 6 ASN HB2 H 2.84 . 2 32 6 6 ASN HB3 H 2.60 . 2 33 6 6 ASN HD21 H 7.66 . 2 34 6 6 ASN HD22 H 7.66 . 2 35 7 7 GLY H H 7.66 . 1 36 7 7 GLY HA2 H 3.75 . 2 37 7 7 GLY HA3 H 3.29 . 2 38 8 8 LYS H H 6.92 . 1 39 8 8 LYS HA H 4.08 . 1 40 8 8 LYS HB2 H 1.62 . 2 41 8 8 LYS HB3 H 1.62 . 2 42 8 8 LYS HD2 H 1.55 . 2 43 8 8 LYS HD3 H 1.55 . 2 44 8 8 LYS HG2 H 1.10 . 2 45 8 8 LYS HG3 H 1.10 . 2 46 9 9 TRP H H 8.38 . 1 47 9 9 TRP HA H 5.04 . 1 48 9 9 TRP HB2 H 3.13 . 2 49 9 9 TRP HB3 H 3.10 . 2 50 9 9 TRP HD1 H 7.41 . 1 51 9 9 TRP HE1 H 10.24 . 1 52 9 9 TRP HE3 H 7.45 . 1 53 9 9 TRP HH2 H 7.16 . 1 54 9 9 TRP HZ2 H 7.35 . 1 55 9 9 TRP HZ3 H 7.08 . 1 56 10 10 THR H H 9.27 . 1 57 10 10 THR HA H 4.50 . 1 58 10 10 THR HB H 4.07 . 1 59 10 10 THR HG2 H 1.13 . 1 60 11 11 VAL H H 8.59 . 1 61 11 11 VAL HA H 4.50 . 1 62 11 11 VAL HB H 2.04 . 1 63 11 11 VAL HG1 H 1.00 . 2 64 11 11 VAL HG2 H 0.95 . 2 65 12 12 LYS H H 8.31 . 1 66 12 12 LYS HA H 4.26 . 1 67 12 12 LYS HB2 H 1.80 . 2 68 12 12 LYS HB3 H 1.80 . 2 69 12 12 LYS HD2 H 1.67 . 2 70 12 12 LYS HD3 H 1.67 . 2 71 12 12 LYS HG2 H 1.35 . 2 72 12 12 LYS HG3 H 1.35 . 2 stop_ save_